Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110147/Gau-11552.inp" -scrdir="/scratch/webmo-13362/110147/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11553. 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 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------- O3S(-2) ------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.48 B2 1.75 B3 1.75 A1 120.00001 A2 120.00001 D1 -119.99999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.48 estimate D2E/DX2 ! ! R2 R(1,3) 1.75 estimate D2E/DX2 ! ! R3 R(1,4) 1.75 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 97.1807 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 130.8934 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1.480000 3 8 0 1.515544 0.000000 -0.875000 4 8 0 -0.757772 1.312500 -0.875000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.480000 0.000000 3 O 1.750000 2.800518 0.000000 4 O 1.750000 2.800518 2.625000 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.193777 0.239252 0.000000 2 8 0 0.775110 1.358027 0.000000 3 8 0 -0.193777 -0.918265 1.312500 4 8 0 -0.193777 -0.918265 -1.312500 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5685479 7.1874483 4.1578443 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 160.2660660517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 1.15D-02 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3290320. 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) = -623.594453222 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0049 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.55349 -18.67913 -18.61490 -18.61490 -7.58528 Alpha occ. eigenvalues -- -5.55054 -5.54926 -5.54371 -0.58251 -0.42537 Alpha occ. eigenvalues -- -0.37717 -0.12765 0.03319 0.04528 0.04537 Alpha occ. eigenvalues -- 0.15976 0.17871 0.19940 0.23277 0.25215 Alpha occ. eigenvalues -- 0.27489 Alpha virt. eigenvalues -- 0.50016 0.51161 0.57213 0.72591 0.78053 Alpha virt. eigenvalues -- 0.78150 0.85931 1.14194 1.15406 1.21192 Alpha virt. eigenvalues -- 1.22797 1.26993 1.38702 1.39425 1.41010 Alpha virt. eigenvalues -- 1.45133 1.47464 1.48088 1.49335 1.56388 Alpha virt. eigenvalues -- 1.59849 1.74243 1.80790 1.91494 2.24015 Alpha virt. eigenvalues -- 2.24019 2.28854 2.32238 2.33160 2.33352 Alpha virt. eigenvalues -- 2.34801 2.37579 2.41178 2.45017 2.55848 Alpha virt. eigenvalues -- 2.56810 2.76419 2.93785 3.18426 4.03668 Alpha virt. eigenvalues -- 4.05461 4.13611 4.48322 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.333392 -0.035914 0.094368 0.094368 2 O -0.035914 8.786044 -0.016325 -0.016325 3 O 0.094368 -0.016325 8.857480 -0.037369 4 O 0.094368 -0.016325 -0.037369 8.857480 Mulliken charges: 1 1 S 0.513786 2 O -0.717480 3 O -0.898153 4 O -0.898153 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.513786 2 O -0.717480 3 O -0.898153 4 O -0.898153 Electronic spatial extent (au): = 317.6125 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1134 Y= 2.4490 Z= 0.0000 Tot= 2.4516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3023 YY= -44.7419 ZZ= -45.8429 XY= -4.1251 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6601 YY= -2.7795 ZZ= -3.8805 XY= -4.1251 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5760 YYY= -1.7438 ZZZ= 0.0000 XYY= -2.8845 XXY= -3.1660 XXZ= 0.0000 XZZ= 3.1092 YZZ= 12.7363 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.4689 YYYY= -183.7252 ZZZZ= -188.9367 XXXY= -25.3565 XXXZ= 0.0000 YYYX= -30.2889 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.7327 XXZZ= -38.5488 YYZZ= -64.8156 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.5739 N-N= 1.602660660517D+02 E-N=-1.820702970306D+03 KE= 6.205299898421D+02 Symmetry A' KE= 5.039047987968D+02 Symmetry A" KE= 1.166251910453D+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 0.001228602 0.002128000 -0.186127033 2 8 0.017305331 0.029973706 0.075764401 3 8 -0.037658543 0.000341035 0.055181316 4 8 0.019124610 -0.032442741 0.055181316 ------------------------------------------------------------------- Cartesian Forces: Max 0.186127033 RMS 0.064880642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075761883 RMS 0.056301972 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.83700 R2 0.00000 0.30487 R3 0.00000 0.00000 0.30487 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00635 ITU= 0 Eigenvalues --- 0.06750 0.25000 0.25000 0.30487 0.30487 Eigenvalues --- 0.83700 RFO step: Lambda=-6.81872923D-02 EMin= 6.75031582D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.13993738 RMS(Int)= 0.02474549 Iteration 2 RMS(Cart)= 0.02651519 RMS(Int)= 0.00848475 Iteration 3 RMS(Cart)= 0.00059832 RMS(Int)= 0.00847001 Iteration 4 RMS(Cart)= 0.00001413 RMS(Int)= 0.00847001 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00847001 ClnCor: largest displacement from symmetrization