Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395353/Gau-3670841.inp" -scrdir="/scratch/webmo-1704971/395353/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3670842. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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) chloride water dimer Cs --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Br 2 B3 1 A2 3 D1 0 Variables: B1 0.992 B2 0.96227 B3 2.15359 A1 101.23174 A2 165.44658 D1 0. Add virtual bond connecting atoms Br4 and H2 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.992 estimate D2E/DX2 ! ! R2 R(1,3) 0.9623 estimate D2E/DX2 ! ! R3 R(2,4) 2.1536 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.2317 estimate D2E/DX2 ! ! A2 L(1,2,4,3,-1) 165.4466 estimate D2E/DX2 ! ! A3 L(1,2,4,3,-2) 180.0 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 0.992000 3 1 0 0.943839 0.000000 -0.187429 4 35 0 0.541160 0.000000 3.076492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992000 0.000000 3 H 0.962269 1.510590 0.000000 4 Br 3.123725 2.153593 3.288667 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017560 2.450807 0.000000 2 1 0 0.189416 1.473807 0.000000 3 1 0 -0.944478 2.471889 0.000000 4 35 0 0.017560 -0.672918 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 549.1877251 3.6312658 3.6074133 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 70.6828817239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 70.6805066761 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.02D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=23922859. 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) = -2650.71352653 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0011 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.54400 -62.19884 -56.01616 -56.01592 -56.01588 Alpha occ. eigenvalues -- -18.94320 -8.41752 -6.24101 -6.24001 -6.23985 Alpha occ. eigenvalues -- -2.35263 -2.35230 -2.35216 -2.35137 -2.35136 Alpha occ. eigenvalues -- -0.82902 -0.49543 -0.34188 -0.22459 -0.13974 Alpha occ. eigenvalues -- -0.06036 -0.05491 -0.05361 Alpha virt. eigenvalues -- 0.16021 0.17850 0.19284 0.19342 0.24804 Alpha virt. eigenvalues -- 0.29231 0.31516 0.32357 0.36208 0.39640 Alpha virt. eigenvalues -- 0.54401 0.54883 0.55347 0.55894 0.59314 Alpha virt. eigenvalues -- 0.60787 0.60935 0.62907 0.68336 0.75842 Alpha virt. eigenvalues -- 0.92353 1.12451 1.14497 1.17470 1.31751 Alpha virt. eigenvalues -- 1.34167 1.44790 1.53210 1.86057 1.86768 Alpha virt. eigenvalues -- 1.89628 2.03742 2.05221 2.05518 2.09535 Alpha virt. eigenvalues -- 2.21031 2.21343 2.21698 2.24345 2.28324 Alpha virt. eigenvalues -- 2.32390 2.56151 2.61447 2.76345 3.01620 Alpha virt. eigenvalues -- 3.17120 5.11454 5.56388 5.96091 6.43620 Alpha virt. eigenvalues -- 6.43768 6.44911 6.45680 6.52685 6.82254 Alpha virt. eigenvalues -- 6.95934 6.97111 7.07193 7.10984 7.31712 Alpha virt. eigenvalues -- 7.79538 7.79747 7.86504 48.10561 50.04427 Alpha virt. eigenvalues -- 290.01455 290.01663 290.067881020.87645 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.168031 0.285395 0.271814 -0.105577 2 H 0.285395 0.302374 -0.019609 0.096002 3 H 0.271814 -0.019609 0.505464 0.012222 4 Br -0.105577 0.096002 0.012222 35.943636 Mulliken charges: 1 1 O -0.619663 2 H 0.335838 3 H 0.230109 4 Br -0.946283 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.053717 4 Br -0.946283 Electronic spatial extent (au): = 337.9859 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3227 Y= 0.0375 Z= -0.0000 Tot= 1.3233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1429 YY= -42.5129 ZZ= -31.7183 XY= -3.7382 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3151 YY= -8.0549 ZZ= 2.7397 XY= -3.7382 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7328 YYY= -35.2308 ZZZ= -0.0000 XYY= -10.7393 XXY= 2.6342 XXZ= -0.0000 XZZ= -0.1143 YZZ= -3.7253 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.7910 YYYY= -453.9744 ZZZZ= -51.7115 XXXY= -1.0049 XXXZ= -0.0000 YYYX= -25.6338 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7749 XXZZ= -17.3798 YYZZ= -75.3260 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.8294 N-N= 7.068050667613D+01 E-N=-6.487773608282D+03 KE= 2.647713949998D+03 Symmetry A' KE= 2.267486499397D+03 Symmetry A" KE= 3.802274506006D+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 -0.000678872 -0.000000000 -0.004917007 2 1 -0.001025521 -0.000000000 -0.002647393 3 1 0.000057174 -0.000000000 -0.000135312 