Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395341/Gau-1097265.inp" -scrdir="/scratch/webmo-1704971/395341/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1097266. 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 25-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=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=1,71=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; 1/18=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; ------- H3O(+1) ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.05 B2 1.05 B3 1.05 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! R3 R(1,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 1.050000 3 1 0 0.989949 0.000000 -0.350000 4 1 0 -0.494975 -0.857321 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 4 H 1.050000 1.714643 1.714643 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 0.000000 -0.000000 0.095455 2 1 0 -0.000000 0.989949 -0.254545 3 1 0 -0.857321 -0.494975 -0.254545 4 1 0 0.857321 -0.494975 -0.254545 --------------------------------------------------------------------- Rotational constants (GHZ): 281.8626386 281.8626386 170.5629607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.0213463569 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 3.08D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7217658284 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.56202 -1.41777 -0.90124 -0.90124 -0.73840 Alpha virt. eigenvalues -- -0.29933 -0.20662 -0.20662 -0.09518 -0.07703 Alpha virt. eigenvalues -- -0.07703 -0.00134 0.14315 0.15781 0.15781 Alpha virt. eigenvalues -- 0.57785 0.57785 0.63175 0.70833 0.70833 Alpha virt. eigenvalues -- 0.96507 1.12846 1.17624 1.27590 1.27590 Alpha virt. eigenvalues -- 1.38423 1.38423 1.67416 1.92478 1.92478 Alpha virt. eigenvalues -- 1.92862 2.19502 2.19502 2.45087 2.45087 Alpha virt. eigenvalues -- 2.52128 4.66129 5.16156 5.16156 6.43879 Alpha virt. eigenvalues -- 6.51117 6.51117 6.73502 6.73502 49.38225 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.304752 0.320544 0.320544 0.320544 2 H 0.320544 0.279754 -0.011213 -0.011213 3 H 0.320544 -0.011213 0.279754 -0.011213 4 H 0.320544 -0.011213 -0.011213 0.279754 Mulliken charges: 1 1 O -0.266383 2 H 0.422128 3 H 0.422128 4 H 0.422128 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 19.5595 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.8641 Tot= 1.8641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3214 YY= -2.3214 ZZ= -6.2603 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3130 YY= 1.3130 ZZ= -2.6260 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 2.0670 ZZZ= -0.7602 XYY= 0.0000 XXY= -2.0670 XXZ= -1.2568 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2568 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2942 YYYY= -3.2942 ZZZZ= -5.6725 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.6159 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0981 XXZZ= -1.7595 YYZZ= -1.7595 XXYZ= 0.6159 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.302134635693D+01 E-N=-2.032288434350D+02 KE= 7.620827254695D+01 Symmetry A' KE= 7.237487244878D+01 Symmetry A" KE= 3.833400098172D+00 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 0.022385535 -0.038772884 0.015828964 2 1 -0.000068579 0.000118782 -0.047098949 3 1 -0.044428174 0.000118782 0.015634993 4 1 0.022111219 0.038535319 0.015634993 ------------------------------------------------------------------- Cartesian Forces: Max 0.047098949 RMS 0.027248844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047098949 RMS 0.030833698 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 0.39877 R2 0.00000 0.39877 R3 0.00000 0.00000 0.39877 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.16000 D1 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.05177 0.16000 0.16000 0.39877 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-1.60443205D-02 EMin= 5.17713862D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07076565 