Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556501/Gau-31115.inp" -scrdir="/scratch/webmo-13362/556501/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31116. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=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; ------------------------- HO(-1) hydroxide in water ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 Variables: B1 0.97845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9784 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.978446 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108716 2 1 0 0.000000 0.000000 -0.869730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 556.7949799 556.7949799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3266748368 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.108716 2 H 2 1.4430 1.100 0.000000 0.000000 -0.869730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.50D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=10527379. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.22D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 138 79. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 298 65. Error on total polarization charges = 0.02968 SCF Done: E(RB3LYP) = -75.9594468811 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.00373 -0.83235 -0.33533 -0.20185 -0.20185 Alpha virt. eigenvalues -- 0.07451 0.15011 0.16011 0.16011 0.19586 Alpha virt. eigenvalues -- 0.54159 1.02938 1.07493 1.07493 1.29752 Alpha virt. eigenvalues -- 1.29752 1.32337 1.58439 1.58440 1.79187 Alpha virt. eigenvalues -- 2.12728 2.12728 2.53141 2.92412 5.04182 Alpha virt. eigenvalues -- 5.04182 5.63238 6.83178 6.83178 6.90611 Alpha virt. eigenvalues -- 6.90611 7.09971 49.90220 Condensed to atoms (all electrons): 1 2 1 O 9.005301 0.212476 2 H 0.212476 0.569747 Mulliken charges: 1 1 O -1.217777 2 H 0.217777 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 23.9147 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0970 Tot= 2.0970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2104 YY= -10.2104 ZZ= -7.6580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8508 YY= -0.8508 ZZ= 1.7016 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3737 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6904 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6904 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0605 YYYY= -15.0605 ZZZZ= -12.3645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0202 XXZZ= -4.7826 YYZZ= -4.7826 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.326674836792D+00 E-N=-1.920332721229D+02 KE= 7.560238493230D+01 Symmetry A1 KE= 6.754389598215D+01 Symmetry A2 KE= 8.332434831805D-52 Symmetry B1 KE= 4.029244475077D+00 Symmetry B2 KE= 4.029244475077D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000000000 -0.000000000 0.012952306 2 1 0.000000000 0.000000000 -0.012952306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012952306 RMS 0.007478018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012952306 RMS 0.012952306 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 R1 0.51688 ITU= 0 Eigenvalues --- 0.51688 RFO step: Lambda=-3.24364775D-04 EMin= 5.16878029D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01770808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84899 -0.01295 0.00000 -0.02504 -0.02504 1.82395 Item Value Threshold Converged? Maximum Force 0.012952 0.000450 NO RMS Force 0.012952 0.000300 NO Maximum Displacement 0.012522 0.001800 NO RMS Displacement 0.017708 0.001200 NO Predicted change in Energy=-1.622841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006626 2 1 0 0.000000 0.000000 0.971820 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107244 2 1 0 0.000000 0.000000 -0.857950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.1896276 572.1896276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3860804445 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.107244 2 H 2 1.4430 1.100 0.000000 0.000000 -0.857950 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.22D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-13362/556501/Gau-31116.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10527379. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.11D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 8.92D-16 for 138 79. Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-15 for 147. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 296 64. Error on total polarization charges = 0.02967 SCF Done: E(RB3LYP) = -75.9596187947 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.000000000 0.000000000 0.000584432 2 1 -0.000000000 -0.000000000 -0.000584432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584432 RMS 0.000337422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000584432 RMS 0.000584432 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.72D-04 DEPred=-1.62D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.5129D-02 Trust test= 1.06D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.49387 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.49387 RFO step: Lambda= 0.00000000D+00 EMin= 4.93865258D-01 Quartic linear search produced a step of 0.04504. Iteration 1 RMS(Cart)= 0.00079749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82395 -0.00058 -0.00113 0.00000 -0.00113 1.82282 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-3.450414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006925 2 1 0 0.000000 0.000000 0.971521 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107177 2 1 0 0.000000 0.000000 -0.857420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.8978974 572.8978974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3887942017 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.107177 2 H 2 1.4430 1.100 0.000000 0.000000 -0.857420 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.21D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-13362/556501/Gau-31116.