Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395351/Gau-3668873.inp" -scrdir="/scratch/webmo-1704971/395351/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3668874. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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; --------------------------------- H2OCl(-1) chloride water dimer Cs --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 2 B3 1 A2 3 D1 0 Variables: B1 1.04872 B2 1.04998 B3 1.71778 A1 109.51368 A2 172.99892 D1 0. Add virtual bond connecting atoms Cl4 and H2 Dist= 3.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0487 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! R3 R(2,4) 1.7178 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5137 estimate D2E/DX2 ! ! A2 L(1,2,4,3,-1) 172.9989 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 1.048722 3 1 0 0.989673 0.000000 -0.350728 4 17 0 0.209377 0.000000 2.753692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.048722 0.000000 3 H 1.049982 1.714034 0.000000 4 Cl 2.761640 1.717777 3.200981 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.034589 1.767367 0.000000 2 1 0 0.114099 0.721663 0.000000 3 1 0 -0.978826 2.042052 0.000000 4 17 0 0.034589 -0.994273 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 518.3947158 5.6753651 5.6139043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 42.4846770555 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 = 42.4825015408 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.38D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.772322952 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.26155 -18.91376 -9.17629 -6.93531 -6.93404 Alpha occ. eigenvalues -- -6.93392 -0.76665 -0.52959 -0.30360 -0.18160 Alpha occ. eigenvalues -- -0.10562 -0.06676 -0.06193 -0.06160 Alpha virt. eigenvalues -- 0.18076 0.20480 0.22808 0.22920 0.25998 Alpha virt. eigenvalues -- 0.30712 0.33531 0.35539 0.40332 0.44596 Alpha virt. eigenvalues -- 0.59690 0.65535 0.66208 0.66400 0.68163 Alpha virt. eigenvalues -- 0.71197 0.72109 0.72226 0.73013 0.91798 Alpha virt. eigenvalues -- 1.16246 1.17818 1.20223 1.28191 1.34734 Alpha virt. eigenvalues -- 1.39665 1.50296 1.60037 1.78525 1.86421 Alpha virt. eigenvalues -- 2.07429 2.15317 2.20881 2.40097 2.51104 Alpha virt. eigenvalues -- 2.52296 2.57997 2.61216 2.61319 2.66351 Alpha virt. eigenvalues -- 2.69622 2.71510 2.78945 2.93072 3.06516 Alpha virt. eigenvalues -- 3.15016 5.14603 5.43928 5.84602 6.98013 Alpha virt. eigenvalues -- 7.02301 7.06779 7.16667 7.41139 9.95211 Alpha virt. eigenvalues -- 26.03939 26.04476 26.47484 50.04833 215.93216 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.437048 0.223060 0.228626 -0.148839 2 H 0.223060 0.265800 -0.013771 0.079678 3 H 0.228626 -0.013771 0.559074 0.017311 4 Cl -0.148839 0.079678 0.017311 17.965948 Mulliken charges: 1 1 O -0.739895 2 H 0.445233 3 H 0.208760 4 Cl -0.914098 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.085902 4 Cl -0.914098 Electronic spatial extent (au): = 230.4255 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5269 Y= 1.1799 Z= -0.0000 Tot= 1.9297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4761 YY= -34.4684 ZZ= -24.8991 XY= -3.3213 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8051 YY= -7.1872 ZZ= 2.3821 XY= -3.3213 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2390 YYY= -0.0656 ZZZ= -0.0000 XYY= -8.3119 XXY= 6.3530 XXZ= -0.0000 XZZ= -0.3010 YZZ= 1.5963 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7557 YYYY= -298.2335 ZZZZ= -34.8970 XXXY= 0.3001 XXXZ= -0.0000 YYYX= -13.3666 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -45.5227 XXZZ= -11.9155 YYZZ= -54.5456 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.0627 N-N= 4.248250154078D+01 E-N=-1.367721721597D+03 KE= 5.353723055332D+02 Symmetry A' KE= 4.856366544534D+02 Symmetry A" KE= 4.973565107982D+01 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 0.049960790 -0.000000000 -0.030303498 2 1 0.010423327 -0.000000000 -0.028143910 3 1 -0.061913472 0.000000000 0.031553777 4 17 0.001529354 0.000000000 0.026893630 ------------------------------------------------------------------- Cartesian Forces: Max 0.061913472 RMS 0.028678728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068897453 RMS 0.031162814 