is 3.29D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79679 0.07576 0.00000 0.06214 0.06190 2.85869 R2 3.30702 -0.06020 0.00000 -0.11982 -0.10875 3.19827 R3 3.30702 -0.06020 0.00000 -0.11982 -0.10875 3.19827 A1 2.09440 -0.03156 0.00000 -0.14222 -0.16962 1.92478 A2 2.09440 -0.06416 0.00000 -0.18402 -0.16962 1.92478 A3 1.69612 0.04118 0.00000 0.05119 0.04038 1.73650 D1 2.28452 -0.04891 0.00000 -0.26762 -0.26204 2.02248 Item Value Threshold Converged? Maximum Force 0.075762 0.000450 NO RMS Force 0.056302 0.000300 NO Maximum Displacement 0.191542 0.001800 NO RMS Displacement 0.154601 0.001200 NO Predicted change in Energy=-3.567540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.044252 -0.076647 -0.101360 2 8 0 0.045118 0.078146 1.400800 3 8 0 1.497946 0.011159 -0.792960 4 8 0 -0.739309 1.302839 -0.792960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.512756 0.000000 3 O 1.692453 2.632068 0.000000 4 O 1.692453 2.632068 2.583359 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.255333 0.275136 0.000000 2 8 0 1.021331 1.086654 0.000000 3 8 0 -0.255333 -0.818463 1.291680 4 8 0 -0.255333 -0.818463 -1.291680 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3634451 7.9472944 4.5981097 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 163.6631054620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 8.08D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996617 0.000000 0.000000 0.082191 Ang= 9.43 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') 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") 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=3290320. 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) = -623.627869917 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0051 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 0.034067224 0.059006150 -0.096824380 2 8 0.002655730 0.004599857 0.034776823 3 8 -0.046171721 -0.015746748 0.031023778 4 8 0.009448768 -0.047859259 0.031023778 ------------------------------------------------------------------- Cartesian Forces: Max 0.096824380 RMS 0.042758456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055567368 RMS 0.037312746 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.34D-02 DEPred=-3.57D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1823D+00 Trust test= 9.37D-01 RLast= 3.94D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.78471 R2 0.06100 0.26270 R3 0.06100 -0.04218 0.26270 A1 0.05974 -0.05186 -0.05186 0.19272 A2 0.01019 -0.04620 -0.04620 -0.03276 0.28865 A3 -0.02656 0.01375 0.01375 0.01974 0.02558 D1 -0.06956 0.00618 0.00618 0.03334 0.10234 A3 D1 A3 0.24675 D1 0.00924 0.10778 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13619 0.16873 0.26637 0.30487 0.35510 Eigenvalues --- 0.80291 RFO step: Lambda=-4.04062768D-02 EMin= 1.36185706D-01 Quartic linear search produced a step of 0.45483. Iteration 1 RMS(Cart)= 0.14324350 RMS(Int)= 0.06062954 Iteration 2 RMS(Cart)= 0.04644109 RMS(Int)= 0.00104619 Iteration 3 RMS(Cart)= 0.00149603 RMS(Int)= 0.00009406 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00009406 ClnCor: largest displacement from symmetrization is 2.55D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85869 0.03516 0.02815 0.07106 0.09921 2.95791 R2 3.19827 -0.05557 -0.04946 -0.23426 -0.28297 2.91530 R3 3.19827 -0.05557 -0.04946 -0.23426 -0.28297 2.91530 A1 1.92478 -0.01146 -0.07715 -0.01142 -0.08956 1.83521 A2 1.92478 -0.00565 -0.07715 -0.01386 -0.08956 1.83521 A3 1.73650 0.04596 0.01836 0.24450 0.26248 1.99898 D1 2.02248 0.00763 -0.11918 0.10233 -0.01691 2.00557 Item Value Threshold Converged? Maximum Force 0.055567 0.000450 NO RMS Force 0.037313 0.000300 NO Maximum Displacement 0.241739 0.001800 NO RMS Displacement 0.174294 0.001200 NO Predicted change in Energy=-2.917811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000216 -0.000374 -0.229283 2 8 0 0.067655 0.117183 1.330077 3 8 0 1.469929 -0.049448 -0.694277 4 8 0 -0.777787 1.248272 -0.694277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.565257 0.000000 3 O 1.542709 2.468227 0.000000 4 O 1.542709 2.468227 2.595439 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.274059 0.182373 0.000000 2 8 0 1.096236 0.938892 0.000000 3 8 0 -0.274059 -0.651819 1.297719 4 8 0 -0.274059 -0.651819 -1.297719 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5751369 8.4868062 5.0048362 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 171.5779162555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.27D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 0.000000 0.000000 0.040378 Ang= 4.63 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') 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") 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=3290320. 