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10527379. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.00D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 1.29D-15 for 57 1. Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-15 for 345. Iteration 1 A^-1*A deviation from orthogonality is 8.74D-16 for 250 3. Error on total polarization charges = 0.02966 SCF Done: E(RB3LYP) = -75.9596191243 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000000000 0.000000000 -0.000000225 2 1 0.000000000 -0.000000000 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000225 RMS 0.000000130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000225 RMS 0.000000225 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 DE= -3.30D-07 DEPred=-3.45D-07 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.13D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.49387 ITU= 0 1 Eigenvalues --- 0.49387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02168274D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99962 0.00038 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82282 0.00000 0.00000 0.00000 0.00000 1.82282 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.097271D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006925 2 1 0 0.000000 0.000000 0.971521 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107177 2 1 0 0.000000 0.000000 -0.857420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.8978974 572.8978974 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.00206 -0.83566 -0.33655 -0.20195 -0.20195 Alpha virt. eigenvalues -- 0.07611 0.15003 0.16019 0.16019 0.19662 Alpha virt. eigenvalues -- 0.55276 1.02550 1.07536 1.07536 1.30112 Alpha virt. eigenvalues -- 1.30112 1.31992 1.58416 1.58416 1.79772 Alpha virt. eigenvalues -- 2.13858 2.13858 2.53300 2.94896 5.04292 Alpha virt. eigenvalues -- 5.04292 5.66405 6.83223 6.83223 6.90592 Alpha virt. eigenvalues -- 6.90592 7.09470 49.91144 Condensed to atoms (all electrons): 1 2 1 O 9.005046 0.213899 2 H 0.213899 0.567156 Mulliken charges: 1 1 O -1.218945 2 H 0.218945 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 23.8058 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1012 Tot= 2.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1937 YY= -10.1937 ZZ= -7.6596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8447 YY= -0.8447 ZZ= 1.6894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3868 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7029 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7029 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0360 YYYY= -15.0360 ZZZZ= -12.2211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0120 XXZZ= -4.7453 YYZZ= -4.7453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.388794201734D+00 E-N=-1.921718177837D+02 KE= 7.562556423469D+01 Symmetry A1 KE= 6.757089546378D+01 Symmetry A2 KE= 5.554956554537D-52 Symmetry B1 KE= 4.027334385451D+00 Symmetry B2 KE= 4.027334385451D+00 B after Tr= 0.000000 0.000000 -0.010178 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 Variables: B1=0.96459699 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\H1O1(1-)\BESSELMAN\29-D ec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Ge om=Connectivity\\HO(-1) hydroxide in water\\-1,1\O,0.,0.,0.0069245038\ H,0.,0.,0.9715214962\\Version=ES64L-G16RevC.01\State=1-SG\HF=-75.95961 91\RMSD=4.637e-09\RMSF=1.297e-07\Dipole=0.,0.,0.8266647\Quadrupole=-0. 6280129,-0.6280129,1.2560258,0.,0.,0.\PG=C*V [C*(H1O1)]\\@ The archive entry for this job was punched. ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 1 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 11:13:25 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/556501/Gau-31116.chk" ------------------------- HO(-1) hydroxide in water ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0.0069245038 H,0,0.,0.,0.9715214962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 8 0 0.000000 0.000000 0.006925 2 1 0 0.000000 0.000000 0.971521 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.107177 2 1 0 0.000000 0.000000 -0.857420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 572.8978974 572.8978974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 33 basis functions, 50 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3887942017 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.107177 2 H 2 1.4430 1.100 0.000000 0.000000 -0.857420 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 33 RedAO= T EigKep= 5.21D-03 NBF= 17 2 7 7 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 Initial guess from the checkpoint file: "/scratch/webmo-13362/556501/Gau-31116.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10527379. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 359148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.00D-15 for 345. Iteration 1 A*A^-1 deviation from orthogonality is 1.16D-15 for 136 78. Iteration 1 A^-1*A deviation from unit magnitude is 1.78D-15 for 345. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-15 for 292 62. Error on total polarization charges = 0.02966 SCF Done: E(RB3LYP) = -75.9596191243 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=10487371. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.56D-15 1.11D-08 XBig12= 7.70D+00 2.31D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.56D-15 1.11D-08 XBig12= 1.15D+00 5.14D-01. 6 vectors produced by pass 2 Test12= 1.56D-15 1.11D-08 XBig12= 1.67D-02 5.71D-02. 6 vectors produced by pass 3 Test12= 1.56D-15 1.11D-08 XBig12= 1.49D-05 1.74D-03. 6 vectors produced by pass 4 Test12= 1.56D-15 1.11D-08 XBig12= 3.16D-08 6.76D-05. 4 vectors produced by pass 5 Test12= 1.56D-15 1.11D-08 XBig12= 1.01D-10 4.34D-06. 