Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198967/Gau-517966.inp" -scrdir="/scratch/webmo-1704971/198967/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 517968. 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 23-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=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; --------- H2OBr(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O Br 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.87 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) 1.87 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 35 0 0.000000 0.000000 1.870000 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 Br 1.870000 0.000000 3 H 1.050000 2.430720 0.000000 4 H 1.050000 2.430720 1.714643 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021999 1.438889 0.000000 2 35 0 -0.021999 -0.431111 -0.000000 3 1 0 0.472976 1.788889 0.857321 4 1 0 0.472976 1.788889 -0.857321 --------------------------------------------------------------------- Rotational constants (GHZ): 265.9844857 9.3325916 9.1529250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 102.8466378254 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 3.11D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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 (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=13818701. 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) = -2650.20125618 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.12235 -62.77457 -56.59805 -56.58897 -56.58882 Alpha occ. eigenvalues -- -19.54889 -8.99221 -6.83372 -6.80513 -6.80456 Alpha occ. eigenvalues -- -2.94138 -2.93383 -2.93335 -2.91079 -2.91078 Alpha occ. eigenvalues -- -1.39725 -1.04788 -0.89051 -0.80180 -0.72686 Alpha occ. eigenvalues -- -0.55813 -0.54636 Alpha virt. eigenvalues -- -0.39058 -0.25312 -0.19925 -0.13274 -0.10187 Alpha virt. eigenvalues -- -0.08578 -0.07025 -0.06073 -0.04353 -0.03814 Alpha virt. eigenvalues -- 0.03045 0.05954 0.09068 0.12177 0.13843 Alpha virt. eigenvalues -- 0.16676 0.17460 0.20841 0.21844 0.23794 Alpha virt. eigenvalues -- 0.24799 0.52545 0.64979 0.66788 0.70213 Alpha virt. eigenvalues -- 0.86662 0.96579 1.08275 1.25273 1.27757 Alpha virt. eigenvalues -- 1.28766 1.34407 1.51054 1.52195 1.56091 Alpha virt. eigenvalues -- 1.56424 1.60702 1.63688 1.70486 1.76567 Alpha virt. eigenvalues -- 1.81479 1.88174 2.00603 2.19064 2.19216 Alpha virt. eigenvalues -- 2.49242 2.51080 4.56876 4.84205 5.16938 Alpha virt. eigenvalues -- 5.90240 5.90607 5.91212 5.92300 5.98746 Alpha virt. eigenvalues -- 6.25515 6.46011 6.48261 6.51239 6.76500 Alpha virt. eigenvalues -- 6.87473 7.26231 7.27197 7.36987 47.62553 Alpha virt. eigenvalues -- 49.44859 289.45050 289.45827 289.574321020.41540 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.680249 0.042326 0.308032 0.308032 2 Br 0.042326 34.487168 -0.013373 -0.013373 3 H 0.308032 -0.013373 0.303633 -0.018986 4 H 0.308032 -0.013373 -0.018986 0.303633 Mulliken charges: 1 1 O -0.338638 2 Br 0.497251 3 H 0.420694 4 H 0.420694 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.502749 2 Br 0.497251 Electronic spatial extent (au): = 149.4664 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8800 Y= 4.5184 Z= 0.0000 Tot= 4.8939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5247 YY= -8.3272 ZZ= -19.3328 XY= 4.1879 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7964 YY= 8.4010 ZZ= -2.6046 XY= 4.1879 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5826 YYY= 11.8984 ZZZ= 0.0000 XYY= 7.4588 XXY= 0.3841 XXZ= 0.0000 XZZ= 1.9645 YZZ= 5.9358 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.7695 YYYY= -67.7467 ZZZZ= -22.6037 XXXY= -0.6503 XXXZ= -0.0000 YYYX= 12.5349 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -20.0947 XXZZ= -7.4850 YYZZ= -10.2842 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.0027 N-N= 1.028466378254D+02 E-N=-6.525916677365D+03 KE= 2.647060025956D+03 Symmetry A' KE= 2.266321934834D+03 Symmetry A" KE= 3.807380911220D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021544048 -0.037315386 -0.047577736 2 35 -0.000492887 0.000853705 0.021525228 3 1 -0.044905122 -0.001618197 0.013026254 4 1 0.023853961 0.038079878 0.013026254 ------------------------------------------------------------------- Cartesian Forces: Max 0.047577736 RMS 0.027328367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046679217 RMS 0.026332928 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 0.19799 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 0.19799 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-1.29913985D-02 EMin= 5.17713862D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06575282 RMS(Int)= 0.00063462 Iteration 2 RMS(Cart)= 0.00058180 RMS(Int)= 0.00005232 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005232 ClnCor: largest displacement from symmetrization is 1.21D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 0.02153 0.00000 0.10203 0.10203 3.63582 R2 1.98421 -0.04668 0.00000 -0.11337 -0.11366 1.87055 R3 1.98421 -0.04668 0.00000 -0.11337 -0.11366 1.87055 A1 1.91063 0.00193 0.00000 0.01780 0.01816 1.92880 A2 1.91063 0.00270 0.00000 0.01896 0.01816 1.92880 A3 1.91063 -0.00448 0.00000 -0.02258 -0.02225 1.88839 D1 -2.09440 -0.00127 0.00000 -0.01958 -0.01951 -2.11390 Item Value Threshold Converged? Maximum Force 0.046679 0.000450 NO RMS Force 0.026333 0.000300 NO Maximum Displacement 0.096533 0.001800 NO RMS Displacement 0.065446 0.001200 NO Predicted change in Energy=-6.740782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009462 -0.016388 -0.018017 2 35 0 -0.003476 0.006020 1.905800 3 1 0 0.938867 -0.022553 -0.358574 4 1 0 -0.449902 -0.824359 -0.358574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 Br 1.923991 0.000000 3 H 0.989854 2.452798 0.000000 4 H 0.989854 2.452798 1.603612 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020685 1.481022 -0.000000 2 35 0 -0.020685 -0.442969 0.000000 3 1 0 0.444734 1.827870 0.801806 4 1 0 0.444734 1.827870 -0.801806 --------------------------------------------------------------------- Rotational constants (GHZ): 303.2339067 8.8449497 8.7040307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 100.9973301435 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.48D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198967/Gau-517968.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002350 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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=13818701. 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) = -2650.20880332 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0012 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 0.003708156 -0.006422714 -0.008293023 2 35 0.000057741 -0.000100010 0.002233071 3 1 -0.005132682 0.001385127 0.003029976 4 1 0.001366785 0.005137596 0.003029976 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293023 RMS 0.004119702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005870528 RMS 0.003438980 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= -7.55D-03 DEPred=-6.74D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8313D-01 Trust test= 1.12D+00 RLast= 1.94D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19774 R2 0.00471 0.37942 R3 0.00471 -0.01935 0.37942 A1 -0.00002 0.00064 0.00064 0.16000 A2 0.00100 -0.00152 -0.00152 0.00015 0.16033 A3 -0.00637 0.01274 0.01274 -0.00092 -0.00131 D1 -0.00156 0.00328 0.00328 -0.00023 -0.00028 A3 D1 A3 0.16353 D1 0.00061 0.00376 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05123 0.15998 0.16159 0.19871 0.36170 Eigenvalues --- 0.39877 RFO step: Lambda=-1.06987429D-04 EMin= 5.12267275D-02 Quartic linear search produced a step of 0.10867. Iteration 1 RMS(Cart)= 0.00766307 RMS(Int)= 0.00009917 Iteration 2 RMS(Cart)= 0.00009989 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000495 ClnCor: largest displacement from symmetrization is 5.19D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63582 0.00223 0.01109 -0.00147 0.00961 3.64543 R2 1.87055 -0.00587 -0.01235 -0.00291 -0.01538 1.85517 R3 1.87055 -0.00587 -0.01235 -0.00291 -0.01538 1.85517 A1 1.92880 -0.00086 0.00197 -0.00748 -0.00539 1.92341 A2 1.92880 -0.00070 0.00197 -0.00701 -0.00539 1.92341 A3 1.88839 0.00275 -0.00242 0.02290 0.02061 1.90900 D1 -2.11390 -0.00027 -0.00212 -0.00108 -0.00318 -2.11709 Item Value Threshold Converged? Maximum Force 0.005871 0.000450 NO RMS Force 0.003439 0.000300 NO Maximum Displacement 0.010773 0.001800 NO RMS Displacement 0.007717 0.001200 NO Predicted change in Energy=-1.446767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.012560 -0.021755 -0.023717 2 35 0 -0.003273 0.005670 1.905101 3 1 0 0.936601 -0.020037 -0.355238 4 1 0 -0.450949 -0.821139 -0.355238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 Br 1.929078 0.000000 3 H 0.981713 2.448093 0.000000 4 H 0.981713 2.448093 1.602205 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020223 1.485326 -0.000000 2 35 0 -0.020223 -0.443752 0.000000 3 1 0 0.434804 1.824362 0.801102 4 1 0 0.434804 1.824362 -0.801102 --------------------------------------------------------------------- Rotational constants (GHZ): 306.5832445 8.8118947 8.6699862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 100.8944692376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.48D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198967/Gau-517968.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000550 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=13818701. 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) = -2650.20893760 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0011 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 -0.000107479 0.000186158 -0.000710089 2 35 -0.000012769 0.000022117 0.000919356 3 1 0.000761648 0.000300887 -0.000104633 4 1 -0.000641400 -0.000509163 -0.000104633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919356 RMS 0.000479538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919862 RMS 0.000576969 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= -1.34D-04 DEPred=-1.45D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7619D-02 Trust test= 9.28D-01 RLast= 3.25D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19255 R2 0.00695 0.43255 R3 0.00695 0.03379 0.43255 A1 0.00226 -0.00141 -0.00141 0.15881 A2 0.00322 -0.00412 -0.00412 -0.00101 0.15921 A3 -0.01459 0.02266 0.02266 0.00325 0.00270 D1 -0.00141 0.00398 0.00398 -0.00031 -0.00037 A3 D1 A3 0.14905 D1 0.00094 0.00376 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05016 0.13974 0.16002 0.19698 0.39877 Eigenvalues --- 0.46963 RFO step: Lambda=-9.47865805D-06 EMin= 5.01572399D-02 Quartic linear search produced a step of -0.00491. Iteration 1 RMS(Cart)= 0.00264914 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 ClnCor: largest displacement from symmetrization is 4.93D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64543 0.00092 -0.00005 0.00504 0.00499 3.65042 R2 1.85517 0.00075 0.00008 0.00127 0.00134 1.85651 R3 1.85517 0.00075 0.00008 0.00127 0.00134 1.85651 A1 1.92341 -0.00014 0.00003 0.00001 0.00005 1.92345 A2 1.92341 -0.00006 0.00003 0.00005 0.00005 1.92345 A3 1.90900 0.00055 -0.00010 0.00452 0.00443 1.91343 D1 -2.11709 -0.00014 0.00002 -0.00296 -0.00295 -2.12004 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.003644 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-4.741372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.013180 -0.022829 -0.024402 2 35 0 -0.003505 0.006070 1.907029 3 1 0 0.937994 -0.018782 -0.355847 4 1 0 -0.452731 -0.821718 -0.355847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 Br 1.931720 0.000000 3 H 0.982421 2.451050 0.000000 4 H 0.982421 2.451050 1.605871 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020138 1.487368 0.000000 2 35 0 -0.020138 -0.444352 -0.000000 3 1 0 0.432970 1.826690 0.802936 4 1 0 0.432970 1.826690 -0.802936 --------------------------------------------------------------------- Rotational constants (GHZ): 306.0353546 8.7887156 8.6462295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 100.7642013994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.51D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198967/Gau-517968.