4 35 0.001647219 0.000000000 0.007699712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699712 RMS 0.002809488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007866547 RMS 0.003859735 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 0.49123 R2 0.00000 0.54988 R3 0.00000 0.00000 0.04583 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00230 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.04583 0.16000 0.49123 Eigenvalues --- 0.54988 RFO step: Lambda=-1.81746019D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.15173012 RMS(Int)= 0.03288075 Iteration 2 RMS(Cart)= 0.04926097 RMS(Int)= 0.00146487 Iteration 3 RMS(Cart)= 0.00170554 RMS(Int)= 0.00000013 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.69D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87461 0.00505 0.00000 0.00820 0.00820 1.88280 R2 1.81842 0.00008 0.00000 0.00012 0.00012 1.81854 R3 4.06970 0.00787 0.00000 0.13205 0.13205 4.20175 A1 1.76683 0.00022 0.00000 0.00109 0.00109 1.76792 A2 2.88759 0.00139 0.00000 0.26925 0.26925 3.15684 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007867 0.000450 NO RMS Force 0.003860 0.000300 NO Maximum Displacement 0.274156 0.001800 NO RMS Displacement 0.193901 0.001200 NO Predicted change in Energy=-9.540943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015461 -0.000000 0.013218 2 1 0 0.145077 -0.000000 0.996536 3 1 0 0.885536 -0.000000 -0.324848 4 35 0 0.469847 0.000000 3.196158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.996337 0.000000 3 H 0.962332 1.514706 0.000000 4 Br 3.219725 2.223468 3.545458 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.021159 2.521961 -0.000000 2 1 0 0.010670 1.525680 -0.000000 3 1 0 -0.920501 2.720358 -0.000000 4 35 0 0.021159 -0.697764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 605.2671907 3.3944766 3.3755458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.5705967279 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 68.5683621414 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 1.80D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000078 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') (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') 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=23922859. 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) = -2650.71358384 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.004975304 -0.000000000 0.002322205 2 1 -0.006937751 0.000000000 -0.003200530 3 1 0.000103919 -0.000000000 -0.002054190 4 35 0.001858529 -0.000000000 0.002932515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006937751 RMS 0.002955311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005925681 RMS 0.003130360 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= -5.73D-05 DEPred=-9.54D-04 R= 6.01D-02 Trust test= 6.01D-02 RLast= 3.00D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48929 R2 -0.00198 0.55008 R3 -0.01346 -0.00171 0.01753 A1 -0.00818 0.00089 -0.00678 0.16388 A2 0.01453 -0.00208 0.00927 -0.00902 0.02220 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00951 0.02847 0.16460 0.49025 Eigenvalues --- 0.55017 RFO step: Lambda=-2.89113018D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.49316. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.12068367 RMS(Int)= 0.01217486 Iteration 2 RMS(Cart)= 0.01904667 RMS(Int)= 0.00011652 Iteration 3 RMS(Cart)= 0.00011987 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88280 -0.00108 -0.00404 0.00716 0.00312 1.88592 R2 1.81854 0.00082 -0.00006 0.00035 0.00030 1.81884 R3 4.20175 0.00317 -0.06512 0.12519 0.06007 4.26182 A1 1.76792 0.00343 -0.00054 0.00447 0.00393 1.77185 A2 3.15684 -0.00593 -0.13278 -0.08219 -0.21497 2.94186 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005926 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.229577 0.001800 NO RMS Displacement 0.134565 0.001200 NO Predicted change in Energy=-1.052427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003752 0.000000 -0.023380 2 1 0 0.023590 0.000000 0.974231 3 1 0 0.933730 -0.000000 -0.241355 4 35 0 0.531431 -0.000000 3.171568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.997985 0.000000 3 H 0.962489 1.518553 0.000000 4 Br 3.239461 2.255258 3.436552 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.018284 2.540210 0.000000 2 1 0 0.156130 1.551791 0.000000 3 1 0 -0.942327 2.600312 0.000000 4 35 0 0.018284 -0.699251 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 559.2318314 3.3699178 3.3497324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 68.3297437123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 68.3274832294 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.07D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000394 Ang= 0.05 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') (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') 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=23922859. 