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) = -623.644371621 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0046 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 -0.017576425 -0.030443255 0.024560902 2 8 -0.001000841 -0.001733507 0.006056295 3 8 0.016686127 0.011817435 -0.015308598 4 8 0.001891139 0.020359327 -0.015308598 ------------------------------------------------------------------- Cartesian Forces: Max 0.030443255 RMS 0.016290359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040857710 RMS 0.019689063 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.65D-02 DEPred=-2.92D-02 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5156D+00 Trust test= 5.66D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77126 R2 0.06588 0.29219 R3 0.06588 -0.01268 0.29219 A1 0.02997 0.00064 0.00064 0.18245 A2 -0.00334 -0.02005 -0.02005 -0.03437 0.28948 A3 -0.03183 -0.02052 -0.02052 -0.04020 -0.00431 D1 -0.04761 -0.02957 -0.02957 0.04486 0.10554 A3 D1 A3 0.28658 D1 0.05002 0.09666 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16009 0.24778 0.29384 0.30487 0.35779 Eigenvalues --- 0.79638 RFO step: Lambda=-1.24625912D-03 EMin= 1.60089385D-01 Quartic linear search produced a step of -0.25963. Iteration 1 RMS(Cart)= 0.06540852 RMS(Int)= 0.00309837 Iteration 2 RMS(Cart)= 0.00362689 RMS(Int)= 0.00034112 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00034109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034109 ClnCor: largest displacement from symmetrization is 2.82D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95791 0.00586 -0.02576 0.02154 -0.00422 2.95369 R2 2.91530 0.02014 0.07347 -0.02456 0.04803 2.96332 R3 2.91530 0.02014 0.07347 -0.02456 0.04803 2.96332 A1 1.83521 0.01050 0.02325 0.00971 0.03331 1.86852 A2 1.83521 0.00909 0.02325 0.01204 0.03331 1.86852 A3 1.99898 -0.04086 -0.06815 -0.04527 -0.11338 1.88560 D1 2.00557 -0.00241 0.00439 -0.00377 0.00157 2.00714 Item Value Threshold Converged? Maximum Force 0.040858 0.000450 NO RMS Force 0.019689 0.000300 NO Maximum Displacement 0.070149 0.001800 NO RMS Displacement 0.067368 0.001200 NO Predicted change in Energy=-4.194943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.016644 -0.028828 -0.192162 2 8 0 0.060493 0.104777 1.363231 3 8 0 1.456764 -0.014686 -0.728709 4 8 0 -0.741100 1.254251 -0.728709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.563024 0.000000 3 O 1.568124 2.517946 0.000000 4 O 1.568124 2.517946 2.537875 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.270851 0.212442 0.000000 2 8 0 1.083404 0.992850 0.000000 3 8 0 -0.270851 -0.708867 1.268937 4 8 0 -0.270851 -0.708867 -1.268937 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9051745 8.7397723 4.9573127 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.9706305801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.08D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000000 0.000000 -0.013014 Ang= -1.49 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') 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") 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=3290320. 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) = -623.648153589 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0047 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 0.000929614 0.001610139 -0.000274098 2 8 -0.000730898 -0.001265952 0.003725601 3 8 -0.000371939 -0.000014719 -0.001725752 4 8 0.000173223 -0.000329468 -0.001725752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003725601 RMS 0.001465786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569017 RMS 0.002388737 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.78D-03 DEPred=-4.19D-03 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.4270D+00 4.2114D-01 Trust test= 9.02D-01 RLast= 1.40D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.75165 R2 0.05987 0.31103 R3 0.05987 0.00616 0.31103 A1 0.01809 0.00466 0.00466 0.17822 A2 -0.01447 -0.01952 -0.01952 -0.03941 0.28435 A3 0.00293 -0.04825 -0.04825 -0.03305 0.00865 D1 -0.04770 -0.03592 -0.03592 0.04273 0.10476 A3 D1 A3 0.29681 D1 0.06245 0.09908 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16107 0.23822 0.29799 0.30487 0.40818 Eigenvalues --- 0.77352 RFO step: Lambda=-1.06209388D-04 EMin= 1.61069206D-01 Quartic linear search produced a step of 0.05899. Iteration 1 RMS(Cart)= 0.01107445 RMS(Int)= 0.00006492 Iteration 2 RMS(Cart)= 0.00004763 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002574 ClnCor: largest displacement from symmetrization is 1.93D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95369 0.00357 -0.00025 0.00575 0.00550 2.95919 R2 2.96332 0.00024 0.00283 -0.00207 0.00082 2.96415 R3 2.96332 0.00024 0.00283 -0.00207 0.00082 2.96415 A1 1.86852 0.00169 0.00196 0.00871 0.01066 1.87918 A2 1.86852 