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000144 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=13818701. 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) = -2650.20894239 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0011 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 -0.000049692 0.000086070 -0.000158600 2 35 0.000014923 -0.000025847 0.000070552 3 1 0.000027596 -0.000024216 0.000044024 4 1 0.000007174 -0.000036007 0.000044024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158600 RMS 0.000062897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077686 RMS 0.000049014 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= -4.79D-06 DEPred=-4.74D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-03 DXNew= 8.4853D-01 2.2614D-02 Trust test= 1.01D+00 RLast= 7.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17740 R2 0.00557 0.43076 R3 0.00557 0.03200 0.43076 A1 -0.01377 -0.00837 -0.00837 0.16021 A2 0.00053 -0.00347 -0.00347 -0.00172 0.15842 A3 -0.02625 0.01614 0.01614 -0.00588 0.00278 D1 -0.02235 -0.00802 -0.00802 0.00322 -0.00022 A3 D1 A3 0.13676 D1 -0.01348 0.00933 ITU= 1 1 1 0 Eigenvalues --- 0.05329 0.13156 0.16159 0.18653 0.39877 Eigenvalues --- 0.46522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.25014470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95378 0.04622 Iteration 1 RMS(Cart)= 0.00046177 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 2.53D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65042 0.00007 -0.00023 0.00074 0.00051 3.65093 R2 1.85651 0.00001 -0.00006 0.00009 0.00004 1.85654 R3 1.85651 0.00001 -0.00006 0.00009 0.00004 1.85654 A1 1.92345 -0.00002 -0.00000 -0.00073 -0.00074 1.92271 A2 1.92345 -0.00007 -0.00000 -0.00076 -0.00074 1.92271 A3 1.91343 -0.00000 -0.00020 0.00005 -0.00017 1.91326 D1 -2.12004 0.00008 0.00014 0.00137 0.00150 -2.11853 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.123642D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9317 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9824 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9824 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2058 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2058 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 109.6313 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -121.4691 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.013180 -0.022829 -0.024402 2 35 0 -0.003505 0.006070 1.907029 3 1 0 0.937994 -0.018782 -0.355847 4 1 0 -0.452731 -0.821718 -0.355847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 Br 1.931720 0.000000 3 H 0.982421 2.451050 0.000000 4 H 0.982421 2.451050 1.605871 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020138 1.487368 -0.000000 2 35 0 -0.020138 -0.444352 0.000000 3 1 0 0.432970 1.826690 0.802936 4 1 0 0.432970 1.826690 -0.802936 --------------------------------------------------------------------- Rotational constants (GHZ): 306.0353546 8.7887156 8.6462295 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.13078 -62.78264 -56.60636 -56.59699 -56.59684 Alpha occ. eigenvalues -- -19.54165 -8.99981 -6.84176 -6.81246 -6.81193 Alpha occ. eigenvalues -- -2.94917 -2.94153 -2.94109 -2.91798 -2.91797 Alpha occ. eigenvalues -- -1.41014 -1.05330 -0.91236 -0.80485 -0.72501 Alpha occ. eigenvalues -- -0.56387 -0.55343 Alpha virt. eigenvalues -- -0.41084 -0.23379 -0.16947 -0.13140 -0.10139 Alpha virt. eigenvalues -- -0.08262 -0.07097 -0.05205 -0.04590 -0.04299 Alpha virt. eigenvalues -- 0.03247 0.05995 0.08665 0.11944 0.13735 Alpha virt. eigenvalues -- 0.15731 0.19257 0.20745 0.22876 0.23976 Alpha virt. eigenvalues -- 0.26708 0.50492 0.64212 0.65260 0.70811 Alpha virt. eigenvalues -- 0.86333 0.95575 1.07036 1.27213 1.30475 Alpha virt. eigenvalues -- 1.31907 1.38027 1.52522 1.53792 1.56997 Alpha virt. eigenvalues -- 1.57133 1.61986 1.64166 1.68928 1.76844 Alpha virt. eigenvalues -- 1.82719 1.89164 2.04922 2.20865 2.21148 Alpha