Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556374/Gau-2169.inp" -scrdir="/scratch/webmo-13362/556374/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2170. 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-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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) hydronium in water -------------------------- 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: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 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= 21 RedAO= T EigKep= 2.09D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=10385172. 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) = -76.6810853138 A.U. after 9 cycles NFock= 9 Conv=0.62D-09 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.59233 -1.41725 -0.89985 -0.89985 -0.73183 Alpha virt. eigenvalues -- -0.28990 -0.19424 -0.19424 0.41189 0.41189 Alpha virt. eigenvalues -- 0.44880 0.52209 0.67193 0.67193 0.89728 Alpha virt. eigenvalues -- 1.31001 1.31001 1.62955 2.02614 2.02614 Alpha virt. eigenvalues -- 3.22700 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.938414 0.239314 0.239314 0.239314 2 H 0.239314 0.223910 -0.007671 -0.007671 3 H 0.239314 -0.007671 0.223910 -0.007671 4 H 0.239314 -0.007671 -0.007671 0.223910 Mulliken charges: 1 1 O -0.656357 2 H 0.552119 3 H 0.552119 4 H 0.552119 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 19.4734 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.0173 Tot= 2.0173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3224 YY= -2.3224 ZZ= -6.1423 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2733 YY= 1.2733 ZZ= -2.5466 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9930 ZZZ= -1.0027 XYY= 0.0000 XXY= -1.9930 XXZ= -1.2789 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.2789 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2111 YYYY= -3.2111 ZZZZ= -5.0798 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.5697 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1.0704 XXZZ= -1.6256 YYZZ= -1.6256 XXYZ= 0.5697 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.302134635693D+01 E-N=-2.026454016572D+02 KE= 7.573417211645D+01 Symmetry A' KE= 7.194475172090D+01 Symmetry A" KE= 3.789420395552D+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 0.020278445 -0.035123297 0.014339026 2 1 -0.000113920 0.000197315 -0.042372651 3 1 -0.039987292 0.000197315 0.014016813 4 1 0.019822766 0.034728668 0.014016813 ------------------------------------------------------------------- Cartesian Forces: Max 0.042372651 RMS 0.024557669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042372651 RMS 0.027740019 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=-1.30814004D-02 EMin= 5.17713862D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06379923 RMS(Int)= 0.00013587 Iteration 2 RMS(Cart)= 0.00008816 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000497 ClnCor: largest displacement from symmetrization is 1.55D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.04237 0.00000 -0.10288 -0.10293 1.88128 R2 1.98421 -0.04237 0.00000 -0.10288 -0.10293 1.88128 R3 1.98421 -0.04237 0.00000 -0.10288 -0.10293 1.88128 A1 1.91063 0.00003 0.00000 0.00199 0.00218 1.91281 A2 1.91063 0.00024 0.00000 0.00230 0.00218 1.91281 A3 1.91063 0.00024 0.00000 0.00230 0.00218 1.91281 D1 -2.09440 -0.00034 0.00000 -0.00525 -0.00535 -2.09975 Item Value Threshold Converged? Maximum Force 0.042373 0.000450 NO RMS Force 0.027740 0.000300 NO Maximum Displacement 0.093385 0.001800 NO RMS Displacement 0.063870 0.001200 NO Predicted change in Energy=-6.748859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007145 -0.012376 0.005052 2 1 0 0.006059 -0.010495 1.000583 3 1 0 0.945378 -0.010495 -0.327815 4 1 0 -0.463600 -0.823969 -0.327815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.995533 0.000000 3 H 0.995533 1.626948 0.000000 4 H 0.995533 1.626948 1.626948 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 0.089944 2 1 0 0.000000 0.939319 -0.239852 3 1 0 -0.813474 -0.469660 -0.239852 4 1 0 0.813474 -0.469660 -0.239852 --------------------------------------------------------------------- Rotational constants (GHZ): 313.8207408 313.8207408 189.4456108 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.7330146518 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= 21 RedAO= T EigKep= 1.92D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/556374/Gau-2170.