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) = -2650.71448689 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000692055 0.000000000 0.004791309 2 1 -0.001508008 0.000000000 -0.007106589 3 1 0.000020118 -0.000000000 -0.000025408 4 35 0.000795835 -0.000000000 0.002340688 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106589 RMS 0.002619263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004783601 RMS 0.002238200 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.03D-04 DEPred=-1.05D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.5227D-01 6.6980D-01 Trust test= 8.58D-01 RLast= 2.23D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55612 R2 0.00319 0.55037 R3 0.01557 -0.00006 0.02588 A1 0.01363 0.00209 0.00033 0.16904 A2 -0.00455 -0.00287 0.00415 -0.01241 0.02350 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01940 0.02844 0.16957 0.54905 Eigenvalues --- 0.55844 RFO step: Lambda=-3.01952855D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.36191. Iteration 1 RMS(Cart)= 0.05778829 RMS(Int)= 0.00160364 Iteration 2 RMS(Cart)= 0.00202767 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88592 -0.00478 0.00113 -0.01349 -0.01236 1.87356 R2 1.81884 0.00003 0.00011 -0.00037 -0.00026 1.81858 R3 4.26182 0.00246 0.02174 0.09421 0.11595 4.37777 A1 1.77185 0.00004 0.00142 -0.00614 -0.00472 1.76713 A2 2.94186 -0.00106 -0.07780 -0.00045 -0.07825 2.86361 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004784 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.088399 0.001800 NO RMS Displacement 0.058279 0.001200 NO Predicted change in Energy=-2.050798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000543 0.000000 -0.044611 2 1 0 -0.023188 0.000000 0.946551 3 1 0 0.948630 -0.000000 -0.209691 4 35 0 0.559014 -0.000000 3.188814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.991446 0.000000 3 H 0.962351 1.510406 0.000000 4 Br 3.281300 2.316615 3.420766 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017117 2.573708 -0.000000 2 1 0 0.209196 1.601046 -0.000000 3 1 0 -0.945233 2.575017 0.000000 4 35 0 0.017117 -0.707592 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 543.1040126 3.2895276 3.2697232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 67.5843910679 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 67.5821510055 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.19D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000304 Ang= 0.03 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') (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') 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=23922859. 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) = -2650.71478125 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000244919 0.000000000 0.002529348 2 1 -0.000307590 -0.000000000 -0.003584975 3 1 0.000239682 -0.000000000 -0.000017667 4 35 0.000312826 -0.000000000 0.001073295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584975 RMS 0.001313768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511073 RMS 0.001128011 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-04 DEPred=-2.05D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.2426D-01 4.2152D-01 Trust test= 1.44D+00 RLast= 1.41D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56236 R2 0.00386 0.55044 R3 0.03550 -0.00158 0.01997 A1 0.01684 0.00183 0.00079 0.16955 A2 -0.00820 -0.00216 0.00678 -0.01275 0.02379 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01247 0.02778 0.16988 0.54953 Eigenvalues --- 0.56645 RFO step: Lambda=-1.06995428D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.86084. Iteration 1 RMS(Cart)= 0.04344081 RMS(Int)= 0.00073845 Iteration 2 RMS(Cart)= 0.00091715 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87356 -0.00251 -0.01064 -0.00139 -0.01203 1.86153 R2 1.81858 0.00024 -0.00022 0.00087 0.00064 1.81922 R3 4.37777 0.00112 0.09981 0.00894 0.10875 4.48652 A1 1.76713 -0.00004 -0.00407 0.00060 -0.00347 1.76366 A2 2.86361 -0.00015 -0.06736 0.01643 -0.05093 2.81268 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.059331 0.001800 NO RMS Displacement 0.043560 0.001200 NO Predicted change in Energy=-5.964487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003377 -0.000000 -0.061302 2 1 0 -0.054585 0.000000 0.922073 3 1 0 0.957439 -0.000000 -0.189905 4 35 0 0.578769 -0.000000 3.210197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985082 0.000000 3 H 0.962691 1.503558 0.000000 4 Br 3.321713 2.374162 3.421123 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016322 2.605712 -0.000000 2 1 0 0.243749 1.647243 -0.000000 3 1 0 -0.945594 2.567107 -0.000000 4 35 0 0.016322 -0.716001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 532.9506280 3.2126013 3.1933520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.8682773433 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 66.8660637645 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.26D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000253 Ang= 0.03 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') (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') 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=23922859. 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) = -2650.71485496 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000027402 -0.000000000 -0.000370160 2 1 -0.000029950 0.000000000 0.000419842 3 1 0.000014375 -0.000000000 -0.000054774 4 35 -0.000011827 0.000000000 0.000005091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419842 RMS 0.000162867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426615 RMS 0.000180396 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.37D-05 DEPred=-5.96D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 7.0891D-01 3.6221D-01 Trust test= 1.24D+00 RLast= 1.21D-01 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55011 R2 0.00471 0.55047 R3 0.02998 -0.00163 0.01721 A1 0.01542 0.00194 -0.00017 0.16943 A2 -0.00918 -0.00205 0.00776 -0.01282 0.02364 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01013 0.02780 0.16989 0.54670 Eigenvalues --- 0.55636 RFO step: Lambda=-3.80725986D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05336. Iteration 1 RMS(Cart)= 0.00380387 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86153 0.00043 0.00064 0.00042 0.00106 1.86260 R2 1.81922 0.00002 -0.00003 0.00007 0.00003 1.81926 R3 4.48652 0.00000 -0.00580 0.00159 -0.00421 4.48231 A1 1.76366 0.00009 0.00019 0.00065 0.00083 1.76449 A2 2.81268 0.00006 0.00272 0.00222 0.00494 2.81762 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.005684 0.001800 NO RMS Displacement 0.003802 0.001200 NO Predicted change in Energy=-4.024893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003065 0.000000 -0.060441 2 1 0 -0.051759 0.000000 0.923679 3 1 0 0.956616 -0.000000 -0.192912 4 35 0 0.577076 -0.000000 3.210738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985645 0.000000 3 H 0.962709 1.504525 0.000000 4 Br 3.321159 2.371934 3.424746 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016400 2.605216 -0.000000 2 1 0 0.240489 1.645382 -0.000000 3 1 0 -0.945696 2.570888 0.000000 4 35 0 0.016400 -0.715943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 533.8095967 3.2133078 3.1940807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.8745674473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 66.8723546229 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.25D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000012 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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=23922859. 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) = -2650.71485542 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000020362 0.000000000 -0.000031848 2 1 0.000000187 0.000000000 0.000022427 3 1 -0.000021484 -0.000000000 -0.000004365 4 35 0.000000934 0.000000000 0.000013787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031848 RMS 0.000014729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036053 RMS 0.000019688 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.56D-07 DEPred=-4.02D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.63D-03 DXMaxT set to 4.22D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53769 R2 0.01637 0.55237 R3 0.02443 -0.00196 0.01702 A1 0.01017 0.00430 -0.00134 0.16782 A2 -0.01783 -0.00115 