virt. eigenvalues -- 2.53565 2.60118 4.57885 4.93874 5.40991 Alpha virt. eigenvalues -- 5.89560 5.89770 5.90754 5.91723 5.94013 Alpha virt. eigenvalues -- 6.23588 6.45351 6.47101 6.52211 6.72597 Alpha virt. eigenvalues -- 6.82822 7.25553 7.26466 7.34381 47.59332 Alpha virt. eigenvalues -- 49.48323 289.44084 289.44840 289.563971020.37655 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.559611 0.068922 0.330482 0.330482 2 Br 0.068922 34.447743 -0.009295 -0.009295 3 H 0.330482 -0.009295 0.306320 -0.021293 4 H 0.330482 -0.009295 -0.021293 0.306320 Mulliken charges: 1 1 O -0.289498 2 Br 0.501926 3 H 0.393786 4 H 0.393786 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.498074 2 Br 0.501926 Electronic spatial extent (au): = 155.1084 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7038 Y= 4.2731 Z= -0.0000 Tot= 4.6003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6181 YY= -7.9326 ZZ= -19.7417 XY= 3.8955 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8539 YY= 8.8315 ZZ= -2.9775 XY= 3.8955 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5031 YYY= 12.4585 ZZZ= -0.0000 XYY= 7.1144 XXY= 0.0077 XXZ= 0.0000 XZZ= 1.5639 YZZ= 5.1003 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4734 YYYY= -69.4444 ZZZZ= -22.7690 XXXY= -0.6483 XXXZ= 0.0000 YYYX= 12.3681 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -21.3545 XXZZ= -7.5930 YYZZ= -12.1697 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3901 N-N= 1.007642013994D+02 E-N=-6.521545172700D+03 KE= 2.647168629345D+03 Symmetry A' KE= 2.266301592780D+03 Symmetry A" KE= 3.808670365647D+02 B after Tr= -0.014345 0.024845 -0.045123 Rot= 0.999984 -0.004848 -0.002799 -0.000000 Ang= -0.64 deg. Final structure in terms of initial Z-matrix: O Br,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.93171992 B2=0.98242146 B3=0.98242146 A1=110.20584683 A2=110.20584683 D1=121.12670153 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\Br1H2O1(1+)\BESSELMAN\2 3-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2OBr (+1)\\1,1\O,0.0131804717,-0.0228292467,-0.0244023616\Br,-0.0035045559, 0.0060700689,1.9070293022\H,0.9379940282,-0.0187822187,-0.3558468314\H ,-0.4527311356,-0.8217177664,-0.3558468314\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-2650.2089424\RMSD=6.567e-09\RMSF=6.290e-05\Dipole=0.3496 247,-0.6055677,-1.669345\Quadrupole=-2.7225405,-3.7401535,6.462694,0.8 812788,-1.5415147,2.6699818\PG=CS [SG(Br1O1),X(H2)]\\@ The archive entry for this job was punched. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 23 07:07:06 2024. 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-1704971/198967/Gau-517968.chk" --------- H2OBr(+1) --------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0131804717,-0.0228292467,-0.0244023616 Br,0,-0.0035045559,0.0060700689,1.9070293022 H,0,0.9379940282,-0.0187822187,-0.3558468314 H,0,-0.4527311356,-0.8217177664,-0.3558468314 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9317 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9824 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2058 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2058 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.6313 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -121.4691 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 0.013180 -0.022829 -0.024402 2 35 0 -0.003505 0.006070 1.907029 3 1 0 0.937994 -0.018782 -0.355847 4 1 0 -0.452731 -0.821718 -0.355847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 Br 1.931720 0.000000 3 H 0.982421 2.451050 0.000000 4 H 0.982421 2.451050 1.605871 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020138 1.487368 0.000000 2 35 0 -0.020138 -0.444352 -0.000000 3 1 0 0.432970 1.826690 0.802936 4 1 0 0.432970 1.826690 -0.802936 --------------------------------------------------------------------- Rotational constants (GHZ): 306.0353546 8.7887156 8.6462295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 100.7642013994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.51D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198967/Gau-517968.