4 vectors produced by pass 6 Test12= 1.56D-15 1.11D-08 XBig12= 1.37D-13 1.37D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 13.61 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.00206 -0.83566 -0.33655 -0.20195 -0.20195 Alpha virt. eigenvalues -- 0.07611 0.15003 0.16019 0.16019 0.19662 Alpha virt. eigenvalues -- 0.55276 1.02550 1.07536 1.07536 1.30112 Alpha virt. eigenvalues -- 1.30112 1.31992 1.58416 1.58416 1.79772 Alpha virt. eigenvalues -- 2.13858 2.13858 2.53300 2.94896 5.04292 Alpha virt. eigenvalues -- 5.04292 5.66405 6.83223 6.83223 6.90592 Alpha virt. eigenvalues -- 6.90592 7.09470 49.91144 Condensed to atoms (all electrons): 1 2 1 O 9.005046 0.213899 2 H 0.213899 0.567156 Mulliken charges: 1 1 O -1.218945 2 H 0.218945 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 APT charges: 1 1 O -1.172574 2 H 0.172574 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 23.8058 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1012 Tot= 2.1012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1937 YY= -10.1937 ZZ= -7.6596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8447 YY= -0.8447 ZZ= 1.6894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3868 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7029 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7029 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0360 YYYY= -15.0360 ZZZZ= -12.2211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0120 XXZZ= -4.7453 YYZZ= -4.7453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.388794201734D+00 E-N=-1.921718183072D+02 KE= 7.562556447493D+01 Symmetry A1 KE= 6.757089558062D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.027334447154D+00 Symmetry B2 KE= 4.027334447154D+00 Exact polarizability: 14.153 -0.000 14.153 -0.000 0.000 12.521 Approx polarizability: 11.785 -0.000 11.785 -0.000 -0.000 12.780 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -164.7251 -164.7251 -0.0008 -0.0007 0.0016 3805.1137 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0228493 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 SG Frequencies -- 3805.1137 Red. masses -- 1.0671 Frc consts -- 9.1030 IR Inten -- 12.2935 Atom AN X Y Z 1 8 -0.00 -0.00 -0.06 2 1 -0.00 -0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 3.150197 3.150197 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 27.49476 Rotational constant (GHZ): 572.897897 Zero-point vibrational energy 22759.6 (Joules/Mol) 5.43968 (Kcal/Mol) Vibrational temperatures: 5474.71 (Kelvin) Zero-point correction= 0.008669 (Hartree/Particle) Thermal correction to Energy= 0.011029 Thermal correction to Enthalpy= 0.011973 Thermal correction to Gibbs Free Energy= -0.007583 Sum of electronic and zero-point Energies= -75.950950 Sum of electronic and thermal Energies= -75.948590 Sum of electronic and thermal Enthalpies= -75.947646 Sum of electronic and thermal Free Energies= -75.967202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.921 4.968 41.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.437 Rotational 0.592 1.987 6.724 Vibrational 5.440 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.307682D+04 3.488101 8.031650 Total V=0 0.298825D+08 7.475417 17.212784 Vib (Bot) 0.102964D-03 -3.987316 -9.181134 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275570D+07 6.440232 14.829183 Rotational 0.108439D+02 1.035185 2.383601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000000 -0.000000000 -0.000000228 2 1 0.000000000 0.000000000 0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000228 RMS 0.000000132 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000228 RMS 0.000000228 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 R1 0.51949 ITU= 0 Eigenvalues --- 0.51949 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82282 0.00000 0.00000 0.00000 0.00000 1.82282 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.016727D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826665D+00 0.210117D+01 0.700876D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826665D+00 0.210117D+01 0.700876D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.136091D+02 0.201665D+01 0.224383D+01 aniso 0.163269D+01 0.241939D+00 0.269194D+00 xx 0.141533D+02 0.209730D+01 0.233356D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141533D+02 0.209730D+01 0.233356D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125206D+02 0.185536D+01 0.206437D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.01308542 1 0.00000000 0.00000000 1.83590955 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.826665D+00 0.210117D+01 0.700876D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.826665D+00 0.210117D+01 0.700876D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.136091D+02 0.201665D+01 0.224383D+01 aniso 0.163269D+01 0.241939D+00 0.269194D+00 xx 0.141533D+02 0.209730D+01 0.233356D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.141533D+02 0.209730D+01 0.233356D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.125206D+02 0.185536D+01 0.206437D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\H1O1(1-)\BESSELMAN\29-D ec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\HO(-1) hydroxide in water\\-1,1\O,0.,0.,0.0069245038\H ,0.,0.,0.9715214962\\Version=ES64L-G16RevC.01\State=1-SG\HF=-75.959619 1\RMSD=9.685e-10\RMSF=1.318e-07\ZeroPoint=0.0086687\Thermal=0.0110291\ ETot=-75.94859\HTot=-75.9476458\GTot=-75.9672025\Dipole=0.,0.,0.826664 7\DipoleDeriv=-1.3431695,0.,0.,0.,-1.3431695,0.,0.,0.,-0.8313841,0.343 1695,0.,0.,0.,0.3431695,0.,0.,0.,-0.1686159\Polar=14.1532819,0.,14.153 2819,0.,0.,12.5205951\Quadrupole=-0.6280129,-0.6280129,1.2560259,0.,0. ,0.\PG=C*V [C*(H1O1)]\NImag=0\\-0.00097355,0.,-0.00097355,0.,0.,0.5194 8725,0.00097355,0.,0.,-0.00097355,0.,0.00097355,0.,0.,-0.00097355,0.,0 .,-0.51948725,0.,0.,0.51948725\\0.,0.,0.00000023,0.,0.,-0.00000023\\\@ The archive entry for this job was punched. THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 27.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 11:13:33 2020.