Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/370465/Gau-298198.inp" -scrdir="/scratch/webmo-1704971/370465/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 298199. 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-Mar-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- H2OBr(+1) protonated hypobromous acid ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 Variables: B1 1.05 B2 1.05 B3 1.87 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) 1.87 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 35 0 -0.881526 -1.526849 -0.623333 --------------------------------------------------------------------- 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 Br 1.870000 2.430720 2.430720 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 1 0 0.472976 1.788889 0.857321 3 1 0 0.472976 1.788889 -0.857321 4 35 0 -0.021999 -0.431111 -0.000000 --------------------------------------------------------------------- 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=23922795. 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 0.308032 0.308032 0.042326 2 H 0.308032 0.303633 -0.018986 -0.013373 3 H 0.308032 -0.018986 0.303633 -0.013373 4 Br 0.042326 -0.013373 -0.013373 34.487168 Mulliken charges: 1 1 O -0.338638 2 H 0.420694 3 H 0.420694 4 Br 0.497251 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.502749 4 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 0.051153758 0.013970135 0.036171169 2 1 0.002744952 0.001518002 -0.046679040 3 1 -0.043094437 0.001518002 0.018147646 4 35 -0.010804273 -0.017006138 -0.007639774 ------------------------------------------------------------------- Cartesian Forces: Max 0.051153758 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 0.026347038 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 0.19799 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 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.19799 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-1.29988599D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06584252 RMS(Int)= 0.00066186 Iteration 2 RMS(Cart)= 0.00059340 RMS(Int)= 0.00010278 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00010278 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.04668 0.00000 -0.11336 -0.11336 1.87085 R2 1.98421 -0.04668 0.00000 -0.11336 -0.11336 1.87085 R3 3.53379 0.02153 0.00000 0.10202 0.10202 3.63581 A1 1.91063 -0.00360 0.00000 -0.02128 -0.02146 1.88917 A2 1.91063 0.00353 0.00000 0.02018 0.02009 1.93072 A3 1.91063 0.00353 0.00000 0.02018 0.02009 1.93072 D1 -2.09440 0.00009 0.00000 0.00134 0.00120 -2.09320 Item Value Threshold Converged? Maximum Force 0.046679 0.000450 NO RMS Force 0.026347 0.000300 NO Maximum Displacement 0.085464 0.001800 NO RMS Displacement 0.065560 0.001200 NO Predicted change in Energy=-6.742345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.021540 0.002684 0.015231 2 1 0 0.032111 0.011375 1.005147 3 1 0 0.958365 0.011375 -0.304774 4 35 0 -0.903594 -1.552283 -0.638937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.990011 0.000000 3 H 0.990011 1.604319 0.000000 4 Br 1.923989 2.454299 2.454299 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 -0.020612 1.480939 0.000000 2 1 0 0.443155 1.829623 0.802160 3 1 0 0.443155 1.829623 -0.802160 4 35 0 -0.020612 -0.443050 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 303.5204527 8.8432496 8.7018058 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 100.9866652588 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= 2.49D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/370465/Gau-298199.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002474 Ang= -0.28 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=23922795. 