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 0.40054 R2 0.00000 0.39879 R3 0.00000 0.00000 0.10025 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 0.10025 0.16000 0.39879 Eigenvalues --- 0.40054 RFO step: Lambda=-2.05257749D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.12442856 RMS(Int)= 0.00705582 Iteration 2 RMS(Cart)= 0.00778884 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98180 -0.00125 0.00000 -0.00231 -0.00231 1.97949 R2 1.98418 -0.06890 0.00000 -0.12767 -0.12767 1.85651 R3 3.24613 0.02688 0.00000 0.17292 0.17292 3.41905 A1 1.91137 -0.01798 0.00000 -0.07737 -0.07737 1.83400 A2 3.01940 0.00571 0.00000 0.19444 0.19444 3.21384 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068897 0.000450 NO RMS Force 0.031163 0.000300 NO Maximum Displacement 0.207346 0.001800 NO RMS Displacement 0.124950 0.001200 NO Predicted change in Energy=-1.067619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006433 -0.000000 -0.023465 2 1 0 0.109723 -0.000000 1.018931 3 1 0 0.925196 -0.000000 -0.371359 4 17 0 0.157698 0.000000 2.827579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.047501 0.000000 3 H 0.982423 1.611801 0.000000 4 Cl 2.855055 1.809284 3.289720 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.036438 1.825319 0.000000 2 1 0 -0.011479 0.778914 0.000000 3 1 0 -0.899467 2.124046 -0.000000 4 17 0 0.036438 -1.029736 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 616.9114023 5.3035031 5.2582982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.5928966449 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 = 41.5907742723 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.09D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 0.001477 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.782590454 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0025 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 0.019121694 0.000000000 0.001727082 2 1 -0.004063898 -0.000000000 -0.026684108 3 1 -0.017355407 -0.000000000 0.009552580 4 17 0.002297612 0.000000000 0.015404446 ------------------------------------------------------------------- Cartesian Forces: Max 0.026684108 RMS 0.012014633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019613292 RMS 0.011705263 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= -1.03D-02 DEPred=-1.07D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.62D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40934 R2 -0.04758 0.36237 R3 0.01151 0.03518 0.08299 A1 -0.01228 -0.00538 0.00775 0.15959 A2 0.01068 -0.04953 0.01124 -0.01290 0.01504 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 0.00329 0.08120 0.16074 0.34173 Eigenvalues --- 0.44239 RFO step: Lambda=-1.28623866D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.34587. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.15613610 RMS(Int)= 0.08510990 Iteration 2 RMS(Cart)= 0.11924640 RMS(Int)= 0.00888227 Iteration 3 RMS(Cart)= 0.01084838 RMS(Int)= 0.00001492 Iteration 4 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97949 -0.01140 -0.00080 -0.02428 -0.02508 1.95441 R2 1.85651 -0.01961 -0.04416 -0.08384 -0.12799 1.72852 R3 3.41905 0.01546 0.05981 0.15966 0.21947 3.63853 A1 1.83400 -0.00518 -0.02676 -0.04812 -0.07488 1.75912 A2 3.21384 -0.00645 0.06725 -0.46812 -0.40086 2.81298 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019613 0.000450 NO RMS Force 0.011705 0.000300 NO Maximum Displacement 0.393618 0.001800 NO RMS Displacement 0.269245 0.001200 NO Predicted change in Energy=-7.629413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041531 -0.000000 -0.107863 2 1 0 -0.090423 -0.000000 0.917916 3 1 0 0.954555 0.000000 -0.163065 4 17 0 0.293387 0.000000 2.804699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.034231 0.000000 3 H 0.914692 1.503496 0.000000 4 Cl 2.923431 1.925425 3.040521 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.025724 1.878985 0.000000 2 1 0 0.245559 0.868387 -0.000000 3 1 0 -0.888662 1.855323 0.000000 4 17 0 0.025724 -1.044446 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 589.7143546 5.1250122 5.0808562 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.3221233467 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 = 41.3199484766 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.26D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000069 