0.00357 0.00196 0.00856 0.01066 1.87918 A3 1.88560 -0.00184 -0.00669 -0.00048 -0.00717 1.87844 D1 2.00714 0.00285 0.00009 0.01417 0.01420 2.02133 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.002389 0.000300 NO Maximum Displacement 0.016123 0.001800 NO RMS Displacement 0.011085 0.001200 NO Predicted change in Energy=-6.451541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.015000 -0.025980 -0.187354 2 8 0 0.057998 0.100455 1.371762 3 8 0 1.454629 -0.012466 -0.735427 4 8 0 -0.738110 1.253513 -0.735427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.565937 0.000000 3 O 1.568558 2.530529 0.000000 4 O 1.568558 2.530529 2.531958 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.268635 0.209441 0.000000 2 8 0 1.074541 1.014448 0.000000 3 8 0 -0.268635 -0.716665 1.265979 4 8 0 -0.268635 -0.716665 -1.265979 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8079923 8.7961754 4.9322940 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7635336194 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.17D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005641 Ang= -0.65 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3290320. 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) = -623.648216605 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0048 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 -0.000394157 -0.000682700 -0.001874587 2 8 0.000212212 0.000367562 0.001483979 3 8 0.000021945 0.000197422 0.000195304 4 8 0.000160000 0.000117716 0.000195304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874587 RMS 0.000745712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522388 RMS 0.000661692 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.30D-05 DEPred=-6.45D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 1.4270D+00 6.7865D-02 Trust test= 9.77D-01 RLast= 2.26D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.67982 R2 0.06115 0.30314 R3 0.06115 -0.00174 0.30314 A1 -0.02044 0.00225 0.00225 0.15804 A2 -0.05751 -0.01978 -0.01978 -0.05580 0.29091 A3 0.02691 -0.04617 -0.04617 -0.02196 0.00823 D1 -0.05435 -0.03109 -0.03109 0.04976 0.14168 A3 D1 A3 0.29696 D1 0.04423 0.14565 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17239 0.21919 0.30487 0.31280 0.40582 Eigenvalues --- 0.72104 RFO step: Lambda=-5.32336745D-06 EMin= 1.72393315D-01 Quartic linear search produced a step of -0.03977. Iteration 1 RMS(Cart)= 0.00137427 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 2.28D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95919 0.00152 -0.00022 0.00246 0.00224 2.96143 R2 2.96415 -0.00005 -0.00003 -0.00102 -0.00105 2.96310 R3 2.96415 -0.00005 -0.00003 -0.00102 -0.00105 2.96310 A1 1.87918 -0.00015 -0.00042 -0.00035 -0.00078 1.87840 A2 1.87918 -0.00054 -0.00042 -0.00037 -0.00078 1.87840 A3 1.87844 -0.00027 0.00028 -0.00155 -0.00127 1.87717 D1 2.02133 -0.00059 -0.00056 -0.00138 -0.00194 2.01939 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-2.779034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.015419 -0.026707 -0.187978 2 8 0 0.058152 0.100723 1.372219 3 8 0 1.453866 -0.011719 -0.735349 4 8 0 -0.737081 1.253225 -0.735349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.567121 0.000000 3 O 1.568004 2.530317 0.000000 4 O 1.568004 2.530317 2.529888 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.269157 0.210043 0.000000 2 8 0 1.076628 1.012993 0.000000 3 8 0 -0.269157 -0.716539 1.264944 4 8 0 -0.269157 -0.716539 -1.264944 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8046610 8.8011065 4.9355381 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7745718844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.15D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000641 Ang= 0.07 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3290320. 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) = -623.648219690 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0048 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 -0.000119708 -0.000207341 -0.000752366 2 8 0.000046125 0.000079891 0.000751276 3 8 0.000298262 -0.000087235 0.000000545 4 8 -0.000224678 0.000214685 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752366 RMS 0.000340274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762161 RMS 0.000354725 Search for a local minimum. Step number 6 out of a maximum of 20 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 2 3 4 5 6 DE= -3.09D-06 DEPred=-2.78D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 1.4270D+00 1.1143D-02 Trust test= 1.11D+00 RLast= 3.71D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35753 R2 0.01395 0.32591 R3 0.01395 0.02104 0.32591 A1 0.01989 0.01016 0.01016 0.15652 A2 0.01056 0.00203 0.00203 -0.06964 0.27513 A3 0.00597 0.00202 0.00202 -0.04655 0.01735 D1 -0.01069 -0.01026 -0.01026 0.03092 0.13869 A3 D1 A3 0.36705 D1 0.09666 0.16987 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.17447 0.30200 0.30487 0.33199 0.37279 Eigenvalues --- 0.45396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.46624896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18414 -0.18414 Iteration 1 RMS(Cart)= 0.00096861 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.66D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96143 0.00076 0.00041 0.00168 0.00209 2.96352 R2 2.96310 0.00028 -0.00019 0.00091 0.00070 2.96380 R3 2.96310 0.00028 -0.00019 0.00091 0.00070 2.96380 A1 1.87840 -0.00011 -0.00014 -0.00034 -0.00047 1.87793 A2 1.87840 -0.00011 -0.00014 -0.00030 -0.00047 1.87793 A3 1.87717 0.00035 -0.00023 0.00126 0.00103 1.87820 D1 2.01939 0.00000 -0.00036 0.00009 -0.00026 2.01913 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-1.224771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.015406 -0.026683 -0.188568 2 8 0 0.058180 0.100770 1.372738 3 8 0 1.454516 -0.012143 -0.735304 4 8 0 -0.737774 1.253577 -0.735304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568227 0.000000 3 O 1.568376 2.531076 0.000000 4 O 1.568376 2.531076 2.531439 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.269421 0.209881 0.000000 2 8 0 1.077684 1.012778 0.000000 3 8 0 -0.269421 -0.716270 1.265719 4 8 0 -0.269421 -0.716270 -1.265719 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7974260 8.7944304 4.9315484 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7073724402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.15D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000226 Ang= 0.03 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=3290320. 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) = -623.648220875 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0048 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 0.000028441 0.000049261 -0.000036718 2 8 -0.000014911 -0.000025826 0.000019034 3 8 -0.000020012 -0.000004069 0.000008842 4 8 0.000006482 -0.000019366 0.000008842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049261 RMS 0.000023850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025844 RMS 0.000021881 Search for a local minimum. Step number 7 out of a maximum of 20 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 2 3 4 5 6 7 DE= -1.19D-06 DEPred=-1.22D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-03 DXNew= 1.4270D+00 7.8916D-03 Trust test= 9.68D-01 RLast= 2.63D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33706 R2 0.02852 0.32672 R3 0.02852 0.02185 0.32672 A1 -0.00646 0.00448 0.00448 0.16034 A2 0.00068 -0.00676 -0.00676 -0.06342 0.27828 A3 -0.00458 -0.00894 -0.00894 -0.04833 0.01214 D1 0.00878 -0.01548 -0.01548 0.03482 0.13516 A3 D1 A3 0.34714 D1 0.09169 0.15996 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.17489 0.29671 0.30487 0.30549 0.37853 Eigenvalues --- 0.44034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00724 -0.00660 -0.00064 Iteration 1 RMS(Cart)= 0.00004947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96352 0.00002 0.00002 0.00006 0.00008 2.96360 R2 2.96380 -0.00002 0.00000 -0.00008 -0.00007 2.96373 R3 2.96380 -0.00002 0.00000 -0.00008 -0.00007 2.96373 A1 1.87793 0.00000 0.00000 0.00004 0.00003 1.87797 A2 1.87793 0.00002 0.00000 0.00004 0.00003 1.87797 A3 1.87820 0.00002 0.00001 0.00004 0.00005 1.87824 D1 2.01913 0.00003 0.00000 0.00008 0.00008 2.01921 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-4.621596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5684 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5977 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.6127 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 115.6876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.015406 -0.026683 -0.188568 2 8 0 0.058180 0.100770 1.372738 3 8 0 1.454516 -0.012143 -0.735304 4 8 0 -0.737774 1.253577 -0.735304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568227 0.000000 3 O 1.568376 2.531076 0.000000 4 O 1.568376 2.531076 2.531439 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.269421 0.209881 0.000000 2 8 0 1.077684 1.012778 0.000000 3 8 0 -0.269421 -0.716270 1.265719 4 8 0 -0.269421 -0.716270 -1.265719 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7974260 8.7944304 4.9315484 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.54875 -18.61771 -18.61771 -18.61771 -7.57717 Alpha occ. eigenvalues -- -5.54233 -5.54233 -5.53611 -0.55251 -0.43511 Alpha occ. eigenvalues -- -0.43509 -0.09856 0.05489 0.05489 0.05736 Alpha occ. eigenvalues -- 0.17440 0.17442 0.20924 0.20924 0.24228 Alpha occ. eigenvalues -- 0.27033 Alpha virt. eigenvalues -- 0.56130 0.56133 0.62216 0.72255 0.79918 Alpha virt. eigenvalues -- 0.83393 0.83394 1.17347 1.17349 1.22445 