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=10385172. 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) = -76.6887197944 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0095 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 0.005244764 -0.009084197 0.003708608 2 1 -0.001159227 0.002007840 -0.004568245 3 1 -0.004693392 0.002007840 0.000429819 4 1 0.000607855 0.005068517 0.000429819 ------------------------------------------------------------------- Cartesian Forces: Max 0.009084197 RMS 0.004108084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563177 RMS 0.003475459 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= -7.63D-03 DEPred=-6.75D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3519D-01 Trust test= 1.13D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38859 R2 -0.01018 0.38859 R3 -0.01018 -0.01018 0.38859 A1 0.00208 0.00208 0.00208 0.16000 A2 0.00795 0.00795 0.00795 0.00004 0.16037 A3 0.00795 0.00795 0.00795 0.00004 0.00037 D1 -0.00971 -0.00971 -0.00971 -0.00007 -0.00054 A3 D1 A3 0.16037 D1 -0.00054 0.00443 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05088 0.15953 0.16000 0.37064 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-4.00954009D-04 EMin= 5.08794058D-02 Quartic linear search produced a step of 0.10123. Iteration 1 RMS(Cart)= 0.01819037 RMS(Int)= 0.00104835 Iteration 2 RMS(Cart)= 0.00061392 RMS(Int)= 0.00083256 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00083256 ClnCor: largest displacement from symmetrization is 8.90D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88128 -0.00456 -0.01042 -0.00294 -0.01362 1.86767 R2 1.88128 -0.00456 -0.01042 -0.00294 -0.01362 1.86767 R3 1.88128 -0.00456 -0.01042 -0.00294 -0.01362 1.86767 A1 1.91281 0.00033 0.00022 0.02740 0.02732 1.94013 A2 1.91281 0.00235 0.00022 0.02863 0.02732 1.94013 A3 1.91281 0.00235 0.00022 0.02863 0.02732 1.94013 D1 -2.09975 -0.00331 -0.00054 -0.06921 -0.07138 -2.17113 Item Value Threshold Converged? Maximum Force 0.004563 0.000450 NO RMS Force 0.003475 0.000300 NO Maximum Displacement 0.033512 0.001800 NO RMS Displacement 0.018080 0.001200 NO Predicted change in Energy=-3.127332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017384 -0.030110 0.012292 2 1 0 0.002312 -0.004005 1.000159 3 1 0 0.943730 -0.004005 -0.331207 4 1 0 -0.468397 -0.819296 -0.331207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988327 0.000000 3 H 0.988327 1.630583 0.000000 4 H 0.988327 1.630583 1.630583 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 0.082055 2 1 0 0.000000 0.941418 -0.218814 3 1 0 -0.815292 -0.470709 -0.218814 4 1 0 0.815292 -0.470709 -0.218814 --------------------------------------------------------------------- Rotational constants (GHZ): 321.9005766 321.9005766 188.6019088 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8238561988 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= 21 RedAO= T EigKep= 1.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/556374/Gau-2170.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=10385172. 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) = -76.6890510321 A.U. after 9 cycles NFock= 9 Conv=0.22D-09 -V/T= 2.0092 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 0.000894905 -0.001550020 0.000632793 2 1 -0.000416389 0.000721207 0.000457073 3 1 0.000292136 0.000721207 -0.000544933 4 1 -0.000770651 0.000107606 -0.000544933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550020 RMS 0.000725210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204112 RMS 0.000685793 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= -3.31D-04 DEPred=-3.13D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 8.4853D-01 2.6649D-01 Trust test= 1.06D+00 RLast= 8.88D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42033 R2 0.02157 0.42033 R3 0.02157 0.02157 0.42033 A1 0.04052 0.04052 0.04052 0.12864 A2 0.02701 0.02701 0.02701 -0.02995 0.13544 A3 0.02701 0.02701 0.02701 -0.02995 -0.02456 D1 0.01844 0.01844 0.01844 -0.00044 -0.00678 A3 D1 A3 0.13544 D1 -0.00678 0.01363 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03570 0.15902 0.16000 0.39877 0.39877 