RMS(Int)= 0.00008643 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.02D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.04710 0.00000 -0.11354 -0.11357 1.87064 R2 1.98421 -0.04710 0.00000 -0.11354 -0.11357 1.87064 R3 1.98421 -0.04710 0.00000 -0.11354 -0.11357 1.87064 A1 1.91063 0.00002 0.00000 0.00113 0.00126 1.91189 A2 1.91063 0.00015 0.00000 0.00134 0.00126 1.91189 A3 1.91063 0.00015 0.00000 0.00134 0.00126 1.91189 D1 -2.09440 -0.00021 0.00000 -0.00302 -0.00309 -2.09748 Item Value Threshold Converged? Maximum Force 0.047099 0.000450 NO RMS Force 0.030834 0.000300 NO Maximum Displacement 0.103552 0.001800 NO RMS Displacement 0.070811 0.001200 NO Predicted change in Energy=-8.332696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007500 -0.012990 0.005303 2 1 0 0.006876 -0.011910 0.995203 3 1 0 0.940578 -0.011910 -0.325251 4 1 0 -0.459974 -0.820520 -0.325251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.989900 0.000000 3 H 0.989900 1.617219 0.000000 4 H 0.989900 1.617219 1.617219 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 0.000000 -0.000000 0.089670 2 1 0 0.000000 0.933702 -0.239121 3 1 0 -0.808609 -0.466851 -0.239121 4 1 0 0.808609 -0.466851 -0.239121 --------------------------------------------------------------------- Rotational constants (GHZ): 317.2859999 317.2859999 191.7319116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8114736628 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.26D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395341/Gau-1097266.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7311410920 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0035 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 0.005853096 -0.010137859 0.004138764 2 1 -0.001330697 0.002304836 -0.004888729 3 1 -0.005052704 0.002304836 0.000374983 4 1 0.000530306 0.005528188 0.000374983 ------------------------------------------------------------------- Cartesian Forces: Max 0.010137859 RMS 0.004537918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004885373 RMS 0.003785120 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= -9.38D-03 DEPred=-8.33D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9025D-01 Trust test= 1.13D+00 RLast= 1.97D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38990 R2 -0.00887 0.38990 R3 -0.00887 -0.00887 0.38990 A1 0.00164 0.00164 0.00164 0.16001 A2 0.00803 0.00803 0.00803 0.00006 0.16044 A3 0.00803 0.00803 0.00803 0.00006 0.00044 D1 -0.01050 -0.01050 -0.01050 -0.00009 -0.00063 A3 D1 A3 0.16044 D1 -0.00063 0.00455 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05116 0.15954 0.16000 0.37475 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-5.21191910D-04 EMin= 5.11635928D-02 Quartic linear search produced a step of 0.09430. Iteration 1 RMS(Cart)= 0.02044762 RMS(Int)= 0.00133184 Iteration 2 RMS(Cart)= 0.00077131 RMS(Int)= 0.00106403 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00106403 ClnCor: largest displacement from symmetrization is 1.02D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87064 -0.00489 -0.01071 -0.00359 -0.01460 1.85604 R2 1.87064 -0.00489 -0.01071 -0.00359 -0.01460 1.85604 R3 1.87064 -0.00489 -0.01071 -0.00359 -0.01460 1.85604 A1 1.91189 0.00038 0.00012 0.03121 0.03080 1.94269 A2 1.91189 0.00268 0.00012 0.03256 0.03080 1.94269 A3 1.91189 0.00268 0.00012 0.03256 0.03080 1.94269 D1 -2.09748 -0.00377 -0.00029 -0.07849 -0.08079 -2.17827 Item Value Threshold Converged? Maximum Force 0.004885 0.000450 NO RMS Force 0.003785 0.000300 NO Maximum Displacement 0.037510 0.001800 NO RMS Displacement 0.020299 0.001200 NO Predicted change in Energy=-3.902524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.018960 -0.032839 0.013407 2 1 0 0.002628 -0.004551 0.995039 3 1 0 0.939008 -0.004551 -0.329202 4 1 0 -0.465563 -0.815480 -0.329202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.982176 0.000000 3 H 0.982176 1.621858 0.000000 4 H 0.982176 1.621858 1.621858 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 0.000000 -0.000000 0.080840 2 1 0 -0.000000 0.936380 -0.215574 3 1 0 -0.810929 -0.468190 -0.215574 4 1 0 0.810929 -0.468190 -0.215574 --------------------------------------------------------------------- Rotational constants (GHZ): 326.2785851 326.2785851 190.6366307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9095679226 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.38D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395341/Gau-1097266.