0.00710 -0.01502 0.02154 A3 -0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00230 0.00975 0.02558 0.16897 0.52848 Eigenvalues --- 0.56368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.37747095D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06586 -0.06586 Iteration 1 RMS(Cart)= 0.00072050 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86260 0.00004 0.00007 0.00001 0.00008 1.86268 R2 1.81926 -0.00002 0.00000 -0.00004 -0.00004 1.81922 R3 4.48231 0.00001 -0.00028 0.00061 0.00034 4.48264 A1 1.76449 0.00001 0.00005 0.00009 0.00015 1.76464 A2 2.81762 0.00002 0.00033 0.00051 0.00083 2.81845 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.188736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9856 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9627 -DE/DX = 0.0 ! ! R3 R(2,4) 2.3719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.0978 -DE/DX = 0.0 ! ! A2 L(1,2,4,3,-1) 161.4377 -DE/DX = 0.0 ! ! A3 L(1,2,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003065 -0.000000 -0.060441 2 1 0 -0.051759 -0.000000 0.923679 3 1 0 0.956616 -0.000000 -0.192912 4 35 0 0.577076 -0.000000 3.210738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985645 0.000000 3 H 0.962709 1.504525 0.000000 4 Br 3.321159 2.371934 3.424746 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016400 2.605216 -0.000000 2 1 0 0.240489 1.645382 -0.000000 3 1 0 -0.945696 2.570888 -0.000000 4 35 0 0.016400 -0.715943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 533.8095967 3.2133078 3.1940807 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.54267 -62.19732 -56.01465 -56.01443 -56.01439 Alpha occ. eigenvalues -- -18.95699 -8.41588 -6.23927 -6.23840 -6.23826 Alpha occ. eigenvalues -- -2.35086 -2.35059 -2.35047 -2.34978 -2.34978 Alpha occ. eigenvalues -- -0.84235 -0.49133 -0.35428 -0.23526 -0.15144 Alpha occ. eigenvalues -- -0.05851 -0.05276 -0.05178 Alpha virt. eigenvalues -- 0.15800 0.17848 0.19196 0.19313 0.24349 Alpha virt. eigenvalues -- 0.28589 0.30776 0.31365 0.34676 0.37951 Alpha virt. eigenvalues -- 0.54630 0.55078 0.55463 0.55947 0.58897 Alpha virt. eigenvalues -- 0.60885 0.61100 0.63413 0.68538 0.74190 Alpha virt. eigenvalues -- 0.86207 1.11064 1.13325 1.16360 1.30399 Alpha virt. eigenvalues -- 1.32783 1.43289 1.50494 1.84831 1.86195 Alpha virt. eigenvalues -- 1.86511 2.04032 2.05398 2.05612 2.08253 Alpha virt. eigenvalues -- 2.19776 2.21375 2.21968 2.24829 2.25742 Alpha virt. eigenvalues -- 2.26574 2.53231 2.59960 2.74630 3.00634 Alpha virt. eigenvalues -- 3.15929 5.10127 5.55553 5.94663 6.43793 Alpha virt. eigenvalues -- 6.43904 6.44586 6.45424 6.52766 6.77424 Alpha virt. eigenvalues -- 6.94686 6.95774 7.05026 7.09556 7.28991 Alpha virt. eigenvalues -- 7.79684 7.79870 7.83658 48.07268 50.02240 Alpha virt. eigenvalues -- 290.01601 290.01783 290.050061020.83387 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.098695 0.297281 0.280427 -0.076794 2 H 0.297281 0.328211 -0.020131 0.080064 3 H 0.280427 -0.020131 0.491151 0.009921 4 Br -0.076794 0.080064 0.009921 35.940409 Mulliken charges: 1 1 O -0.599608 2 H 0.314575 3 H 0.238633 4 Br -0.953600 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.046400 4 Br -0.953600 Electronic spatial extent (au): = 372.3597 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2617 Y= 0.3439 Z= -0.0000 Tot= 1.3077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1793 YY= -43.4579 ZZ= -31.8497 XY= -3.7310 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6497 YY= -8.6289 ZZ= 2.9793 XY= -3.7310 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8119 YYY= -38.9592 ZZZ= 0.0000 XYY= -11.3089 XXY= 3.1040 XXZ= -0.0000 XZZ= -0.1259 YZZ= -3.7698 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.5107 YYYY= -513.4141 ZZZZ= -52.5071 XXXY= -1.2781 XXXZ= 0.0000 YYYX= -28.6814 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.0960 XXZZ= -17.6427 YYZZ= -82.6710 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8197 N-N= 6.687235462293D+01 E-N=-6.480067972205D+03 KE= 2.647675626629D+03 Symmetry A' KE= 2.267437619381D+03 Symmetry A" KE= 3.802380072480D+02 B after Tr= -0.045455 0.000000 -0.175165 Rot= 1.000000 -0.000000 0.000711 -0.000000 Ang= 0.08 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Br,2,B3,1,A2,3,D1,0 Variables: B1=0.98564507 B2=0.96270873 B3=2.37193406 A1=101.09776176 A2=161.43765489 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Br1H2O1(1-)\ESSELMAN\25 -Jul-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ \\H2OBr(-1) chloride water dimer Cs\\-1,1\O,0.0030654111,0.,-0.0604405 018\H,-0.0517585308,0.,0.9236786724\H,0.9566162873,0.,-0.1929124722\Br ,0.5770761548,0.,3.2107375069\\Version=ES64L-G16RevC.01\State=1-A'\HF= -2650.7148554\RMSD=3.927e-09\RMSF=1.473e-05\Dipole=0.4655236,0.,-0.219 0757\Quadrupole=2.938856,2.2150124,-5.1538685,0.,-4.4153706,0.