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=13818701. 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) = -2650.20894239 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 92 NBasis= 92 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 92 NOA= 22 NOB= 22 NVA= 70 NVB= 70 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=13820735. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.28D-14 8.33D-09 XBig12= 2.84D+01 3.55D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.28D-14 8.33D-09 XBig12= 4.31D+00 7.01D-01. 12 vectors produced by pass 2 Test12= 1.28D-14 8.33D-09 XBig12= 4.98D-02 5.26D-02. 12 vectors produced by pass 3 Test12= 1.28D-14 8.33D-09 XBig12= 1.11D-03 6.80D-03. 12 vectors produced by pass 4 Test12= 1.28D-14 8.33D-09 XBig12= 1.55D-06 2.96D-04. 10 vectors produced by pass 5 Test12= 1.28D-14 8.33D-09 XBig12= 1.20D-09 7.06D-06. 4 vectors produced by pass 6 Test12= 1.28D-14 8.33D-09 XBig12= 9.16D-13 1.98D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 74 with 12 vectors. Isotropic polarizability for W= 0.000000 22.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -483.13078 -62.78264 -56.60636 -56.59699 -56.59684 Alpha occ. eigenvalues -- -19.54165 -8.99981 -6.84176 -6.81246 -6.81193 Alpha occ. eigenvalues -- -2.94917 -2.94153 -2.94109 -2.91798 -2.91797 Alpha occ. eigenvalues -- -1.41014 -1.05330 -0.91236 -0.80485 -0.72501 Alpha occ. eigenvalues -- -0.56387 -0.55343 Alpha virt. eigenvalues -- -0.41084 -0.23379 -0.16947 -0.13140 -0.10139 Alpha virt. eigenvalues -- -0.08262 -0.07097 -0.05205 -0.04590 -0.04299 Alpha virt. eigenvalues -- 0.03247 0.05995 0.08665 0.11944 0.13735 Alpha virt. eigenvalues -- 0.15731 0.19257 0.20745 0.22876 0.23976 Alpha virt. eigenvalues -- 0.26708 0.50492 0.64212 0.65260 0.70811 Alpha virt. eigenvalues -- 0.86333 0.95575 1.07036 1.27213 1.30475 Alpha virt. eigenvalues -- 1.31907 1.38027 1.52522 1.53792 1.56997 Alpha virt. eigenvalues -- 1.57133 1.61986 1.64166 1.68928 1.76844 Alpha virt. eigenvalues -- 1.82719 1.89164 2.04922 2.20865 2.21148 Alpha virt. eigenvalues -- 2.53565 2.60118 4.57885 4.93874 5.40991 Alpha virt. eigenvalues -- 5.89560 5.89770 5.90754 5.91723 5.94013 Alpha virt. eigenvalues -- 6.23588 6.45351 6.47101 6.52211 6.72597 Alpha virt. eigenvalues -- 6.82822 7.25553 7.26466 7.34381 47.59332 Alpha virt. eigenvalues -- 49.48323 289.44084 289.44840 289.563971020.37655 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.559611 0.068922 0.330482 0.330482 2 Br 0.068922 34.447743 -0.009295 -0.009295 3 H 0.330482 -0.009295 0.306320 -0.021293 4 H 0.330482 -0.009295 -0.021293 0.306320 Mulliken charges: 1 1 O -0.289498 2 Br 0.501926 3 H 0.393786 4 H 0.393786 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.498074 2 Br 0.501926 APT charges: 1 1 O -0.415343 2 Br 0.612589 3 H 0.401377 4 H 0.401377 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.387411 2 Br 0.612589 Electronic spatial extent (au): = 155.1084 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7037 Y= 4.2731 Z= -0.0000 Tot= 4.6003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6181 YY= -7.9326 ZZ= -19.7417 XY= 3.8955 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8539 YY= 8.8315 ZZ= -2.9775 XY= 3.8955 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5031 YYY= 12.4585 ZZZ= -0.0000 XYY= 7.1144 XXY= 0.0077 XXZ= -0.0000 XZZ= 1.5639 YZZ= 5.1003 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4734 YYYY= -69.4444 ZZZZ= -22.7690 XXXY= -0.6483 XXXZ= -0.0000 YYYX= 12.3681 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -21.3545 XXZZ= -7.5930 YYZZ= -12.1697 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 2.3901 N-N= 1.007642013994D+02 E-N=-6.521545168274D+03 KE= 2.647168627510D+03 Symmetry A' KE= 2.266301591603D+03 Symmetry A" KE= 3.808670359065D+02 Exact polarizability: 18.333 0.968 29.663 0.000 0.000 19.436 Approx polarizability: 25.672 1.048 48.891 0.000 -0.000 27.781 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 --- -25.0049 -14.6037 -13.2638 -0.0188 -0.0159 -0.0141 Low frequencies --- 528.0656 788.4871 949.4366 Diagonal vibrational polarizability: 6.5629732 5.3523044 0.8502106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 528.0656 788.4871 949.4366 Red. masses -- 9.9863 1.1355 1.0664 Frc consts -- 1.6407 0.4159 0.5664 IR Inten -- 13.3366 204.8614 3.6097 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.69 -0.00 0.09 -0.02 0.00 -0.00 0.00 0.06 2 35 -0.00 -0.15 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 3 1 0.27 0.42 -0.04 -0.49 0.50 0.09 -0.09 0.68 -0.16 4 1 0.27 0.42 0.04 -0.49 0.50 -0.09 0.09 -0.68 -0.16 4 5 6 A' A' A" Frequencies -- 1606.3191 3568.5404 3653.4589 Red. masses -- 1.0793 1.0426 1.0888 Frc consts -- 1.6409 7.8222 8.5630 IR Inten -- 99.8283 340.4599 368.2477 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.06 0.00 -0.04 -0.03 0.00 -0.00 -0.00 -0.07 2 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.36 0.45 -0.41 0.30 0.24 0.59 0.33 0.23 0.58 4 1 0.36 0.45 0.41 0.30 0.24 -0.59 -0.33 -0.23 0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 96.92890 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.897166 205.347549 208.731586 X 0.030647 -0.000000 0.999530 Y 0.999530 -0.000000 -0.030647 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.68738 0.42179 0.41495 Rotational constants (GHZ): 306.03535 8.78872 8.64623 Zero-point vibrational energy 66358.7 (Joules/Mol) 15.86011 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 759.77 1134.46 1366.03 2311.13 5134.33 (Kelvin) 5256.51 Zero-point correction= 0.025275 (Hartree/Particle) Thermal correction to Energy= 0.028441 Thermal correction to Enthalpy= 0.029385 Thermal correction to Gibbs Free Energy= 0.000536 Sum of electronic and zero-point Energies= -2650.183668 Sum of electronic and thermal Energies= -2650.180501 Sum of electronic and thermal Enthalpies= -2650.179557 Sum of electronic and thermal Free Energies= -2650.208407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.847 8.307 60.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.625 Rotational 0.889 2.981 20.164 Vibrational 16.070 2.345 0.931 Vibration 1 0.883 1.188 0.592 Q Log10(Q) Ln(Q) Total Bot 0.567025D+00 -0.246398 -0.567352 Total V=0 0.239411D+12 11.379143 26.201446 Vib (Bot) 0.265621D-11 -11.575738 -26.654122 Vib (Bot) 1 0.303403D+00 -0.517980 -1.192694 Vib (V=0) 0.112151D+01 0.049803 0.114676 Vib (V=0) 1 0.108485D+01 0.035371 0.081445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375089D+08 7.574134 17.440088 Rotational 0.569123D+04 3.755206 8.646682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000049703 0.000086088 -0.000158575 2 35 0.000014920 -0.000025842 0.000070555 3 1 0.000027617 -0.000024220 0.000044010 4 1 0.000007166 -0.000036027 0.000044010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158575 RMS 0.000062894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077681 RMS 0.000049014 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 0.16026 R2 0.00387 0.46830 R3 0.00387 -0.00049 0.46830 A1 0.00657 -0.00580 -0.00051 0.04702 A2 0.01644 0.00515 -0.00240 -0.03259 0.09498 A3 -0.00358 0.01667 0.01589 -0.04027 -0.02167 D1 -0.01643 -0.00693 -0.00813 -0.01139 -0.00647 A3 D1 A3 0.11356 D1 -0.00972 0.02465 ITU= 0 Eigenvalues --- 0.03145 0.10887 0.13035 0.16769 0.46890 Eigenvalues --- 0.46981 Angle between quadratic step and forces= 26.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081131 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 1.00D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65042 0.00007 0.00000 0.00088 0.00088 3.65130 R2 1.85651 0.00001 0.00000 0.00007 0.00007 1.85658 R3 1.85651 0.00001 0.00000 0.00007 0.00007 1.85658 A1 1.92345 -0.00002 0.00000 -0.00126 -0.00126 1.92220 A2 1.92345 -0.00007 0.00000 -0.00126 -0.00126 1.92220 A3 1.91343 -0.00000 0.00000 -0.00048 -0.00048 1.91295 D1 -2.12004 0.00008 0.00000 0.00268 0.00268 -2.11735 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001158 0.001800 YES RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-1.963328D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9317 