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7315680623 A.U. after 9 cycles NFock= 9 Conv=0.36D-09 -V/T= 2.0031 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 0.001230067 -0.002130539 0.000869789 2 1 -0.000551502 0.000955229 0.000510398 3 1 0.000297374 0.000955229 -0.000690093 4 1 -0.000975940 0.000220081 -0.000690093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130539 RMS 0.000967822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592546 RMS 0.000877205 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-04 DEPred=-3.90D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0018D-01 Trust test= 1.09D+00 RLast= 1.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42513 R2 0.02636 0.42513 R3 0.02636 0.02636 0.42513 A1 0.03929 0.03929 0.03929 0.12675 A2 0.02682 0.02682 0.02682 -0.03165 0.13375 A3 0.02682 0.02682 0.02682 -0.03165 -0.02625 D1 0.01632 0.01632 0.01632 -0.00063 -0.00657 A3 D1 A3 0.13375 D1 -0.00657 0.01284 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03334 0.15878 0.16000 0.39877 0.39877 Eigenvalues --- 0.47934 RFO step: Lambda=-5.76787995D-05 EMin= 3.33388005D-02 Quartic linear search produced a step of 0.34384. Iteration 1 RMS(Cart)= 0.01283430 RMS(Int)= 0.00077694 Iteration 2 RMS(Cart)= 0.00022391 RMS(Int)= 0.00074076 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074076 ClnCor: largest displacement from symmetrization is 1.80D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85604 0.00055 -0.00502 0.00427 -0.00075 1.85529 R2 1.85604 0.00055 -0.00502 0.00427 -0.00075 1.85529 R3 1.85604 0.00055 -0.00502 0.00427 -0.00075 1.85529 A1 1.94269 0.00009 0.01059 0.00791 0.01718 1.95987 A2 1.94269 0.00099 0.01059 0.00737 0.01718 1.95987 A3 1.94269 0.00099 0.01059 0.00737 0.01718 1.95987 D1 -2.17827 -0.00159 -0.02778 -0.02134 -0.05006 -2.22833 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.020775 0.001800 NO RMS Displacement 0.012761 0.001200 NO Predicted change in Energy=-5.563866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.025307 -0.043833 0.017895 2 1 0 -0.000336 0.000581 0.998334 3 1 0 0.941126 0.000581 -0.333094 4 1 0 -0.471066 -0.814749 -0.333094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981779 0.000000 3 H 0.981779 1.630660 0.000000 4 H 0.981779 1.630660 1.630660 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 -0.000000 0.000000 0.075944 2 1 0 -0.000000 0.941462 -0.202517 3 1 0 -0.815330 -0.470731 -0.202517 4 1 0 0.815330 -0.470731 -0.202517 --------------------------------------------------------------------- Rotational constants (GHZ): 328.7872127 328.7872127 188.5842506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9095045110 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.49D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395341/Gau-1097266.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7316312921 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0032 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 0.000150411 -0.000260520 0.000106357 2 1 -0.000078384 0.000135765 0.000124335 3 1 0.000091097 0.000135765 -0.000115346 4 1 -0.000163124 -0.000011010 -0.000115346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260520 RMS 0.000135988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225022 RMS 0.000139378 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.32D-05 DEPred=-5.56D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 8.4853D-01 1.7474D-01 Trust test= 1.14D+00 RLast= 5.