\PG=CS [ SG(Br1H2O1)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:09:40 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=1,124=41,140=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-1704971/395353/Gau-3670842.chk" --------------------------------- H2OBr(-1) chloride water dimer Cs --------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0030654111,0.,-0.0604405018 H,0,-0.0517585308,0.,0.9236786724 H,0,0.9566162873,0.,-0.1929124722 Br,0,0.5770761548,0.,3.2107375069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9627 calculate D2E/DX2 analytically ! ! R3 R(2,4) 2.3719 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.0978 calculate D2E/DX2 analytically ! ! A2 L(1,2,4,3,-1) 161.4377 calculate D2E/DX2 analytically ! ! A3 L(1,2,4,3,-2) 180.0 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 0.003065 -0.000000 -0.060441 2 1 0 -0.051759 0.000000 0.923679 3 1 0 0.956616 -0.000000 -0.192912 4 35 0 0.577076 -0.000000 3.210738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985645 0.000000 3 H 0.962709 1.504525 0.000000 4 Br 3.321159 2.371934 3.424746 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016400 2.605216 -0.000000 2 1 0 0.240489 1.645382 -0.000000 3 1 0 -0.945696 2.570888 -0.000000 4 35 0 0.016400 -0.715943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 533.8095967 3.2133078 3.1940807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.8745674473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 66.8723546229 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.25D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395353/Gau-3670842.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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=23922859. 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) = -2650.71485542 A.U. after 1 cycles NFock= 1 Conv=0.15D-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= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 92 NOA= 23 NOB= 23 NVA= 69 NVB= 69 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=23870658. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.06D-14 6.67D-09 XBig12= 4.34D+01 4.03D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.06D-14 6.67D-09 XBig12= 5.91D+00 1.04D+00. 12 vectors produced by pass 2 Test12= 1.06D-14 6.67D-09 XBig12= 7.86D-02 8.99D-02. 12 vectors produced by pass 3 Test12= 1.06D-14 6.67D-09 XBig12= 5.33D-04 5.71D-03. 12 vectors produced by pass 4 Test12= 1.06D-14 6.67D-09 XBig12= 1.56D-06 4.30D-04. 10 vectors produced by pass 5 Test12= 1.06D-14 6.67D-09 XBig12= 5.59D-09 2.26D-05. 6 vectors produced by pass 6 Test12= 1.06D-14 6.67D-09 XBig12= 1.19D-11 9.93D-07. 3 vectors produced by pass 7 Test12= 1.06D-14 6.67D-09 XBig12= 3.02D-14 5.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 79 with 12 vectors. Isotropic polarizability for W= 0.000000 42.70 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.54266 -62.19732 -56.01465 -56.01443 -56.01439 Alpha occ. eigenvalues -- -18.95699 -8.41588 -6.23927 -6.23840 -6.23826 Alpha occ. eigenvalues -- -2.35086 -2.35059 -2.35047 -2.34978 -2.34978 Alpha occ. eigenvalues -- -0.84235 -0.49133 -0.35428 -0.23526 -0.15144 Alpha occ. eigenvalues -- -0.05851 -0.05276 -0.05178 Alpha virt. eigenvalues -- 0.15800 0.17848 0.19196 0.19313 0.24349 Alpha virt. eigenvalues -- 0.28589 0.30776 0.31365 0.34676 0.37951 Alpha virt. eigenvalues -- 0.54630 0.55078 0.55463 0.55947 0.58897 Alpha virt. eigenvalues -- 0.60885 0.61100 0.63413 0.68538 0.74190 Alpha virt. eigenvalues -- 0.86207 1.11064 1.13325 1.16360 1.30399 Alpha virt. eigenvalues -- 1.32783 1.43289 1.50494 1.84831 1.86195 Alpha virt. eigenvalues -- 1.86511 2.04032 2.05398 2.05612 2.08253 Alpha virt. eigenvalues -- 2.19776 2.21375 2.21968 2.24829 2.25742 Alpha virt. eigenvalues -- 2.26574 2.53231 2.59960 2.74630 3.00634 Alpha virt. eigenvalues -- 3.15929 5.10127 5.55553 5.94663 6.43793 Alpha virt. eigenvalues -- 6.43904 6.44586 6.45424 6.52766 6.77424 Alpha virt. eigenvalues -- 6.94686 6.95774 7.05026 7.09556 7.28991 Alpha virt. eigenvalues -- 7.79684 7.79870 7.83658 48.07268 50.02240 Alpha virt. eigenvalues -- 290.01601 290.01783 290.050061020.83387 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.098695 0.297281 0.280427 -0.076794 2 H 0.297281 0.328211 -0.020131 0.080064 3 H 0.280427 -0.020131 0.491151 0.009921 4 Br -0.076794 0.080064 0.009921 35.940409 Mulliken charges: 1 1 O -0.599608 2 H 0.314575 3 H 0.238632 4 Br -0.953600 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.046400 4 Br -0.953600 APT charges: 1 1 O -0.737704 2 H 0.455419 3 H 0.241950 4 Br -0.959665 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.040335 4 Br -0.959665 Electronic spatial extent (au): = 372.3597 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2617 Y= 0.3440 Z= -0.0000 Tot= 1.3077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1793 YY= -43.4579 ZZ= -31.8497 XY= -3.7310 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6497 YY= -8.6290 ZZ= 2.9793 XY= -3.7310 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8119 YYY= -38.9592 ZZZ= -0.0000 XYY= -11.3089 XXY= 3.1040 XXZ= -0.0000 XZZ= -0.1259 YZZ= -3.7698 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.5107 YYYY= -513.4142 ZZZZ= -52.5071 XXXY= -1.2781 XXXZ= -0.0000 YYYX= -28.6814 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -65.0960 XXZZ= -17.6427 YYZZ= -82.6710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8197 N-N= 6.687235462293D+01 E-N=-6.480067966506D+03 KE= 2.647675624181D+03 Symmetry A' KE= 2.267437617707D+03 Symmetry A" KE= 3.802380064735D+02 Exact polarizability: 38.999 -0.932 50.988 0.000 0.000 38.123 Approx polarizability: 52.584 -0.816 62.329 0.000 0.000 49.851 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 --- -1.6120 0.0073 0.0082 0.0122 1.7690 15.6776 Low frequencies --- 159.5638 300.5110 676.5790 Diagonal vibrational polarizability: 12.4988381 16.8128857 5.5068239 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 -- 159.5638 300.5110 676.5790 Red. masses -- 6.5272 1.0447 1.0587 Frc consts -- 0.0979 0.0556 0.2855 IR Inten -- 8.1505 57.4140 93.6710 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.54 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.06 2 1 -0.07 0.53 0.00 -0.63 -0.21 0.00 0.00 -0.00 0.97 3 1 -0.01 0.64 0.00 -0.01 0.74 0.00 0.00 -0.00 0.23 4 35 0.00 -0.12 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 4 5 6 A' A' A' Frequencies -- 1671.7431 3451.5454 3864.5488 Red. masses -- 1.0803 1.0617 1.0650 Frc consts -- 1.7788 7.4521 9.3711 IR Inten -- 152.1819 919.0847 25.5880 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.05 -0.00 0.01 -0.06 -0.00 -0.06 0.00 0.00 2 1 0.74 0.20 0.00 -0.29 0.95 0.00 -0.02 -0.07 -0.00 3 1 -0.01 0.64 0.00 0.07 -0.04 0.00 1.00 0.00 -0.00 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 -- 3.380871 561.645925 565.026795 X -0.014090 0.999901 0.000000 Y 0.999901 0.014090 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 25.61882 0.15421 0.15329 Rotational constants (GHZ): 533.80960 3.21331 3.19408 Zero-point vibrational energy 60557.9 (Joules/Mol) 14.47369 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.58 432.37 973.45 2405.27 4966.00 (Kelvin) 5560.22 Zero-point correction= 0.023065 (Hartree/Particle) Thermal correction to Energy= 0.027069 Thermal correction to Enthalpy= 0.028013 Thermal correction to Gibbs Free Energy= -0.003124 Sum of electronic and zero-point Energies= -2650.691790 Sum of electronic and thermal Energies= -2650.687786 Sum of electronic and thermal Enthalpies= -2650.686842 Sum of electronic and thermal Free Energies= -2650.717980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.986 10.442 65.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.625 Rotational 0.889 2.981 21.600 Vibrational 15.209 4.480 4.310 Vibration 1 0.621 1.892 2.555 Vibration 2 0.693 1.673 1.414 Q Log10(Q) Ln(Q) Total Bot 0.273609D+02 1.437131 3.309116 Total V=0 0.111280D+13 12.046417 27.737901 Vib (Bot) 0.622116D-10 -10.206129 -23.500480 Vib (Bot) 1 0.126716D+01 0.102831 0.236776 Vib (Bot) 2 0.632662D+00 -0.198829 -0.457820 Vib (V=0) 0.253022D+01 0.403158 0.928305 Vib (V=0) 1 0.186224D+01 0.270035 0.621778 Vib (V=0) 2 0.130639D+01 0.116072 0.267266 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.375089D+08 7.574134 17.440088 Rotational 0.117253D+05 4.069126 9.369508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000020344 -0.000000000 -0.000031818 2 1 0.000000189 0.000000000 0.000022394 3 1 -0.000021468 0.000000000 -0.000004364 4 35 0.000000934 0.000000000 0.000013787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031818 RMS 0.000014716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036022 RMS 0.000019675 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 0.44797 R2 -0.00186 0.53620 R3 0.01858 -0.00104 0.01420 A1 0.02215 0.03341 -0.00113 0.14617 A2 -0.00558 -0.00127 0.00587 -0.01400 0.01777 A3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 A3 0.01906 ITU= 0 Eigenvalues --- 0.00876 0.01906 0.02082 0.14322 0.45046 Eigenvalues --- 0.53906 Angle between quadratic step and forces= 57.