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9824 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9824 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2058 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2058 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 109.6313 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -121.4691 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180988D+01 0.460025D+01 0.153448D+02 x 0.349624D+00 0.888656D+00 0.296424D+01 y -0.605567D+00 -0.153920D+01 -0.513421D+01 z -0.166934D+01 -0.424305D+01 -0.141533D+02 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 0.224774D+02 0.333081D+01 0.370603D+01 aniso 0.109493D+02 0.162251D+01 0.180529D+01 xx 0.191697D+02 0.284065D+01 0.316065D+01 yx 0.461580D+00 0.683991D-01 0.761043D-01 yy 0.186367D+02 0.276167D+01 0.307278D+01 zx -0.581469D+00 -0.861648D-01 -0.958712D-01 zy 0.100713D+01 0.149242D+00 0.166054D+00 zz 0.296259D+02 0.439011D+01 0.488465D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.01406541 0.02436200 0.06177919 35 0.69005047 1.19520248 -3.32905471 1 1.60704809 -0.25116761 0.97452762 1 -1.02104158 1.26616067 0.97452762 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180988D+01 0.460025D+01 0.153448D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.180988D+01 0.460025D+01 0.153448D+02 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 0.224774D+02 0.333081D+01 0.370603D+01 aniso 0.109493D+02 0.162251D+01 0.180529D+01 xx 0.193825D+02 0.287219D+01 0.319574D+01 yx -0.929654D-01 -0.137760D-01 -0.153279D-01 yy 0.192752D+02 0.285628D+01 0.317804D+01 zx -0.159762D+01 -0.236742D+00 -0.263411D+00 zy -0.276715D+01 -0.410049D+00 -0.456242D+00 zz 0.287746D+02 0.426396D+01 0.474430D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\Br1H2O1(1+)\BESSELMAN\2 3-Dec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\H2OBr(+1)\\1,1\O,0.0131804717,-0.0228292467,-0.0244 023616\Br,-0.0035045559,0.0060700689,1.9070293022\H,0.9379940282,-0.01 87822187,-0.3558468314\H,-0.4527311356,-0.8217177664,-0.3558468314\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-2650.2089424\RMSD=2.934e-09\RMSF =6.289e-05\ZeroPoint=0.0252747\Thermal=0.0284411\ETot=-2650.1805013\HT ot=-2650.1795571\GTot=-2650.2084067\Dipole=0.3496243,-0.605567,-1.6693 447\DipoleDeriv=-0.317391,-0.05918,0.1028785,-0.05918,-0.2490558,-0.17 81908,0.020782,-0.0359956,-0.6795827,0.4115038,-0.0176952,-0.0334497,- 0.0176952,0.4319365,0.0579365,-0.0130368,0.0225803,0.994326,0.4867959, 0.0160641,-0.2500919,0.0217219,0.3747074,-0.0642211,-0.08154,-0.038133 7,0.3426284,0.4190913,0.0608111,0.1806631,0.0551534,0.4424119,0.184475 4,0.0737947,0.0515489,0.3426284\Polar=19.1696815,0.4615801,18.6366947, -0.5814686,1.0071331,29.6259141\Quadrupole=-2.7225403,-3.7401533,6.462 6936,0.8812787,-1.5415149,2.6699822\PG=CS [SG(Br1O1),X(H2)]\NImag=0\\0 .56588406,0.18157446,0.35621994,-0.08580085,0.14861142,0.30493407,-0.0 1915611,-0.00796716,-0.00380349,0.01049125,-0.00796716,-0.00995643,0.0 0658783,0.00352236,0.00642398,0.00793350,-0.01374122,-0.13391212,-0.00 497820,0.00862249,0.15996267,-0.41517015,-0.02560405,0.12814168,0.0061 4234,0.00204623,-0.00060339,0.42253973,0.01574043,-0.03132558,-0.02948 354,0.00030867,-0.00004369,0.00306412,0.01702918,0.02955275,0.12967240 ,-0.01504707,-0.08551097,0.01555794,-0.00115783,-0.01302528,-0.1316702 1,0.01314709,0.08905398,-0.13155780,-0.14800324,-0.03853735,0.00252252 ,0.00239857,-0.00235191,-0.01351193,-0.03307828,-0.01356013,0.14254720 ,-0.18934772,-0.31493793,-0.12571572,0.00413614,0.00357613,0.00205461, 0.00652864,0.00181652,0.00305782,0.17868295,0.30954528,-0.05180505,-0. 11982313,-0.08551097,-0.00677626,-0.01405249,-0.01302528,0.00413192,0. 01327233,0.00948227,0.05444939,0.12060329,0.08905398\\0.00004970,-0.00 008609,0.00015858,-0.00001492,0.00002584,-0.00007055,-0.00002762,0.000 02422,-0.00004401,-0.00000717,0.00003603,-0.00004401\\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 25.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 23 07:07:31 2024.