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40849 R2 0.00972 0.40849 R3 0.00972 0.00972 0.40849 A1 0.01638 0.01638 0.01638 0.11139 A2 0.01493 0.01493 0.01493 -0.04839 0.11808 A3 0.01493 0.01493 0.01493 -0.04839 -0.04192 D1 0.00119 0.00119 0.00119 0.00260 -0.00828 A3 D1 A3 0.11808 D1 -0.00828 0.02247 ITU= 1 1 1 0 Eigenvalues --- 0.02757 0.15880 0.16000 0.39877 0.39877 Eigenvalues --- 0.42924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.48208277D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15592 -0.15592 Iteration 1 RMS(Cart)= 0.00200296 RMS(Int)= 0.00006874 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00006852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006852 ClnCor: largest displacement from symmetrization is 7.88D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85529 0.00013 -0.00012 0.00016 0.00004 1.85534 R2 1.85529 0.00013 -0.00012 0.00016 0.00004 1.85534 R3 1.85529 0.00013 -0.00012 0.00016 0.00004 1.85534 A1 1.95987 0.00001 0.00268 0.00003 0.00259 1.96246 A2 1.95987 0.00013 0.00268 -0.00002 0.00259 1.96246 A3 1.95987 0.00013 0.00268 -0.00002 0.00259 1.96246 D1 -2.22833 -0.00023 -0.00780 -0.00001 -0.00790 -2.23623 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-1.241527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.026286 -0.045528 0.018587 2 1 0 -0.000801 0.001388 0.998892 3 1 0 0.941498 0.001388 -0.333720 4 1 0 -0.471951 -0.814667 -0.333720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981801 0.000000 3 H 0.981801 1.632110 0.000000 4 H 0.981801 1.632110 1.632110 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 0.000000 -0.000000 0.075189 2 1 0 -0.000000 0.942299 -0.200504 3 1 0 -0.816055 -0.471149 -0.200504 4 1 0 0.816055 -0.471149 -0.200504 --------------------------------------------------------------------- Rotational constants (GHZ): 329.1119142 329.1119142 188.2493137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9083505862 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.51D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395341/Gau-1097266.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7316326505 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0032 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 0.000022201 -0.000038452 0.000015698 2 1 -0.000007545 0.000013069 -0.000004413 3 1 -0.000006675 0.000013069 -0.000005643 4 1 -0.000007980 0.000012315 -0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038452 RMS 0.000015704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023032 RMS 0.000011358 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.36D-06 DEPred=-1.24D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-03 DXNew= 8.4853D-01 2.7250D-02 Trust test= 1.09D+00 RLast= 9.08D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40317 R2 0.00440 0.40317 R3 0.00440 0.00440 0.40317 A1 0.00056 0.00056 0.00056 0.10954 A2 0.00568 0.00568 0.00568 -0.04994 0.11578 A3 0.00568 0.00568 0.00568 -0.04994 -0.04422 D1 -0.01114 -0.01114 -0.01114 0.00221 -0.00738 A3 D1 A3 0.11578 D1 -0.00738 0.02128 ITU= 1 1 1 1 0 Eigenvalues --- 0.02461 0.15788 0.16000 0.39877 0.39877 Eigenvalues --- 0.41353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.09079335D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.12131 -0.12131 0.00000 Iteration 1 RMS(Cart)= 0.00023222 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 2.94D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85534 -0.00000 0.00001 -0.00005 -0.00004 1.85529 R2 1.85534 -0.00000 0.00001 -0.00005 -0.00004 1.85529 R3 1.85534 -0.00000 0.00001 -0.00005 -0.00004 1.85529 A1 1.96246 0.00000 0.00031 0.00000 0.00031 1.96277 A2 1.96246 0.00001 0.00031 -0.00000 0.00031 1.96277 A3 1.96246 0.00001 0.00031 -0.00000 0.00031 1.96277 D1 -2.23623 -0.00002 -0.00096 -0.00000 -0.00096 -2.23719 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.545396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9818 