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083316 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86260 0.00004 0.00000 0.00006 0.00006 1.86266 R2 1.81926 -0.00002 0.00000 -0.00005 -0.00005 1.81921 R3 4.48231 0.00001 0.00000 0.00048 0.00048 4.48279 A1 1.76449 0.00001 0.00000 0.00018 0.00018 1.76467 A2 2.81762 0.00002 0.00000 0.00094 0.00094 2.81856 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.379484D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9856 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9627 -DE/DX = 0.0 ! ! R3 R(2,4) 2.3719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.0978 -DE/DX = 0.0 ! ! A2 L(1,2,4,3,-1) 161.4377 -DE/DX = 0.0 ! ! A3 L(1,2,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.514496D+00 0.130772D+01 0.436208D+01 x 0.465524D+00 0.118324D+01 0.394687D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.219076D+00 -0.556836D+00 -0.185740D+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 0.427032D+02 0.632796D+01 0.704081D+01 aniso 0.125549D+02 0.186045D+01 0.207003D+01 xx 0.390396D+02 0.578507D+01 0.643675D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.381227D+02 0.564920D+01 0.628559D+01 zx 0.116512D+01 0.172652D+00 0.192102D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.509474D+02 0.754962D+01 0.840009D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.10087764 -0.00000000 0.05387533 1 1.53770497 0.00000000 -0.83174478 1 0.43989734 0.00000000 1.79089986 35 5.95423160 0.00000000 -1.59683130 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.514496D+00 0.130772D+01 0.436208D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.514496D+00 0.130772D+01 0.436208D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.427032D+02 0.632796D+01 0.704081D+01 aniso 0.125549D+02 0.186045D+01 0.207003D+01 xx 0.496861D+02 0.736272D+01 0.819214D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.381227D+02 0.564920D+01 0.628559D+01 zx -0.384517D+01 -0.569796D+00 -0.633983D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.403008D+02 0.597196D+01 0.664470D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Br1H2O1(1-)\ESSELMAN\25 -Jul-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\H2OBr(-1) chloride water dimer Cs\\-1,1\O,0.00306541 11,0.,-0.0604405018\H,-0.0517585308,0.,0.9236786724\H,0.9566162873,0., -0.1929124722\Br,0.5770761548,0.,3.2107375069\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-2650.7148554\RMSD=1.482e-09\RMSF=1.472e-05\ZeroPoint= 0.0230653\Thermal=0.027069\ETot=-2650.6877864\HTot=-2650.6868422\GTot= -2650.7179798\Dipole=0.4655236,0.,-0.219076\DipoleDeriv=-0.3771181,0., -0.0010527,0.,-0.6497252,0.,-0.029829,0.,-1.1862674,0.1926239,0.,0.061 805,0.,0.21496,0.,0.1222458,0.,0.9586718,0.0840175,0.,0.0030822,0.,0.3 060468,0.,-0.0664323,0.,0.3357866,-0.8995233,0.,-0.0638344,0.,-0.87128 15,0.,-0.0259845,0.,-1.1081909\Polar=39.0395599,0.,38.122713,1.1651161 ,0.,50.9473676\Quadrupole=2.9388571,2.2150132,-5.1538703,0.,-4.4153699 ,0.\PG=CS [SG(Br1H2O1)]\NImag=0\\0.55661068,0.,0.01391912,-0.07554886, 0.,0.48552681,-0.04966933,0.,-0.00886435,0.06533887,0.,-0.01477407,0., 0.,0.01571382,0.04349382,0.,-0.41705536,-0.04394080,0.,0.42339989,-0.5 1015978,0.,0.08890836,-0.01151380,0.,-0.00325559,0.52188031,0.,-0.0034 5454,0.,0.,0.00365828,0.,0.,0.00086014,0.03477323,0.,-0.04946142,0.051 43511,0.,-0.01022927,-0.08473166,0.,0.05849865,0.00321842,0.,-0.004495 15,-0.00415575,0.,0.00370257,-0.00020673,0.,-0.00147668,0.00114405,0., 0.00430949,0.,0.,-0.00459804,0.,0.,-0.00106388,0.,0.,0.00135244,-0.002 71818,0.,-0.01901003,0.00137004,0.,0.00388474,-0.00092112,0.,0.0011920 4,0.00226926,0.,0.01393325\\-0.00002034,0.,0.00003182,-0.00000019,0.,- 0.00002239,0.00002147,0.,0.00000436,-0.00000093,0.,-0.00001379\\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:09:45 2026.