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) = -2650.20879955 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.008916628 0.002676187 0.006305008 2 1 -0.001768848 -0.000420529 -0.006020182 3 1 -0.006265498 -0.000420529 0.000339042 4 35 -0.000882283 -0.001835129 -0.000623868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008916628 RMS 0.004183830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006042388 RMS 0.003477703 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= -7.54D-03 DEPred=-6.74D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D-01 5.8002D-01 Trust test= 1.12D+00 RLast= 1.93D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.37900 R2 -0.01976 0.37900 R3 0.00442 0.00442 0.19811 A1 0.00695 0.00695 -0.00370 0.16167 A2 -0.00524 -0.00524 0.00286 -0.00139 0.16115 A3 -0.00524 -0.00524 0.00286 -0.00139 0.00115 D1 -0.00290 -0.00290 0.00139 -0.00039 0.00034 A3 D1 A3 0.16115 D1 0.00034 0.00236 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04850 0.16000 0.16196 0.19889 0.36055 Eigenvalues --- 0.39877 RFO step: Lambda=-1.11319672D-04 EMin= 4.85043597D-02 Quartic linear search produced a step of 0.11043. Iteration 1 RMS(Cart)= 0.00781295 RMS(Int)= 0.00009424 Iteration 2 RMS(Cart)= 0.00009728 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000672 ClnCor: largest displacement from symmetrization is 6.66D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87085 -0.00604 -0.01252 -0.00321 -0.01573 1.85512 R2 1.87085 -0.00604 -0.01252 -0.00321 -0.01573 1.85512 R3 3.63581 0.00212 0.01127 -0.00229 0.00897 3.64479 A1 1.88917 0.00188 -0.00237 0.02234 0.01996 1.90913 A2 1.93072 -0.00124 0.00222 -0.00837 -0.00616 1.92456 A3 1.93072 -0.00124 0.00222 -0.00837 -0.00616 1.92456 D1 -2.09320 -0.00074 0.00013 -0.01706 -0.01694 -2.11014 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.003478 0.000300 NO Maximum Displacement 0.012509 0.001800 NO RMS Displacement 0.007810 0.001200 NO Predicted change in Energy=-1.486636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.028159 0.004285 0.019912 2 1 0 0.028871 0.010230 1.001578 3 1 0 0.953921 0.010230 -0.306639 4 35 0 -0.902528 -1.551594 -0.638184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.981685 0.000000 3 H 0.981685 1.602232 0.000000 4 Br 1.928738 2.448595 2.448595 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 -0.020185 1.485014 0.000000 2 1 0 0.433971 1.825103 0.801116 3 1 0 0.433971 1.825103 -0.801116 4 35 0 -0.020185 -0.443723 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 306.8375197 8.8139139 8.6717243 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 100.9051746461 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-1704971/370465/Gau-298199.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000491 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=23922795. 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) = -2650.20893694 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000216616 0.000861827 0.000153170 2 1 -0.000365282 -0.000037123 0.000764038 3 1 0.000598581 -0.000037123 -0.000599071 4 35 -0.000449915 -0.000787580 -0.000318138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861827 RMS 0.000514310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961185 RMS 0.000581827 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= -1.37D-04 DEPred=-1.49D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 8.4853D-01 1.0969D-01 Trust test= 9.24D-01 RLast= 3.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43399 R2 0.03522 0.43399 R3 0.00794 0.00794 0.19293 A1 0.03658 0.03658 -0.01572 0.13848 A2 0.00180 0.00180 0.00304 0.00244 0.16188 A3 0.00180 0.00180 0.00304 0.00244 0.00188 D1 0.01197 0.01197 -0.00168 -0.00310 0.00213 A3 D1 A3 0.16188 D1 0.00213 0.00335 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04667 0.14546 0.16000 0.19660 0.39877 Eigenvalues --- 0.47218 RFO step: Lambda=-9.89445839D-06 EMin= 4.66665692D-02 Quartic linear search produced a step of -0.00589. Iteration 1 RMS(Cart)= 0.00245990 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 9.45D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85512 0.00076 0.00009 0.00123 0.00132 1.85644 R2 1.85512 0.00076 0.00009 0.00123 0.00132 1.85644 R3 3.64479 0.00096 -0.00005 0.00526 0.00521 3.65000 A1 1.90913 0.00038 -0.00012 0.00446 0.00434 1.91347 A2 1.92456 -0.00021 0.00004 -0.00071 -0.00067 1.92389 A3 1.92456 -0.00021 0.00004 -0.00071 -0.00067 1.92389 D1 -2.11014 -0.00020 0.00010 -0.00465 -0.00455 -2.11469 