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9818 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4405 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.4405 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.4405 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -128.1266 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.026286 -0.045528 0.018587 2 1 0 -0.000801 0.001388 0.998892 3 1 0 0.941498 0.001388 -0.333720 4 1 0 -0.471951 -0.814667 -0.333720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981801 0.000000 3 H 0.981801 1.632110 0.000000 4 H 0.981801 1.632110 1.632110 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 -0.000000 0.000000 0.075189 2 1 0 0.000000 0.942299 -0.200504 3 1 0 -0.816055 -0.471149 -0.200504 4 1 0 0.816055 -0.471149 -0.200504 --------------------------------------------------------------------- Rotational constants (GHZ): 329.1119142 329.1119142 188.2493137 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.56298 -1.45648 -0.94394 -0.94394 -0.74912 Alpha virt. eigenvalues -- -0.27897 -0.18140 -0.18140 -0.09727 -0.08148 Alpha virt. eigenvalues -- -0.08148 -0.01441 0.18197 0.18689 0.18689 Alpha virt. eigenvalues -- 0.55369 0.55369 0.62390 0.71384 0.71384 Alpha virt. eigenvalues -- 0.92050 1.16138 1.20765 1.28947 1.28947 Alpha virt. eigenvalues -- 1.44946 1.44946 1.64986 1.97089 1.97089 Alpha virt. eigenvalues -- 1.97448 2.25627 2.25627 2.51307 2.51307 Alpha virt. eigenvalues -- 2.57854 4.64521 5.40863 5.40863 6.42516 Alpha virt. eigenvalues -- 6.50147 6.50147 6.69668 6.69668 49.43790 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.188493 0.339124 0.339124 0.339124 2 H 0.339124 0.279725 -0.010402 -0.010402 3 H 0.339124 -0.010402 0.279725 -0.010402 4 H 0.339124 -0.010402 -0.010402 0.279725 Mulliken charges: 1 1 O -0.205866 2 H 0.401955 3 H 0.401955 4 H 0.401955 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5006 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.4933 Tot= 1.4933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4998 YY= -2.4998 ZZ= -6.2932 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2645 YY= 1.2645 ZZ= -2.5289 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.7657 ZZZ= -0.6186 XYY= 0.0000 XXY= -1.7657 XXZ= -0.9276 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9276 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2216 YYYY= -3.2216 ZZZZ= -5.1941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4208 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1.0739 XXZZ= -1.7043 YYZZ= -1.7043 XXYZ= 0.4208 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.390835058619D+01 E-N=-2.049872545230D+02 KE= 7.648797143835D+01 Symmetry A' KE= 7.254030976647D+01 Symmetry A" KE= 3.947661671881D+00 B after Tr= -0.031619 0.054767 -0.022358 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 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=0.98180143 B2=0.98180143 B3=0.98180143 A1=112.44052029 A2=112.44052029 D1=128.1265882 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\H3O1(1+)\ESSELMAN\25-Ju l-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H3O(+1)\\1,1\O,0.0262855452 ,-0.0455278998,0.0185866873\H,-0.0008012422,0.0013877923,0.998892386\H ,0.9414976923,0.0013877923,-0.3337195471\H,-0.4719507095,-0.814667023, -0.3337195471\\Version=ES64L-G16RevC.01\State=1-A1\HF=-76.7316327\RMSD =1.431e-09\RMSF=1.570e-05\Dipole=0.2769595,-0.479708,0.19584\Quadrupol e=0.3133665,-0.9400996,0.626733,1.0855335,-0.4431672,0.7675881\PG=C03V [C3(O1),3SGV(H1)]\\@ The archive entry for this job was punched. ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 07:14:31 2026. 