Eigenvalues --- 0.46481 RFO step: Lambda=-3.31375261D-05 EMin= 3.56982361D-02 Quartic linear search produced a step of 0.25807. Iteration 1 RMS(Cart)= 0.00912467 RMS(Int)= 0.00041309 Iteration 2 RMS(Cart)= 0.00010927 RMS(Int)= 0.00039671 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039671 ClnCor: largest displacement from symmetrization is 5.05D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86767 0.00048 -0.00351 0.00329 -0.00022 1.86744 R2 1.86767 0.00048 -0.00351 0.00329 -0.00022 1.86744 R3 1.86767 0.00048 -0.00351 0.00329 -0.00022 1.86744 A1 1.94013 0.00007 0.00705 0.00583 0.01219 1.95232 A2 1.94013 0.00075 0.00705 0.00556 0.01219 1.95232 A3 1.94013 0.00075 0.00705 0.00556 0.01219 1.95232 D1 -2.17113 -0.00120 -0.01842 -0.01574 -0.03469 -2.20583 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.014547 0.001800 NO RMS Displacement 0.009087 0.001200 NO Predicted change in Energy=-2.980357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.021828 -0.037808 0.015435 2 1 0 0.000197 -0.000341 1.002696 3 1 0 0.945417 -0.000341 -0.334046 4 1 0 -0.472413 -0.818925 -0.334046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988209 0.000000 3 H 0.988209 1.637169 0.000000 4 H 0.988209 1.637169 1.637169 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 0.078627 2 1 0 0.000000 0.945220 -0.209672 3 1 0 -0.818584 -0.472610 -0.209672 4 1 0 0.818584 -0.472610 -0.209672 --------------------------------------------------------------------- Rotational constants (GHZ): 323.5468589 323.5468589 187.0877155 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8214731237 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= 21 RedAO= T EigKep= 1.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/556374/Gau-2170.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10385172. 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) = -76.6890843324 A.U. after 7 cycles NFock= 7 Conv=0.33D-09 -V/T= 2.0092 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 0.000093495 -0.000161938 0.000066111 2 1 -0.000049150 0.000085131 0.000079703 3 1 0.000058761 0.000085131 -0.000072907 4 1 -0.000103106 -0.000008323 -0.000072907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161938 RMS 0.000085334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141618 RMS 0.000088826 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= -3.33D-05 DEPred=-2.98D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2184D-01 Trust test= 1.12D+00 RLast= 4.06D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40720 R2 0.00843 0.40720 R3 0.00843 0.00843 0.40720 A1 0.01744 0.01744 0.01744 0.11160 A2 0.01506 0.01506 0.01506 -0.04840 0.11871 A3 0.01506 0.01506 0.01506 -0.04840 -0.04129 D1 0.00251 0.00251 0.00251 0.00292 -0.00944 A3 D1 A3 0.11871 D1 -0.00944 0.02497 ITU= 1 1 1 0 Eigenvalues --- 0.03059 0.15881 0.16000 0.39877 0.39877 Eigenvalues --- 0.42531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.14151320D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12825 -0.12825 Iteration 1 RMS(Cart)= 0.00117485 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00002675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002675 ClnCor: largest displacement from symmetrization is 1.43D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86744 0.00008 -0.00003 0.00008 0.00005 1.86749 R2 1.86744 0.00008 -0.00003 0.00008 0.00005 1.86749 R3 1.86744 0.00008 -0.00003 0.00008 0.00005 1.86749 A1 1.95232 0.00001 0.00156 0.00001 0.00153 1.95385 A2 1.95232 0.00008 0.00156 -0.00001 0.00153 1.95385 A3 1.95232 0.00008 0.00156 -0.00001 0.00153 1.95385 D1 -2.20583 -0.00014 -0.00445 -0.00000 -0.00449 -2.21031 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001849 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-4.571481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.022393 -0.038786 0.015834 2 1 0 -0.000077 0.000133 1.003047 3 1 0 0.945656 0.000133 -0.334421 4 1 0 -0.472943 -0.818895 -0.334421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988235 0.000000 3 H 0.988235 1.638057 0.000000 4 H 0.988235 1.638057 1.638057 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 0.078191 2 1 0 -0.000000 0.945733 -0.208510 3 1 0 -0.819028 -0.472866 -0.208510 4 1 0 0.819028 -0.472866 -0.208510 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7271047 323.7271047 186.8848748 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8206105031 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= 21 RedAO= T EigKep= 1.