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.002810 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy=-4.947425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.029230 0.004581 0.020669 2 1 0 0.027808 0.010703 1.003032 3 1 0 0.954937 0.010703 -0.308126 4 35 0 -0.903553 -1.552835 -0.638908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.982383 0.000000 3 H 0.982383 1.605834 0.000000 4 Br 1.931494 2.451133 2.451133 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 -0.020123 1.487175 -0.000000 2 1 0 0.432643 1.826887 0.802917 3 1 0 0.432643 1.826887 -0.802917 4 35 0 -0.020123 -0.444319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 306.1485001 8.7903434 8.6477324 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 100.7729897968 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-1704971/370465/Gau-298199.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000106 Ang= -0.01 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=23922795. 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) = -2650.20894222 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000010782 0.000264222 0.000007624 2 1 -0.000015394 -0.000073513 0.000040348 3 1 0.000032910 -0.000073513 -0.000027963 4 35 -0.000028298 -0.000117196 -0.000020010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264222 RMS 0.000091041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115204 RMS 0.000082717 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= -5.28D-06 DEPred=-4.95D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-03 DXNew= 8.4853D-01 2.5293D-02 Trust test= 1.07D+00 RLast= 8.43D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43046 R2 0.03169 0.43046 R3 0.00382 0.00382 0.17398 A1 0.01646 0.01646 -0.04031 0.10040 A2 0.00030 0.00030 0.00356 0.00535 0.16445 A3 0.00030 0.00030 0.00356 0.00535 0.00445 D1 -0.00493 -0.00493 -0.02403 -0.01653 0.00805 A3 D1 A3 0.16445 D1 0.00805 0.01344 ITU= 1 1 1 0 Eigenvalues --- 0.05316 0.12171 0.16000 0.18935 0.39877 Eigenvalues --- 0.46340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.66678430D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98880 0.01120 Iteration 1 RMS(Cart)= 0.00065390 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.33D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85644 0.00004 -0.00001 0.00011 0.00010 1.85653 R2 1.85644 0.00004 -0.00001 0.00011 0.00010 1.85653 R3 3.65000 0.00012 -0.00006 0.00096 0.00090 3.65089 A1 1.91347 0.00005 -0.00005 -0.00002 -0.00007 1.91341 A2 1.92389 -0.00011 0.00001 -0.00111 -0.00111 1.92279 A3 1.92389 -0.00011 0.00001 -0.00111 -0.00111 1.92279 D1 -2.11469 0.00008 0.00005 0.00147 0.00152 -2.11316 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-2.329607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9824 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9824 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9315 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.6339 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2309 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.2309 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -121.1626 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.029230 0.004581 0.020669 2 1 0 0.027808 0.010703 1.003032 3 1 0 0.954937 0.010703 -0.308126 4 35 0 -0.903553 -1.552835 -0.638908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.982383 0.000000 3 H 0.982383 1.605834 0.000000 4 Br 1.931494 2.451133 2.451133 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 -0.020123 1.487175 0.000000 2 1 0 0.432643 1.826887 0.802917 3 1 0 0.432643 1.826887 -0.802917 4 35 0 -0.020123 -0.444319 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 306.1485001 8.7903434 8.6477324 ********************************************************************** 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 -- -483.13077 -62.78263 -56.60635 -56.59698 -56.59683 Alpha occ. eigenvalues -- -19.54164 -8.99981 -6.84175 -6.81245 -6.81192 Alpha occ. eigenvalues -- -2.94916 -2.94153 -2.94109 -2.91797 -2.91797 Alpha occ. eigenvalues -- -1.41016 -1.05332 -0.91238 -0.80489 -0.72500 Alpha occ. eigenvalues -- -0.56387 -0.55341 Alpha virt. eigenvalues -- -0.41079 -0.23377 -0.16946 -0.13140 -0.10140 Alpha virt. eigenvalues -- -0.08261 -0.07098 -0.05206 -0.04589 -0.04299 Alpha virt. eigenvalues -- 0.03246 0.05996 0.08665 0.11945 0.13741 Alpha virt. eigenvalues -- 0.15735 0.19261 0.20746 0.22879 0.23976 Alpha virt. eigenvalues -- 0.26707 0.50495 0.64209 0.65262 0.70808 Alpha virt. eigenvalues -- 0.86330 0.95585 1.07037 1.27216 1.30478 Alpha virt. eigenvalues -- 1.31914 1.38028 1.52520 1.53795 1.56996 Alpha virt. eigenvalues -- 1.57134 1.61970 1.64169 1.68948 1.76844 Alpha virt. eigenvalues -- 1.82721 1.89169 2.04922 2.20873 2.21144 Alpha virt. eigenvalues -- 2.53569 2.60115 4.57879 4.93871 5.41008 Alpha virt. eigenvalues -- 5.89561 5.89769 5.90754 5.91725 5.94027 Alpha virt. eigenvalues -- 6.23582 6.45360 6.47103 6.52207 6.72590 Alpha virt. eigenvalues -- 6.82840 7.25554 7.26468 7.34388 47.59335 Alpha virt. eigenvalues -- 49.48328 289.44085 289.44842 289.563971020.37659 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.559811 0.330475 0.330475 0.068836 2 H 0.330475 0.306337 -0.021293 -0.009297 3 H 0.330475 -0.021293 0.306337 -0.009297 4 Br 0.068836 -0.009297 -0.009297 34.447718 Mulliken charges: 1 1 O -0.289597 2 H 0.393778 3 H 0.393778 4 Br 0.502040 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.497960 4 Br 0.502040 Electronic spatial extent (au): = 155.0894 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7026 Y= 4.2743 Z= 0.0000 Tot= 4.6009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6195 YY= -7.9290 ZZ= -19.7415 XY= 3.8934 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8562 YY= 8.8344 ZZ= -2.9782 XY= 3.8934 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5022 YYY= 12.4714 ZZZ= -0.0000 XYY= 7.1111 XXY= 0.0056 XXZ= -0.0000 XZZ= 1.5627 YZZ= 5.1013 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4728 YYYY= -69.3983 ZZZZ= -22.7685 XXXY= -0.6487 XXXZ= -0.0000 YYYX= 12.3648 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -21.3556 XXZZ= -7.5939 YYZZ= -12.1641 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3886 N-N= 1.007729897968D+02 E-N=-6.521563018617D+03 KE= 2.647168890249D+03 Symmetry A' KE= 2.266301811836D+03 Symmetry A" KE= 3.808670784130D+02 B after Tr= 0.001788 0.053243 0.001265 Rot= 0.999984 0.003255 -0.000000 -0.004603 Ang= 0.65 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Br,1,B3,2,A2,3,D1,0 Variables: B1=0.98238345 B2=0.98238345 B3=1.93149435 A1=109.63390372 A2=110.23087701 D1=121.51807575 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\Br1H2O1(1+)\ANZOVINO\25 -Mar-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2OBr(+1) protonated hyp obromous acid\\1,1\O,0.0292300329,0.0045811225,0.0206687545\H,0.027808 3371,0.0107027211,1.0030321004\H,0.954937179,0.0107027211,-0.308126081 8\Br,-0.9035525092,-1.5528351711,-0.6389081064\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-2650.2089422\RMSD=4.130e-09\RMSF=9.104e-05\Dipole=1. 2531249,0.9597478,0.8860931\Quadrupole=0.7472888,-0.013823,-0.7334657, 4.9628816,2.0941031,3.5092872\PG=CS [SG(Br1O1),X(H2)]\\@ The archive entry for this job was punched. A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 1 minutes 57.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 25 15:26:27 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/370465/Gau-298199.chk" ------------------------------------- H2OBr(+1) protonated hypobromous acid ------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0292300329,0.0045811225,0.0206687545 H,0,0.0278083371,0.0107027211,1.0030321004 H,0,0.954937179,0.0107027211,-0.3081260818 Br,0,-0.9035525092,-1.5528351711,-0.6389081064 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9824 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9824 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9315 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6339 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2309 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.2309 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -121.1626 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 0.029230 