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-1704971/395341/Gau-1097266.chk" ------- H3O(+1) ------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0262855452,-0.0455278998,0.0185866873 H,0,-0.0008012422,0.0013877923,0.998892386 H,0,0.9414976923,0.0013877923,-0.3337195471 H,0,-0.4719507095,-0.814667023,-0.3337195471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.4405 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.4405 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -128.1266 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 0.026286 -0.045528 0.018587 2 1 0 -0.000801 0.001388 0.998892 3 1 0 0.941498 0.001388 -0.333720 4 1 0 -0.471951 -0.814667 -0.333720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981801 0.000000 3 H 0.981801 1.632110 0.000000 4 H 0.981801 1.632110 1.632110 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 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 8 0 -0.000000 -0.000000 0.075189 2 1 0 0.000000 0.942299 -0.200504 3 1 0 -0.816055 -0.471149 -0.200504 4 1 0 0.816055 -0.471149 -0.200504 --------------------------------------------------------------------- Rotational constants (GHZ): 329.1119142 329.1119142 188.2493137 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9083505862 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 2.51D-03 NBF= 30 15 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395341/Gau-1097266.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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14437212. 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) = -76.7316326505 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 45 NOA= 5 NOB= 5 NVA= 40 NVB= 40 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=14384858. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.22D-15 1.11D-08 XBig12= 2.29D+00 8.66D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.22D-15 1.11D-08 XBig12= 1.48D-01 1.62D-01. 9 vectors produced by pass 2 Test12= 2.22D-15 1.11D-08 XBig12= 6.82D-04 1.10D-02. 9 vectors produced by pass 3 Test12= 2.22D-15 1.11D-08 XBig12= 8.42D-07 4.10D-04. 9 vectors produced by pass 4 Test12= 2.22D-15 1.11D-08 XBig12= 8.28D-10 8.52D-06. 4 vectors produced by pass 5 Test12= 2.22D-15 1.11D-08 XBig12= 3.66D-13 2.45D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 5.80 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.56298 -1.45648 -0.94394 -0.94394 -0.74912 Alpha virt. eigenvalues -- -0.27897 -0.18140 -0.18140 -0.09727 -0.08148 Alpha virt. eigenvalues -- -0.08148 -0.01441 0.18197 0.18689 0.18689 Alpha virt. eigenvalues -- 0.55369 0.55369 0.62390 0.71384 0.71384 Alpha virt. eigenvalues -- 0.92050 1.16138 1.20765 1.28947 1.28947 Alpha virt. eigenvalues -- 1.44946 1.44946 1.64986 1.97089 1.97089 Alpha virt. eigenvalues -- 1.97448 2.25627 2.25627 2.51307 2.51307 Alpha virt. eigenvalues -- 2.57854 4.64521 5.40863 5.40863 6.42516 Alpha virt. eigenvalues -- 6.50147 6.50147 6.69668 6.69668 49.43790 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.188493 0.339124 0.339124 0.339124 2 H 0.339124 0.279725 -0.010402 -0.010402 3 H 0.339124 -0.010402 0.279725 -0.010402 4 H 0.339124 -0.010402 -0.010402 0.279725 Mulliken charges: 1 1 O -0.205866 2 H 0.401955 3 H 0.401955 4 H 0.401955 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 APT charges: 1 1 O -0.399574 2 H 0.466524 3 H 0.466525 4 H 0.466525 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5006 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.4933 Tot= 1.4933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4998 YY= -2.4998 ZZ= -6.2932 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2645 YY= 1.2645 ZZ= -2.5289 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.7657 ZZZ= -0.6186 XYY= 0.0000 XXY= -1.7657 XXZ= -0.9276 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9276 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2216 YYYY= -3.2216 ZZZZ= -5.1941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.4208 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1.0739 XXZZ= -1.7043 YYZZ= -1.7043 XXYZ= 0.4208 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.390835058619D+01 E-N=-2.049872544897D+02 KE= 7.648797142025D+01 Symmetry A' KE= 7.254030975950D+01 Symmetry A" KE= 3.947661660743D+00 Exact polarizability: 6.278 0.000 6.278 0.000 0.000 