Alpha virt. eigenvalues -- 1.27725 1.27727 1.39781 1.42953 1.42955 Alpha virt. eigenvalues -- 1.49259 1.51691 1.52261 1.52268 1.61751 Alpha virt. eigenvalues -- 1.61758 1.73936 1.73941 2.01846 2.27605 Alpha virt. eigenvalues -- 2.30350 2.30585 2.30585 2.32627 2.32632 Alpha virt. eigenvalues -- 2.34001 2.39350 2.39350 2.59854 2.62167 Alpha virt. eigenvalues -- 2.62173 2.96936 3.18364 3.18382 4.06479 Alpha virt. eigenvalues -- 4.06481 4.28909 4.51153 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.271538 0.073512 0.073501 0.073501 2 O 0.073512 8.844328 -0.040967 -0.040967 3 O 0.073501 -0.040967 8.844409 -0.040923 4 O 0.073501 -0.040967 -0.040923 8.844409 Mulliken charges: 1 1 S 0.507948 2 O -0.835906 3 O -0.836021 4 O -0.836021 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.507948 2 O -0.835906 3 O -0.836021 4 O -0.836021 Electronic spatial extent (au): = 285.3599 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0394 Y= 0.8103 Z= 0.0000 Tot= 1.3179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9341 YY= -40.4394 ZZ= -44.3143 XY= -4.9671 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9618 YY= 0.4565 ZZ= -3.4183 XY= -4.9671 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1220 YYY= -3.0263 ZZZ= 0.0000 XYY= -2.1483 XXY= -5.4201 XXZ= 0.0000 XZZ= 4.0251 YZZ= 8.6448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.3269 YYYY= -121.0099 ZZZZ= -172.6889 XXXY= -28.9987 XXXZ= 0.0000 YYYX= -29.8687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.0169 XXZZ= -41.7355 YYZZ= -50.2262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.8640 N-N= 1.697073724402D+02 E-N=-1.840022890199D+03 KE= 6.206955456176D+02 Symmetry A' KE= 5.037896592396D+02 Symmetry A" KE= 1.169058863780D+02 B after Tr= 0.005888 0.010198 0.081960 Rot= 0.999992 0.003452 -0.001993 0.000000 Ang= 0.46 deg. Final structure in terms of initial Z-matrix: S O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.56822727 B2=1.56837567 B3=1.56837567 A1=107.5976682 A2=107.5976682 D1=-115.69748799 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\O3S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3S(-2)\\-2,1\S,- 0.015789015,-0.0273473702,-0.1909382554\O,0.0577961922,0.1001059196,1. 3703681336\O,1.4541330101,-0.0128067448,-0.7376740639\O,-0.7381572352, 1.2529128939,-0.7376740639\\Version=EM64L-G09RevD.01\State=1-A'\HF=-62 3.6482209\RMSD=4.701e-09\RMSF=2.385e-05\Dipole=-0.2493548,-0.4318951,- 0.1418732\Quadrupole=-0.7791466,2.7454747,-1.9663281,3.0524129,1.00327 01,1.7377145\PG=CS [SG(O1S1),X(O2)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 1 minutes 40.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 14:20:22 2017. 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-13362/110147/Gau-11553.chk" ------- O3S(-2) ------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.0154055843,-0.026683249,-0.1885682939 O,0,0.0581796228,0.1007700408,1.372738095 O,0,1.4545164407,-0.0121426237,-0.7353041025 O,0,-0.7377738046,1.2535770151,-0.7353041025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5684 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5684 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5977 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.5977 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.6127 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 115.6876 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 -0.015406 -0.026683 -0.188568 2 8 0 0.058180 0.100770 1.372738 3 8 0 1.454516 -0.012143 -0.735304 4 8 0 -0.737774 1.253577 -0.735304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.568227 0.000000 3 O 1.568376 2.531076 0.000000 4 O 1.568376 2.531076 2.531439 0.000000 Stoichiometry O3S(2-) Framework group CS[SG(OS),X(O2)] Deg. of freedom 4 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 -0.269421 0.209881 0.000000 2 8 0 1.077684 1.012778 0.000000 3 8 0 -0.269421 -0.716270 1.265719 4 8 0 -0.269421 -0.716270 -1.265719 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7974260 8.7944304 4.9315484 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 169.7073724402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.15D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/110147/Gau-11553.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=3290320. 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) = -623.648220875 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 64 NOA= 21 NOB= 21 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3259824. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.52D-15 8.33D-09 XBig12= 3.09D+01 3.27D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.52D-15 8.33D-09 XBig12= 1.00D+01 7.74D-01. 12 vectors produced by pass 2 Test12= 7.52D-15 8.33D-09 XBig12= 2.26D-01 1.63D-01. 