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/556374/Gau-2170.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10385172. 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) = -76.6890848190 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0092 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 0.000009544 -0.000016530 0.000006749 2 1 -0.000003243 0.000005617 -0.000001900 3 1 -0.000002873 0.000005617 -0.000002424 4 1 -0.000003428 0.000005296 -0.000002424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016530 RMS 0.000006751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009836 RMS 0.000004945 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= -4.87D-07 DEPred=-4.57D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40229 R2 0.00352 0.40229 R3 0.00352 0.00352 0.40229 A1 0.00025 0.00025 0.00025 0.10951 A2 0.00529 0.00529 0.00529 -0.04985 0.11688 A3 0.00529 0.00529 0.00529 -0.04985 -0.04312 D1 -0.01091 -0.01091 -0.01091 0.00198 -0.00905 A3 D1 A3 0.11688 D1 -0.00905 0.02353 ITU= 0 1 1 1 0 Eigenvalues --- 0.02835 0.15801 0.16000 0.39877 0.39877 Eigenvalues --- 0.41081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.91397049D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07915 -0.07915 0.00000 Iteration 1 RMS(Cart)= 0.00008847 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.56D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86749 -0.00000 0.00000 -0.00002 -0.00002 1.86748 R2 1.86749 -0.00000 0.00000 -0.00002 -0.00002 1.86748 R3 1.86749 -0.00000 0.00000 -0.00002 -0.00002 1.86748 A1 1.95385 0.00000 0.00012 0.00000 0.00012 1.95397 A2 1.95385 0.00001 0.00012 -0.00000 0.00012 1.95397 A3 1.95385 0.00001 0.00012 -0.00000 0.00012 1.95397 D1 -2.21031 -0.00001 -0.00036 -0.00000 -0.00036 -2.21067 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.512812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9882 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9882 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.9471 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.9471 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -126.6415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.022393 -0.038786 0.015834 2 1 0 -0.000077 0.000133 1.003047 3 1 0 0.945656 0.000133 -0.334421 4 1 0 -0.472943 -0.818895 -0.334421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988235 0.000000 3 H 0.988235 1.638057 0.000000 4 H 0.988235 1.638057 1.638057 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 0.078191 2 1 0 0.000000 0.945733 -0.208510 3 1 0 -0.819028 -0.472866 -0.208510 4 1 0 0.819028 -0.472866 -0.208510 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7271047 323.7271047 186.8848748 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.59186 -1.45230 -0.93829 -0.93829 -0.74205 Alpha virt. eigenvalues -- -0.26866 -0.16805 -0.16805 0.42335 0.42335 Alpha virt. eigenvalues -- 0.47921 0.50867 0.67543 0.67543 0.88987 Alpha virt. eigenvalues -- 1.28467 1.28467 1.70190 2.10883 2.10883 Alpha virt. eigenvalues -- 3.25882 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.878273 0.255343 0.255343 0.255343 2 H 0.255343 0.211733 -0.007588 -0.007588 3 H 0.255343 -0.007588 0.211733 -0.007588 4 H 0.255343 -0.007588 -0.007588 0.211733 Mulliken charges: 1 1 O -0.644301 2 H 0.548100 3 H 0.548100 4 H 0.548100 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5076 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.6770 Tot= 1.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4793 YY= -2.4793 ZZ= -6.1853 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2353 YY= 1.2353 ZZ= -2.4706 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 1.7225 ZZZ= -0.8597 XYY= 0.0000 XXY= -1.7225 XXZ= -0.9865 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.9865 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.1145 YYYY= -3.1145 ZZZZ= -4.7375 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.4055 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1.0382 XXZZ= -1.5757 YYZZ= -1.5757 XXYZ= 0.4055 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.382061050315D+01 E-N=-2.042309666002D+02 KE= 