0.004581 0.020669 2 1 0 0.027808 0.010703 1.003032 3 1 0 0.954937 0.010703 -0.308126 4 35 0 -0.903553 -1.552835 -0.638908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.982383 0.000000 3 H 0.982383 1.605834 0.000000 4 Br 1.931494 2.451133 2.451133 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 -0.020123 1.487175 -0.000000 2 1 0 0.432643 1.826887 0.802917 3 1 0 0.432643 1.826887 -0.802917 4 35 0 -0.020123 -0.444319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 306.1485001 8.7903434 8.6477324 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 100.7729897968 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-1704971/370465/Gau-298199.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=23922795. 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) = -2650.20894222 A.U. after 1 cycles NFock= 1 Conv=0.18D-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=23870587. 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= 1.10D-03 6.77D-03. 12 vectors produced by pass 4 Test12= 1.28D-14 8.33D-09 XBig12= 1.54D-06 2.95D-04. 8 vectors produced by pass 5 Test12= 1.28D-14 8.33D-09 XBig12= 1.20D-09 7.07D-06. 4 vectors produced by pass 6 Test12= 1.28D-14 8.33D-09 XBig12= 9.75D-13 2.23D-07. 1 vectors produced by pass 7 Test12= 1.28D-14 8.33D-09 XBig12= 1.51D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 73 with 12 vectors. Isotropic polarizability for W= 0.000000 22.47 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 -- -483.13077 -62.78263 -56.60635 -56.59698 -56.59683 Alpha occ. eigenvalues -- -19.54164 -8.99981 -6.84175 -6.81245 -6.81192 Alpha occ. eigenvalues -- -2.94916 -2.94153 -2.94109 -2.91797 -2.91797 Alpha occ. eigenvalues -- -1.41016 -1.05332 -0.91238 -0.80489 -0.72500 Alpha occ. eigenvalues -- -0.56387 -0.55341 Alpha virt. eigenvalues -- -0.41079 -0.23377 -0.16946 -0.13140 -0.10140 Alpha virt. eigenvalues -- -0.08261 -0.07098 -0.05206 -0.04589 -0.04299 Alpha virt. eigenvalues -- 0.03246 0.05996 0.08665 0.11945 0.13741 Alpha virt. eigenvalues -- 0.15735 0.19261 0.20746 0.22879 0.23976 Alpha virt. eigenvalues -- 0.26707 0.50495 0.64209 0.65262 0.70808 Alpha virt. eigenvalues -- 0.86330 0.95585 1.07037 1.27216 1.30478 Alpha virt. eigenvalues -- 1.31914 1.38028 1.52520 1.53795 1.56996 Alpha virt. eigenvalues -- 1.57134 1.61970 1.64169 1.68948 1.76844 Alpha virt. eigenvalues -- 1.82721 1.89169 2.04922 2.20873 2.21144 Alpha virt. eigenvalues -- 2.53569 2.60115 4.57879 4.93871 5.41008 Alpha virt. eigenvalues -- 5.89561 5.89769 5.90754 5.91725 5.94027 Alpha virt. eigenvalues -- 6.23582 6.45360 6.47103 6.52207 6.72590 Alpha virt. eigenvalues -- 6.82840 7.25554 7.26468 7.34388 47.59335 Alpha virt. eigenvalues -- 49.48328 289.44085 289.44842 289.563971020.37659 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.559811 0.330475 0.330475 0.068836 2 H 0.330475 0.306337 -0.021293 -0.009297 3 H 0.330475 -0.021293 0.306337 -0.009297 4 Br 0.068836 -0.009297 -0.009297 34.447718 Mulliken charges: 1 1 O -0.289597 2 H 0.393778 3 H 0.393778 4 Br 0.502040 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.497960 4 Br 0.502040 APT charges: 1 1 O -0.415474 2 H 0.401398 3 H 0.401398 4 Br 0.612677 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.387323 4 Br 0.612677 Electronic spatial extent (au): = 155.0894 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7026 Y= 4.2743 Z= -0.0000 Tot= 4.6009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6195 YY= -7.9290 ZZ= -19.7415 XY= 3.8934 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8562 YY= 8.8344 ZZ= -2.9782 XY= 3.8934 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5022 YYY= 12.4714 ZZZ= -0.0000 XYY= 7.1111 XXY= 0.0056 XXZ= -0.0000 XZZ= 1.5627 YZZ= 5.1013 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.4728 YYYY= -69.3983 ZZZZ= -22.7685 XXXY= -0.6487 XXXZ= 0.0000 YYYX= 12.3648 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -21.3556 XXZZ= -7.5939 YYZZ= -12.1641 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.3886 N-N= 1.007729897968D+02 E-N=-6.521563015922D+03 KE= 2.647168889176D+03 Symmetry A' KE= 2.266301811158D+03 Symmetry A" KE= 