12 vectors produced by pass 3 Test12= 7.52D-15 8.33D-09 XBig12= 5.00D-03 2.37D-02. 12 vectors produced by pass 4 Test12= 7.52D-15 8.33D-09 XBig12= 2.39D-05 1.90D-03. 12 vectors produced by pass 5 Test12= 7.52D-15 8.33D-09 XBig12= 4.24D-08 5.56D-05. 6 vectors produced by pass 6 Test12= 7.52D-15 8.33D-09 XBig12= 8.33D-11 2.25D-06. 3 vectors produced by pass 7 Test12= 7.52D-15 8.33D-09 XBig12= 9.29D-14 9.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 27.27 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.54875 -18.61771 -18.61771 -18.61771 -7.57717 Alpha occ. eigenvalues -- -5.54233 -5.54233 -5.53611 -0.55251 -0.43511 Alpha occ. eigenvalues -- -0.43509 -0.09856 0.05489 0.05489 0.05736 Alpha occ. eigenvalues -- 0.17440 0.17442 0.20924 0.20924 0.24228 Alpha occ. eigenvalues -- 0.27033 Alpha virt. eigenvalues -- 0.56130 0.56133 0.62216 0.72255 0.79918 Alpha virt. eigenvalues -- 0.83393 0.83394 1.17347 1.17349 1.22445 Alpha virt. eigenvalues -- 1.27725 1.27727 1.39781 1.42953 1.42955 Alpha virt. eigenvalues -- 1.49259 1.51691 1.52261 1.52268 1.61751 Alpha virt. eigenvalues -- 1.61758 1.73936 1.73941 2.01846 2.27605 Alpha virt. eigenvalues -- 2.30350 2.30585 2.30585 2.32627 2.32632 Alpha virt. eigenvalues -- 2.34001 2.39350 2.39350 2.59854 2.62167 Alpha virt. eigenvalues -- 2.62173 2.96936 3.18364 3.18382 4.06479 Alpha virt. eigenvalues -- 4.06481 4.28909 4.51153 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.271538 0.073512 0.073501 0.073501 2 O 0.073512 8.844328 -0.040967 -0.040967 3 O 0.073501 -0.040967 8.844409 -0.040923 4 O 0.073501 -0.040967 -0.040923 8.844409 Mulliken charges: 1 1 S 0.507948 2 O -0.835906 3 O -0.836021 4 O -0.836021 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.507948 2 O -0.835906 3 O -0.836021 4 O -0.836021 APT charges: 1 1 S 1.195450 2 O -1.065115 3 O -1.065167 4 O -1.065167 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.195450 2 O -1.065115 3 O -1.065167 4 O -1.065167 Electronic spatial extent (au): = 285.3599 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0394 Y= 0.8103 Z= 0.0000 Tot= 1.3179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9341 YY= -40.4394 ZZ= -44.3143 XY= -4.9671 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9618 YY= 0.4565 ZZ= -3.4183 XY= -4.9671 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1220 YYY= -3.0263 ZZZ= 0.0000 XYY= -2.1483 XXY= -5.4201 XXZ= 0.0000 XZZ= 4.0251 YZZ= 8.6448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.3269 YYYY= -121.0099 ZZZZ= -172.6889 XXXY= -28.9987 XXXZ= 0.0000 YYYX= -29.8687 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.0169 XXZZ= -41.7355 YYZZ= -50.2262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.8640 N-N= 1.697073724402D+02 E-N=-1.840022889980D+03 KE= 6.206955454549D+02 Symmetry A' KE= 5.037896591415D+02 Symmetry A" KE= 1.169058863134D+02 Exact polarizability: 24.500 4.644 26.837 0.000 0.000 30.465 Approx polarizability: 37.933 11.827 43.902 0.000 0.000 53.133 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 --- -21.1323 -0.0030 -0.0025 0.0021 13.6909 17.0876 Low frequencies --- 428.4338 428.4784 577.9317 Diagonal vibrational polarizability: 6.6894331 7.9236334 9.8421083 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 -- 428.4333 428.4781 577.9316 Red. masses -- 16.8657 16.8665 18.5165 Frc consts -- 1.8240 1.8244 3.6439 IR Inten -- 5.5452 5.5557 24.1781 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.23 -0.14 -0.18 0.00 0.31 -0.24 0.00 2 8 0.00 0.00 0.69 -0.14 -0.37 0.00 0.07 0.52 0.00 3 8 0.37 0.30 -0.11 0.21 0.37 0.46 -0.35 -0.02 0.40 4 8 -0.37 -0.30 -0.11 0.21 0.37 -0.46 -0.35 -0.02 -0.40 4 5 6 A' A" A' Frequencies -- 919.6325 955.3971 955.5894 Red. masses -- 19.1263 20.3972 20.3957 Frc consts -- 9.5304 10.9695 10.9732 IR Inten -- 88.8320 306.2530 306.2024 Atom AN X Y Z X Y Z X Y Z 1 16 0.35 -0.27 0.00 0.00 0.00 0.52 0.32 0.41 0.00 2 8 -0.49 -0.15 0.00 0.00 0.00 -0.06 -0.61 -0.33 0.00 3 8 -0.10 0.35 -0.37 -0.03 0.34 -0.49 -0.02 -0.25 0.25 4 8 -0.10 0.35 0.37 0.03 -0.34 -0.49 -0.02 -0.25 -0.25 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 79.95682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 205.14423 205.21411 365.95833 X 0.00000 0.61460 0.78884 Y 0.00000 0.78884 -0.61460 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42221 0.42207 0.23668 Rotational constants (GHZ): 8.79743 8.79443 4.93155 Zero-point vibrational energy 25513.1 (Joules/Mol) 6.09778 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 616.42 616.48 831.51 1323.14 1374.60 (Kelvin) 1374.88 Zero-point correction= 0.009717 (Hartree/Particle) Thermal correction to Energy= 0.013425 Thermal correction to Enthalpy= 0.014370 Thermal correction to Gibbs Free Energy= -0.016926 Sum of electronic and zero-point Energies= -623.638503 Sum of electronic and thermal Energies= -623.634795 Sum of electronic and thermal Enthalpies= -623.633851 Sum of electronic and thermal Free Energies= -623.665147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.425 11.188 65.