7.598702156208D+01 Symmetry A' KE= 7.209104574554D+01 Symmetry A" KE= 3.895975816535D+00 B after Tr= -0.026938 0.046658 -0.019048 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=0.98823464 B2=0.98823464 B3=0.98823464 A1=111.94708724 A2=111.94708724 D1=126.64154513 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\H3O1(1+)\BESSELMAN\25-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H3O(+1) hydronium in water\\1,1\O,0.0223930069,-0.0387858257,0.015834247\H,-0.0000767388 ,0.0001329154,1.0030465567\H,0.9456557832,0.0001329154,-0.3344212022\H ,-0.4729429998,-0.8188954738,-0.3344212022\\Version=ES64L-G16RevC.01\S tate=1-A1\HF=-76.6890848\RMSD=4.461e-09\RMSF=6.751e-06\Dipole=0.311016 2,-0.5386959,0.2199217\Quadrupole=0.306144,-0.918432,0.612288,1.060513 9,-0.432953,0.7498966\PG=C03V [C3(O1),3SGV(H1)]\\@ The archive entry for this job was punched. K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 1 minutes 11.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 25 06:16:27 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/556374/Gau-2170.chk" -------------------------- H3O(+1) hydronium in water -------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0223930069,-0.0387858257,0.015834247 H,0,-0.0000767388,0.0001329154,1.0030465567 H,0,0.9456557832,0.0001329154,-0.3344212022 H,0,-0.4729429998,-0.8188954738,-0.3344212022 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9882 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9882 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.9471 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.9471 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.9471 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -126.6415 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 0.022393 -0.038786 0.015834 2 1 0 -0.000077 0.000133 1.003047 3 1 0 0.945656 0.000133 -0.334421 4 1 0 -0.472943 -0.818895 -0.334421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988235 0.000000 3 H 0.988235 1.638057 0.000000 4 H 0.988235 1.638057 1.638057 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 0.078191 2 1 0 -0.000000 0.945733 -0.208510 3 1 0 -0.819028 -0.472866 -0.208510 4 1 0 0.819028 -0.472866 -0.208510 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7271047 323.7271047 186.8848748 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8206105031 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= 21 RedAO= T EigKep= 1.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/556374/Gau-2170.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=10385172. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -76.6890848190 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 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=10346766. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.89D-16 1.11D-08 XBig12= 1.93D+00 8.92D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.89D-16 1.11D-08 XBig12= 7.66D-02 1.33D-01. 9 vectors produced by pass 2 Test12= 8.89D-16 1.11D-08 XBig12= 1.52D-04 6.26D-03. 9 vectors produced by pass 3 Test12= 8.89D-16 1.11D-08 XBig12= 3.88D-08 8.73D-05. 8 vectors produced by pass 4 Test12= 8.89D-16 1.11D-08 XBig12= 1.16D-11 1.34D-06. 3 vectors produced by pass 5 Test12= 8.89D-16 1.11D-08 XBig12= 4.22D-15 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.09D-16 Solved reduced A of dimension 47 with 9 vectors. Isotropic polarizability for W= 0.000000 4.67 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.59186 -1.45230 -0.93829 -0.93829 -0.74205 Alpha virt. eigenvalues -- -0.26866 -0.16805 -0.16805 0.42335 0.42335 Alpha virt. eigenvalues -- 0.47921 0.50867 0.67543 0.67543 0.88987 Alpha virt. eigenvalues -- 1.28467 1.28467 1.70190 2.10883 2.10883 Alpha virt. eigenvalues -- 3.25882 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.878273 0.255343 0.255343 0.255343 2 H 0.255343 0.211733 -0.007588 -0.007588 3 H 0.255343 -0.007588 0.211733 -0.007588 4 H 0.255343 -0.007588 -0.007588 0.211733 Mulliken charges: 1 1 O -0.644301 2 H 0.548100 3 H 0.548100 4 H 0.548100 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 APT charges: 1 1 O -0.447936 2 H 0.482646 3 H 0.482645 4 H 0.482645 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5076 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.6770 Tot= 