3.808670780184D+02 Exact polarizability: 18.332 0.967 29.658 -0.000 -0.000 19.435 Approx polarizability: 25.669 1.048 48.874 -0.000 -0.000 27.779 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 --- -33.9676 -15.3366 -14.8261 -0.0091 0.0079 0.0131 Low frequencies --- 528.2852 787.6884 949.2073 Diagonal vibrational polarizability: 6.5868357 5.3523389 0.8510042 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 -- 528.2852 787.6883 949.2073 Red. masses -- 9.9837 1.1355 1.0665 Frc consts -- 1.6417 0.4151 0.5661 IR Inten -- 13.3994 204.9037 3.6354 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 1 0.27 0.42 -0.04 -0.49 0.50 0.09 -0.09 0.68 -0.16 3 1 0.27 0.42 0.04 -0.49 0.50 -0.09 0.09 -0.68 -0.16 4 35 -0.00 -0.15 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 4 5 6 A' A' A" Frequencies -- 1606.3510 3568.9917 3653.9115 Red. masses -- 1.0794 1.0426 1.0889 Frc consts -- 1.6410 7.8242 8.5652 IR Inten -- 99.7437 340.5469 368.3265 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 1 0.36 0.45 -0.41 0.30 0.24 0.59 0.33 0.23 0.58 3 1 0.36 0.45 0.41 0.30 0.24 -0.59 -0.33 -0.23 0.58 4 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 96.92890 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.894986 205.309521 208.695312 X 0.030632 -0.000000 0.999531 Y 0.999531 0.000000 -0.030632 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.69281 0.42187 0.41503 Rotational constants (GHZ): 306.14850 8.79034 8.64773 Zero-point vibrational energy 66359.5 (Joules/Mol) 15.86029 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 760.08 1133.31 1365.70 2311.18 5134.98 (Kelvin) 5257.16 Zero-point correction= 0.025275 (Hartree/Particle) Thermal correction to Energy= 0.028442 Thermal correction to Enthalpy= 0.029386 Thermal correction to Gibbs Free Energy= 0.000536 Sum of electronic and zero-point Energies= -2650.183667 Sum of electronic and thermal Energies= -2650.180501 Sum of electronic and thermal Enthalpies= -2650.179557 Sum of electronic and thermal Free Energies= -2650.208406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.847 8.308 60.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.625 Rotational 0.889 2.981 20.163 Vibrational 16.070 2.346 0.931 Vibration 1 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.566649D+00 -0.246686 -0.568015 Total V=0 0.239326D+12 11.378989 26.201091 Vib (Bot) 0.265542D-11 -11.575867 -26.654420 Vib (Bot) 1 0.303215D+00 -0.518249 -1.193313 Vib (V=0) 0.112152D+01 0.049807 0.114686 Vib (V=0) 1 0.108476D+01 0.035332 0.081355 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375089D+08 7.574134 17.440088 Rotational 0.568916D+04 3.755048 8.646317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000010764 0.000264215 0.000007611 2 1 -0.000015390 -0.000073511 0.000040364 3 1 0.000032925 -0.000073511 -0.000027964 4 35 -0.000028299 -0.000117194 -0.000020010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264215 RMS 0.000091040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115202 RMS 0.000082717 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 0.46842 R2 -0.00048 0.46842 R3 0.00387 0.00387 0.16040 A1 0.00851 0.00851 -0.00906 0.05392 A2 -0.00379 0.00300 0.01856 -0.03895 0.09623 A3 0.00300 -0.00379 0.01856 -0.03895 -0.01479 D1 -0.01013 -0.01013 -0.01293 -0.01650 -0.00453 A3 D1 A3 0.09623 D1 -0.00453 0.02654 ITU= 0 Eigenvalues --- 0.03419 0.11090 0.11186 0.17529 0.46889 Eigenvalues --- 0.46903 Angle between quadratic step and forces= 33.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00106716 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 2.86D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85644 0.00004 0.00000 0.00014 0.00014 1.85658 R2 1.85644 0.00004 0.00000 0.00014 0.00014 1.85658 R3 3.65000 0.00012 0.00000 0.00131 0.00131 3.65130 A1 1.91347 0.00005 0.00000 -0.00052 -0.00052 1.91295 A2 1.92389 -0.00011 0.00000 -0.00170 -0.00170 1.92219 A3 1.92389 -0.00011 0.00000 -0.00170 -0.00170 1.92219 D1 -2.11469 0.00008 0.00000 0.00287 0.00286 -2.11182 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-3.646980D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9825 