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 24.247 Vibrational 6.647 5.226 2.570 Vibration 1 0.790 1.408 0.864 Vibration 2 0.790 1.408 0.864 Vibration 3 0.934 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.610382D+08 7.785601 17.927010 Total V=0 0.180013D+13 12.255303 28.218878 Vib (Bot) 0.488841D-04 -4.310833 -9.926059 Vib (Bot) 1 0.407185D+00 -0.390208 -0.898488 Vib (Bot) 2 0.407128D+00 -0.390269 -0.898628 Vib (Bot) 3 0.264214D+00 -0.578044 -1.330995 Vib (V=0) 0.144168D+01 0.158869 0.365809 Vib (V=0) 1 0.114483D+01 0.058739 0.135252 Vib (V=0) 2 0.114479D+01 0.058726 0.135221 Vib (V=0) 3 0.106552D+01 0.027560 0.063460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281021D+08 7.448738 17.151354 Rotational 0.444320D+05 4.647695 10.701714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028446 0.000049269 -0.000036729 2 8 -0.000014911 -0.000025826 0.000019041 3 8 -0.000020017 -0.000004072 0.000008844 4 8 0.000006482 -0.000019371 0.000008844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049269 RMS 0.000023855 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025848 RMS 0.000021885 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 A1 A2 R1 0.34520 R2 0.01907 0.34495 R3 0.01907 0.01909 0.34495 A1 0.00185 0.00181 -0.00557 0.11681 A2 -0.00040 -0.01062 0.00063 -0.07501 0.34458 A3 -0.01063 -0.00062 0.00055 -0.07501 0.02825 D1 -0.00341 -0.00356 -0.00588 0.06026 0.10088 A3 D1 A3 0.34465 D1 0.10086 0.17199 ITU= 0 Eigenvalues --- 0.20031 0.30998 0.32591 0.33239 0.38194 Eigenvalues --- 0.46258 Angle between quadratic step and forces= 14.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96352 0.00002 0.00000 0.00007 0.00007 2.96359 R2 2.96380 -0.00002 0.00000 -0.00007 -0.00007 2.96373 R3 2.96380 -0.00002 0.00000 -0.00007 -0.00007 2.96373 A1 1.87793 0.00000 0.00000 0.00003 0.00003 1.87797 A2 1.87793 0.00002 0.00000 0.00003 0.00003 1.87797 A3 1.87820 0.00002 0.00000 0.00005 0.00005 1.87825 D1 2.01913 0.00003 0.00000 0.00008 0.00008 2.01921 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-4.639048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5682 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5684 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5684 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5977 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5977 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.6127 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 115.6876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\O3S1(2-)\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O3S(-2)\\-2,1\S,-0.0154055843,-0.026683249,-0.1885682939\O,0.05 81796228,0.1007700408,1.372738095\O,1.4545164407,-0.0121426237,-0.7353 041025\O,-0.7377738046,1.2535770151,-0.7353041025\\Version=EM64L-G09Re vD.01\State=1-A'\HF=-623.6482209\RMSD=8.059e-10\RMSF=2.385e-05\ZeroPoi nt=0.0097174\Thermal=0.0134255\Dipole=-0.2493548,-0.431895,-0.1418732\ DipoleDeriv=1.2802828,-0.3325385,-0.1092373,-0.3325385,0.8963006,-0.18 92046,-0.109323,-0.189353,1.4097666,-0.7480655,-0.0050989,-0.1166966,- 0.0050989,-0.7539532,-0.2021244,0.0152492,0.0264124,-1.6933273,-1.5908 742,0.0910816,0.3690117,-0.1284511,-0.7464081,0.0478369,0.2487968,-0.0 350158,-0.8582196,-0.9413431,0.2465558,-0.1430778,0.4660885,-1.3959393 ,0.343492,-0.154723,0.1979565,-0.8582196\Polar=28.2477885,-3.8398699,2 3.8138906,-1.2602522,-2.1828204,29.740355\PG=CS [SG(O1S1),X(O2)]\NImag =0\\0.48733021,-0.02181264,0.46214315,-0.00726379,-0.01258126,0.495931 85,-0.07145909,-0.01523058,-0.04021832,0.05028117,-0.01523058,-0.08904 584,-0.06966016,-0.00262768,0.04724698,-0.02408849,-0.04172247,-0.3215 3268,0.01450165,0.02511760,0.34239449,-0.31131838,-0.02770952,0.078740 87,0.01377645,0.00825659,0.01608760,0.30934441,-0.05462341,-0.08316583 ,0.00936654,0.01328227,0.01771194,0.00178174,0.00206699,0.04454367,0.0 6409306,-0.00080166,-0.08719959,0.03834399,0.00755713,-0.01043091,-0.0 9608064,-0.00453148,0.08539677,-0.10455274,0.06475274,-0.03125876,0.00 740147,0.00960167,-0.00650077,-0.01180248,0.03927415,-0.00635641,0.108 95375,0.09166663,-0.28993148,0.07287487,0.00457599,0.02408692,0.014823 14,0.01738594,0.02091023,-0.00222398,-0.11362857,0.24493433,-0.0327407 8,0.05510539,-0.08719959,-0.01262732,0.03698543,-0.01043091,0.00125218 ,-0.00661680,0.01223372,0.04411593,-0.08547403,0.08539677\\-0.00002845 ,-0.00004927,0.00003673,0.00001491,0.00002583,-0.00001904,0.00002002,0 .00000407,-0.00000884,-0.00000648,0.00001937,-0.00000884\\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 35.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 14:20:25 2017.