4.841 Approx polarizability: 7.780 -0.000 7.780 -0.000 0.000 5.602 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 --- -0.0176 -0.0173 0.0013 4.3803 11.1936 11.1936 Low frequencies --- 845.6512 1681.9807 1681.9808 Diagonal vibrational polarizability: 2.0552701 2.0552765 17.9782516 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 A1 E E Frequencies -- 845.6512 1681.9807 1681.9807 Red. masses -- 1.1705 1.0669 1.0669 Frc consts -- 0.4932 1.7784 1.7784 IR Inten -- 475.5864 115.0350 115.0344 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.10 -0.00 -0.06 -0.00 -0.06 0.00 0.00 2 1 0.00 0.16 0.55 0.00 -0.12 -0.19 0.78 0.00 0.00 3 1 -0.14 -0.08 0.55 -0.39 0.56 0.10 0.11 -0.39 0.17 4 1 0.14 -0.08 0.55 0.39 0.56 0.10 0.11 0.39 -0.17 4 5 6 A1 E E Frequencies -- 3570.1429 3660.1432 3660.1433 Red. masses -- 1.0180 1.0893 1.0893 Frc consts -- 7.6445 8.5982 8.5982 IR Inten -- 38.4878 478.4022 478.4017 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.03 -0.00 -0.07 -0.00 -0.07 0.00 0.00 2 1 0.00 0.56 -0.14 -0.00 0.78 -0.23 -0.00 -0.00 0.00 3 1 -0.49 -0.28 -0.14 0.34 0.19 0.11 0.59 0.34 0.20 4 1 0.49 -0.28 -0.14 -0.34 0.19 0.11 0.59 -0.34 -0.20 ------------------- - 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 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 19.01839 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.483670 5.483670 9.586974 X -0.633037 0.774122 0.000000 Y 0.774122 0.633037 -0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.79488 15.79488 9.03454 Rotational constants (GHZ): 329.11191 329.11191 188.24931 Zero-point vibrational energy 90318.3 (Joules/Mol) 21.58659 (Kcal/Mol) Vibrational temperatures: 1216.70 2420.00 2420.00 5136.64 5266.13 (Kelvin) 5266.13 Zero-point correction= 0.034400 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.016296 Sum of electronic and zero-point Energies= -76.697232 Sum of electronic and thermal Energies= -76.694329 Sum of electronic and thermal Enthalpies= -76.693385 Sum of electronic and thermal Free Energies= -76.715337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 6.618 46.202 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.771 Rotational 0.889 2.981 11.247 Vibrational 21.631 0.657 0.184 Q Log10(Q) Ln(Q) Total Bot 0.319467D-07 -7.495574 -17.259198 Total V=0 0.212574D+09 8.327510 19.174799 Vib (Bot) 0.152959D-15 -15.815425 -36.416362 Vib (V=0) 0.101779D+01 0.007659 0.017635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.325998D+07 6.513214 14.997231 Rotational 0.640673D+02 1.806636 4.159934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022200 -0.000038452 0.000015698 2 1 -0.000007545 0.000013068 -0.000004414 3 1 -0.000006677 0.000013068 -0.000005642 4 1 -0.000007979 0.000012316 -0.000005642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038452 RMS 0.000015704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023031 RMS 0.000011358 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 0.47379 R2 0.00312 0.47379 R3 0.00312 0.00312 0.47379 A1 0.00294 0.00294 -0.00479 0.06146 A2 0.00872 -0.00056 0.00967 -0.04413 0.10435 A3 -0.00056 0.00872 0.00967 -0.04413 -0.02846 D1 -0.01097 -0.01097 -0.00985 -0.00958 -0.00374 A3 D1 A3 0.10435 D1 -0.00374 0.01953 ITU= 0 Eigenvalues --- 0.02433 0.13103 0.13255 0.47090 0.47092 Eigenvalues --- 0.48131 Angle between quadratic step and forces= 21.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023457 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.31D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85534 -0.00000 0.00000 -0.00004 -0.00004 1.85530 R2 1.85534 -0.00000 0.00000 -0.00004 -0.00004 1.85530 R3 1.85534 -0.00000 0.00000 -0.00004 -0.00004 1.85530 A1 1.96246 0.00000 0.00000 0.00031 0.00031 1.96277 A2 1.96246 0.00001 0.00000 0.00031 0.00031 1.96277 A3 1.96246 0.00001 0.00000 0.00031 0.00031 1.96277 D1 -2.23623 -0.00002 0.00000 -0.00096 -0.00097 -2.23720 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.548725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9818 