1.6770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4793 YY= -2.4793 ZZ= -6.1853 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2353 YY= 1.2353 ZZ= -2.4706 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7225 ZZZ= -0.8597 XYY= 0.0000 XXY= -1.7225 XXZ= -0.9865 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9865 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.1145 YYYY= -3.1145 ZZZZ= -4.7375 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.4055 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1.0382 XXZZ= -1.5757 YYZZ= -1.5757 XXYZ= 0.4055 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.382061050315D+01 E-N=-2.042309666002D+02 KE= 7.598702156208D+01 Symmetry A' KE= 7.209104574554D+01 Symmetry A" KE= 3.895975816535D+00 Exact polarizability: 5.493 -0.000 5.493 -0.000 0.000 3.019 Approx polarizability: 6.639 -0.000 6.639 -0.000 0.000 3.502 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 --- -0.0157 -0.0119 0.0017 7.2373 9.9829 9.9837 Low frequencies --- 902.0128 1710.2102 1710.2102 Diagonal vibrational polarizability: 2.1015206 2.1015239 17.6643505 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 -- 902.0128 1710.2102 1710.2102 Red. masses -- 1.1693 1.0653 1.0653 Frc consts -- 0.5605 1.8358 1.8358 IR Inten -- 530.6129 117.6502 117.6500 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 0.17 0.55 0.00 -0.13 -0.20 0.78 0.00 0.00 3 1 -0.15 -0.08 0.55 -0.39 0.55 0.10 0.10 -0.39 0.17 4 1 0.15 -0.08 0.55 0.39 0.55 0.10 0.10 0.39 -0.17 4 5 6 A1 E E Frequencies -- 3515.1325 3610.6529 3610.6529 Red. masses -- 1.0189 1.0896 1.0896 Frc consts -- 7.4178 8.3694 8.3694 IR Inten -- 52.3474 493.6553 493.6547 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 -0.24 0.00 -0.00 0.00 3 1 -0.48 -0.28 -0.14 0.34 0.20 0.12 0.58 0.34 0.21 4 1 0.48 -0.28 -0.14 -0.34 0.20 0.12 0.59 -0.34 -0.21 ------------------- - 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 -- 5.574884 5.574884 9.656968 X 0.876216 0.481919 0.000000 Y -0.481919 0.876216 -0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.53645 15.53645 8.96906 Rotational constants (GHZ): 323.72710 323.72710 186.88487 Zero-point vibrational energy 90072.1 (Joules/Mol) 21.52774 (Kcal/Mol) Vibrational temperatures: 1297.80 2460.61 2460.61 5057.49 5194.92 (Kelvin) 5194.92 Zero-point correction= 0.034307 (Hartree/Particle) Thermal correction to Energy= 0.037197 Thermal correction to Enthalpy= 0.038141 Thermal correction to Gibbs Free Energy= 0.016187 Sum of electronic and zero-point Energies= -76.654778 Sum of electronic and thermal Energies= -76.651888 Sum of electronic and thermal Enthalpies= -76.650944 Sum of electronic and thermal Free Energies= -76.672898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.341 6.530 46.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.771 Rotational 0.889 2.981 11.287 Vibrational 21.564 0.568 0.148 Q Log10(Q) Ln(Q) Total Bot 0.358513D-07 -7.445495 -17.143885 Total V=0 0.215997D+09 8.334447 19.190774 Vib (Bot) 0.168233D-15 -15.774090 -36.321184 Vib (V=0) 0.101357D+01 0.005852 0.013475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.325998D+07 6.513214 14.997231 Rotational 0.653703D+02 1.815381 4.180068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009544 -0.000016530 0.000006749 2 1 -0.000003243 0.000005617 -0.000001900 3 1 -0.000002873 0.000005617 -0.000002424 4 1 -0.000003428 0.000005296 -0.000002424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016530 RMS 0.000006751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009836 RMS 0.000004945 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 0.46031 R2 0.00232 0.46031 R3 0.00232 0.00232 0.46031 A1 0.00249 0.00249 -0.00367 0.06329 A2 0.00802 0.00052 0.00881 -0.04610 0.11159 A3 0.00052 0.00802 0.00881 -0.04610 -0.02878 D1 -0.01020 -0.01020 -0.00920 -0.01109 -0.00446 A3 D1 A3 0.11159 D1 -0.00446 0.02206 ITU= 0 Eigenvalues --- 0.02822 0.13857 0.14019 0.45816 0.45817 Eigenvalues --- 0.46616 Angle between quadratic step and forces= 22.