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9825 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9322 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.6039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.1336 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.1336 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -120.9984 -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 0.181014D+01 0.460091D+01 0.153470D+02 x 0.125312D+01 0.318512D+01 0.106244D+02 y 0.959748D+00 0.243944D+01 0.813708D+01 z 0.886093D+00 0.225222D+01 0.751261D+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 0.224748D+02 0.333043D+01 0.370560D+01 aniso 0.109452D+02 0.162192D+01 0.180462D+01 xx 0.219561D+02 0.325355D+01 0.362006D+01 yx 0.464738D+01 0.688670D+00 0.766249D+00 yy 0.247729D+02 0.367096D+01 0.408450D+01 zx 0.178258D+01 0.264150D+00 0.293907D+00 zy 0.328619D+01 0.486963D+00 0.541820D+00 zz 0.206956D+02 0.306677D+01 0.341224D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00829164 -0.02729745 0.06194911 1 -1.28153076 -1.00152607 0.97496068 1 1.62206106 -0.11955527 0.97496068 35 0.40086069 -1.31969881 -3.32892897 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.181014D+01 0.460091D+01 0.153470D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.181014D+01 0.460091D+01 0.153470D+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 0.224748D+02 0.333043D+01 0.370560D+01 aniso 0.109452D+02 0.162192D+01 0.180462D+01 xx 0.194168D+02 0.287727D+01 0.320139D+01 yx 0.604127D-01 0.895224D-02 0.996071D-02 yy 0.192362D+02 0.285051D+01 0.317162D+01 zx -0.927525D+00 -0.137445D+00 -0.152928D+00 zy 0.305356D+01 0.452492D+00 0.503465D+00 zz 0.287715D+02 0.426350D+01 0.474379D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\Br1H2O1(1+)\ANZOVINO\25 -Mar-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\H2OBr(+1) protonated hypobromous acid\\1,1\O,0.02923 00329,0.0045811225,0.0206687545\H,0.0278083371,0.0107027211,1.00303210 04\H,0.954937179,0.0107027211,-0.3081260818\Br,-0.9035525092,-1.552835 1711,-0.6389081064\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2650.20894 22\RMSD=1.766e-09\RMSF=9.104e-05\ZeroPoint=0.025275\Thermal=0.0284415\ ETot=-2650.1805007\HTot=-2650.1795565\GTot=-2650.2084059\Dipole=1.2531 245,0.9597481,0.8860928\DipoleDeriv=-0.4415586,-0.2795365,-0.0636124,- 0.1455075,-0.4082848,-0.1028894,-0.0636124,-0.1976621,-0.3965778,0.308 2957,-0.0844898,-0.0366054,-0.0617623,0.3208787,0.0204084,0.0598486,0. 1593484,0.575021,0.5526895,0.1220719,-0.0265576,-0.0013462,0.3208787,- 0.0650329,-0.1230117,-0.1327739,0.3306272,0.5805734,0.2419544,0.126775 5,0.2086161,0.7665274,0.1475138,0.1267755,0.1710876,0.4909295\Polar=21 .9560552,4.6473759,24.7728934,1.7825756,3.286191,20.6955838\Quadrupole =0.747289,-0.0138235,-0.7334655,4.9628814,2.0941031,3.5092871\PG=CS [S G(Br1O1),X(H2)]\NImag=0\\0.51103219,0.06762252,0.12533945,-0.11306306, 0.04781634,0.59097985,-0.05336162,-0.01551701,-0.02004628,0.04863667,- 0.01567286,-0.01905042,0.01435421,0.01503076,0.02422813,0.01864368,-0. 00619221,-0.45968530,-0.01133238,0.00395115,0.46835830,-0.41497902,-0. 01101041,0.14649474,0.00518776,0.00435542,-0.00342543,0.41459971,0.008 30899,-0.01905042,-0.01956125,0.00079974,0.00059809,0.00433688,0.00873 543,0.02422813,0.10780478,-0.01256551,-0.09806790,0.04070713,-0.000691 63,-0.00799331,-0.14071986,0.01285409,0.10239525,-0.04269155,-0.041095 10,-0.01338540,-0.00046281,-0.00371332,-0.00388587,-0.00480846,-0.0178 4416,-0.00779205,0.04796282,-0.06025865,-0.08723861,-0.04260930,-0.000 31348,-0.00577580,-0.00209581,-0.00208045,-0.00577581,0.00040305,0.062 65258,0.09879022,-0.01338540,-0.02905862,-0.03322665,-0.00932847,-0.01 761373,-0.00067969,-0.00234946,0.00237029,0.00366596,0.02506332,0.0443 0207,0.03024038\\-0.00001076,-0.00026422,-0.00000761,0.00001539,0.0000 7351,-0.00004036,-0.00003293,0.00007351,0.00002796,0.00002830,0.000117 19,0.00002001\\\@ The archive entry for this job was punched. A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 1 minutes 15.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 25 15:26:32 2026.