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9818 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9818 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4405 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.4405 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.4405 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -128.1266 -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 0.587520D+00 0.149333D+01 0.498120D+01 x 0.276960D+00 0.703961D+00 0.234816D+01 y -0.479708D+00 -0.121930D+01 -0.406713D+01 z 0.195840D+00 0.497776D+00 0.166040D+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 0.579917D+01 0.859348D+00 0.956153D+00 aniso 0.143704D+01 0.212947D+00 0.236936D+00 xx 0.595883D+01 0.883008D+00 0.982479D+00 yx 0.553114D+00 0.819631D-01 0.911962D-01 yy 0.532015D+01 0.788365D+00 0.877175D+00 zx -0.225809D+00 -0.334615D-01 -0.372309D-01 zy 0.391113D+00 0.579570D-01 0.644859D-01 zz 0.611851D+01 0.906670D+00 0.100881D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 -0.00000000 0.10537125 1 -0.89034346 1.54212010 0.62635594 1 1.78068691 0.00000000 0.62635594 1 -0.89034346 -1.54212010 0.62635594 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.587520D+00 0.149333D+01 0.498120D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.587520D+00 0.149333D+01 0.498120D+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 0.579917D+01 0.859348D+00 0.956153D+00 aniso 0.143704D+01 0.212947D+00 0.236936D+00 xx 0.627818D+01 0.930330D+00 0.103513D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.627818D+01 0.930331D+00 0.103513D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.484114D+01 0.717383D+00 0.798196D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\H3O1(1+)\ESSELMAN\25-Ju l-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\H3O(+1)\\1,1\O,0.0262855452,-0.0455278998,0.0185866873\ H,-0.0008012422,0.0013877923,0.998892386\H,0.9414976923,0.0013877923,- 0.3337195471\H,-0.4719507095,-0.814667023,-0.3337195471\\Version=ES64L -G16RevC.01\State=1-A1\HF=-76.7316327\RMSD=1.512e-10\RMSF=1.570e-05\Ze roPoint=0.0344004\Thermal=0.0373038\ETot=-76.6943289\HTot=-76.6933847\ GTot=-76.7153368\Dipole=0.2769595,-0.479708,0.19584\DipoleDeriv=-0.413 3695,-0.0477918,0.0195112,-0.0477918,-0.3581843,-0.0337944,0.0195106,- 0.0337933,-0.4271681,0.3877458,-0.0368736,-0.0212504,-0.0368736,0.4303 238,0.0368068,-0.0218868,0.0379091,0.5815037,0.5464178,0.0234503,-0.07 79861,0.0224105,0.4303243,-0.0470337,-0.0773496,-0.0474014,0.4228317,0 .479206,0.0612153,0.0797254,0.0622551,0.4975361,0.0440211,0.0797256,0. 043286,0.4228317\Polar=5.9588345,0.5531142,5.3201532,-0.2258094,0.3911 134,6.1185122\Quadrupole=0.3133665,-0.9400996,0.626733,1.0855335,-0.44 31672,0.7675881\PG=C03V [C3(O1),3SGV(H1)]\NImag=0\\0.61490816,0.231982 85,0.34703745,-0.09470654,0.16403653,0.68187537,-0.06184832,-0.0292954 7,-0.00065426,0.05063740,-0.02929547,-0.02802082,0.00113322,0.02039284 ,0.02708978,0.01983885,-0.03436189,-0.45807098,-0.01692482,0.02931466, 0.47144595,-0.40801726,-0.04216190,0.14222803,0.00689329,0.00432178,0. 00021698,0.41405152,-0.00869675,-0.02802082,-0.02799776,0.00309381,-0. 00082229,0.00349011,0.03443574,0.02708978,0.12173494,-0.01616605,-0.11 190219,0.03819532,0.00175350,-0.00668751,-0.14541112,0.00945500,0.1080 3182,-0.14504238,-0.16052537,-0.04686724,0.00431765,0.00458086,-0.0031 3102,-0.01292775,-0.02883279,-0.01451907,0.15365243,-0.19399052,-0.290 99571,-0.13717197,0.00580883,0.00175335,0.00155714,0.00340437,0.001753 35,0.00495757,0.18477722,0.28748886,-0.04686726,-0.11350858,-0.1119021 9,-0.02061624,-0.03220137,-0.00668751,0.00296615,0.01505266,0.01055790 ,0.06451729,0.13065723,0.10803182\\-0.00002220,0.00003845,-0.00001570, 0.00000754,-0.00001307,0.00000441,0.00000668,-0.00001307,0.00000564,0. 00000798,-0.00001232,0.00000564\\\@ The archive entry for this job was punched. BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 07:14:35 2026.