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008881 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.04D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86749 -0.00000 0.00000 -0.00001 -0.00001 1.86748 R2 1.86749 -0.00000 0.00000 -0.00001 -0.00001 1.86748 R3 1.86749 -0.00000 0.00000 -0.00001 -0.00001 1.86748 A1 1.95385 0.00000 0.00000 0.00012 0.00012 1.95397 A2 1.95385 0.00001 0.00000 0.00012 0.00012 1.95397 A3 1.95385 0.00001 0.00000 0.00012 0.00012 1.95397 D1 -2.21031 -0.00001 0.00000 -0.00036 -0.00036 -2.21067 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.503736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9882 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9882 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9471 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.9471 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.9471 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -126.6415 -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 0.659765D+00 0.167696D+01 0.559372D+01 x 0.311016D+00 0.790524D+00 0.263691D+01 y -0.538696D+00 -0.136923D+01 -0.456725D+01 z 0.219922D+00 0.558985D+00 0.186457D+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 0.466846D+01 0.691794D+00 0.769725D+00 aniso 0.247390D+01 0.366595D+00 0.407892D+00 xx 0.494333D+01 0.732526D+00 0.815046D+00 yx 0.952204D+00 0.141102D+00 0.156997D+00 yy 0.384382D+01 0.569596D+00 0.633761D+00 zx -0.388737D+00 -0.576049D-01 -0.640941D-01 zy 0.673313D+00 0.997746D-01 0.111014D+00 zz 0.521822D+01 0.773260D+00 0.860368D+00 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 -0.00000000 0.08976717 1 -0.89358773 1.54773934 0.63155432 1 1.78717545 -0.00000000 0.63155432 1 -0.89358773 -1.54773934 0.63155432 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.659765D+00 0.167696D+01 0.559372D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.659765D+00 0.167696D+01 0.559372D+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 0.466846D+01 0.691794D+00 0.769725D+00 aniso 0.247390D+01 0.366595D+00 0.407892D+00 xx 0.549309D+01 0.813992D+00 0.905688D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.549309D+01 0.813993D+00 0.905689D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.301919D+01 0.447398D+00 0.497797D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\H3O1(1+)\BESSELMAN\25-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\H3O(+1) hydronium in water\\1,1\O,0.0223930069,-0.0387858257,0.0 15834247\H,-0.0000767388,0.0001329154,1.0030465567\H,0.9456557832,0.00 01329154,-0.3344212022\H,-0.4729429998,-0.8188954738,-0.3344212022\\Ve rsion=ES64L-G16RevC.01\State=1-A1\HF=-76.6890848\RMSD=0.000e+00\RMSF=6 .751e-06\ZeroPoint=0.0343066\Thermal=0.0371968\ETot=-76.651888\HTot=-7 6.6509438\GTot=-76.6728978\Dipole=0.3110162,-0.5386959,0.2199217\Dipol eDeriv=-0.4573404,-0.0325789,0.0133005,-0.0325789,-0.4197216,-0.023037 1,0.0133001,-0.0230364,-0.4667468,0.4032249,-0.0420995,-0.0242592,-0.0 420995,0.4518372,0.0420181,-0.0159572,0.0276386,0.5928746,0.5591631,0. 012025,-0.0710896,0.0255819,0.4518373,-0.0536977,-0.0793916,-0.0489047 ,0.436936,0.494953,0.0626536,0.0820484,0.0490967,0.5160474,0.0347166,0 .0820485,0.0443028,0.436936\Polar=4.9433333,0.9522043,3.8438225,-0.388 7372,0.6733126,5.2182169\Quadrupole=0.306144,-0.918432,0.612288,1.0605 139,-0.432953,0.7498966\PG=C03V [C3(O1),3SGV(H1)]\NImag=0\\0.60643505, 0.22118958,0.35102732,-0.09030022,0.15640458,0.67028694,-0.06497190,-0 .03010164,-0.00448578,0.05223968,-0.03010164,-0.03021352,0.00776960,0. 02084332,0.02817189,0.01715315,-0.02971013,-0.44739779,-0.01400646,0.0 2425989,0.45868153,-0.40092501,-0.03804489,0.13593051,0.00826738,0.004 29341,-0.00010189,0.40471772,-0.00270864,-0.03021351,-0.03096996,0.002 76952,-0.00088045,0.00357467,0.02982022,0.02817189,0.11429158,-0.01847 671,-0.11144461,0.03944324,0.00141957,-0.00564188,-0.13862626,0.011564 64,0.10620350,-0.14053818,-0.15304305,-0.04114448,0.00446485,0.0049649 2,-0.00304481,-0.01206007,-0.02988110,-0.01510856,0.14813341,-0.188379 30,-0.29060034,-0.13320425,0.00648880,0.00292209,0.00187558,0.00393124 ,0.00292209,0.00549251,0.17795924,0.28475619,-0.04114449,-0.10821776,- 0.11144461,-0.02095101,-0.03344906,-0.00564188,0.00279763,0.01583065,0 .01088303,0.05929786,0.12583618,0.10620350\\-0.00000954,0.00001653,-0. 00000675,0.00000324,-0.00000562,0.00000190,0.00000287,-0.00000562,0.00 000242,0.00000343,-0.00000530,0.00000242\\\@ The archive entry for this job was punched. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 27.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 25 06:16:30 2020.