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.783552724 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0023 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 -0.061250176 -0.000000000 0.018728637 2 1 0.004551996 0.000000000 -0.024537761 3 1 0.056517177 0.000000000 -0.003970495 4 17 0.000181004 0.000000000 0.009779619 ------------------------------------------------------------------- Cartesian Forces: Max 0.061250176 RMS 0.025869541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056653921 RMS 0.024416516 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= -9.62D-04 DEPred=-7.63D-03 R= 1.26D-01 Trust test= 1.26D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.41382 R2 -0.09076 0.59374 R3 0.01399 0.06760 0.06574 A1 -0.01611 -0.01045 0.01950 0.15254 A2 0.00417 0.04532 -0.00468 0.00182 0.01455 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00794 0.05370 0.15609 0.38279 Eigenvalues --- 0.63987 RFO step: Lambda=-3.23610030D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.43943. Iteration 1 RMS(Cart)= 0.12927216 RMS(Int)= 0.03325879 Iteration 2 RMS(Cart)= 0.04945046 RMS(Int)= 0.00152405 Iteration 3 RMS(Cart)= 0.00169103 RMS(Int)= 0.00000015 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95441 -0.01524 0.01102 -0.04174 -0.03072 1.92369 R2 1.72852 0.05665 0.05624 0.00110 0.05735 1.78586 R3 3.63853 0.00962 -0.09644 0.20437 0.10792 3.74645 A1 1.75912 0.00095 0.03291 -0.04239 -0.00949 1.74963 A2 2.81298 0.00645 0.17615 0.09629 0.27244 3.08542 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056654 0.000450 NO RMS Force 0.024417 0.000300 NO Maximum Displacement 0.249042 0.001800 NO RMS Displacement 0.173181 0.001200 NO Predicted change in Energy=-3.358073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.008953 -0.000000 -0.090114 2 1 0 0.041364 -0.000000 0.927343 3 1 0 0.933096 0.000000 -0.287745 4 17 0 0.215636 0.000000 2.902203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.017973 0.000000 3 H 0.945039 1.507191 0.000000 4 Cl 2.999446 1.982534 3.269636 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.033251 1.921273 -0.000000 2 1 0 0.071028 0.904001 -0.000000 3 1 0 -0.902313 2.054755 0.000000 4 17 0 0.033251 -1.078173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 608.4316202 4.8358249 4.7976928 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.2722153734 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 = 40.2701400097 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.02D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000214 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.787073260 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0025 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 -0.013328358 -0.000000000 0.014930470 2 1 -0.006535188 -0.000000000 -0.012784129 3 1 0.018397260 0.000000000 -0.007024100 4 17 0.001466286 0.000000000 0.004877760 ------------------------------------------------------------------- Cartesian Forces: Max 0.018397260 RMS 0.009221562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019459379 RMS 0.009243284 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= -3.52D-03 DEPred=-3.36D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 9.0098D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38608 R2 -0.03445 0.44004 R3 0.04243 0.00261 0.04568 A1 -0.01480 -0.00934 0.00843 0.16981 A2 0.00712 0.03866 0.00344 -0.01343 0.02870 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02332 0.04001 0.17016 0.37702 Eigenvalues --- 0.45979 RFO step: Lambda=-2.56972100D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.16529. Iteration 1 RMS(Cart)= 0.11064712 RMS(Int)= 0.00634658 Iteration 2 RMS(Cart)= 0.01079504 RMS(Int)= 0.00002478 Iteration 3 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 -0.00806 -0.00508 -0.02228 -0.02736 1.89633 R2 1.78586 0.01946 0.00948 0.04785 0.05733 1.84319 R3 3.74645 0.00499 0.01784 0.12204 0.13988 3.88632 A1 1.74963 0.00540 -0.00157 0.01255 0.01099 1.76062 A2 3.08542 -0.00387 0.04503 -0.22620 -0.18117 2.90425 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019459 0.000450 NO RMS Force 0.009243 0.000300 NO Maximum Displacement 0.197482 0.001800 NO RMS Displacement 0.115247 0.001200 NO Predicted change in Energy=-1.500247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010433 -0.000000 -0.116388 2 1 0 -0.063139 -0.000000 0.884406 3 1 0 0.979204 0.000000 -0.229707 4 17 0 0.272553 0.000000 2.913376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.003495 0.000000 3 H 0.975376 1.525689 0.000000 4 Cl 3.041082 2.056553 3.221541 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.030199 1.950360 0.000000 2 1 0 0.189759 0.959632 0.000000 3 1 0 -0.944734 1.979756 -0.000000 4 17 0 0.030199 -1.090722 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 538.5027443 4.7207070 4.6796832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.7378750784 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 = 39.7358040945 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.28D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000386 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788221830 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0026 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 0.011654570 0.000000000 0.001924580 2 1 0.000572571 0.000000000 -0.006597107 3 1 -0.012494879 -0.000000000 0.001542663 4 17 0.000267738 0.000000000 0.003129865 ------------------------------------------------------------------- Cartesian Forces: Max 0.012494879 RMS 0.005414119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012589512 RMS 0.005501984 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.15D-03 DEPred=-1.50D-03 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.4270D+00 7.1337D-01 Trust test= 7.66D-01 RLast= 2.38D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36362 R2 -0.02401 0.61175 R3 0.06042 -0.01064 0.03256 A1 -0.01163 0.00575 0.00339 0.17356 A2 0.00852 0.01244 0.00261 -0.01389 0.03045 A3 0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02122 0.02903 0.17437 0.37246 Eigenvalues --- 0.61485 RFO step: Lambda=-8.15520962D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.12898. Iteration 1 RMS(Cart)= 0.05589914 RMS(Int)= 0.00036055 Iteration 2 RMS(Cart)= 0.00042355 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.32D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89633 -0.00352 0.00353 -0.03972 -0.03619 1.86014 R2 1.84319 -0.01259 -0.00739 -0.01292 -0.02032 1.82288 R3 3.88632 0.00313 -0.01804 0.16425 0.14621 4.03253 A1 1.76062 -0.00015 -0.00142 -0.00085 -0.00226 1.75836 A2 2.90425 0.00096 0.02337 0.01721 0.04057 2.94482 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012590 0.000450 NO RMS Force 0.005502 0.000300 NO Maximum Displacement 0.108268 0.001800 NO RMS Displacement 0.055996 0.001200 NO Predicted change in Energy=-4.559643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010872 -0.000000 -0.124315 2 1 0 -0.041720 -0.000000 0.858622 3 1 0 0.966836 0.000000 -0.253290 4 17 0 0.263063 0.000000 2.970669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984343 0.000000 3 H 0.964625 1.501178 0.000000 4 Cl 3.105241 2.133925 3.299880 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.030779 1.989393 -0.000000 2 1 0 0.163026 1.013974 -0.000000 3 1 0 -0.932502 2.040305 -0.000000 4 17 0 0.030779 -1.115848 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 557.4327919 4.5209080 4.4845373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.1601356498 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 = 39.1581195345 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000409 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788564409 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0025 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 0.004398557 0.000000000 -0.006747764 2 1 -0.002687482 -0.000000000 0.006993269 3 1 -0.002131880 -0.000000000 -0.000901862 4 17 0.000420805 0.000000000 0.000656357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993269 RMS 0.003252872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007759800 RMS 0.003439903 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.43D-04 DEPred=-4.56D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.4270D+00 4.7198D-01 Trust test= 7.51D-01 RLast= 1.57D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50531 R2 -0.03922 0.58577 R3 0.04554 -0.00409 0.02583 A1 0.01258 0.00540 -0.00416 0.17562 A2 -0.01032 0.01218 0.00496 -0.01791 0.03371 A3 -0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01905 0.03334 0.17747 0.49347 Eigenvalues --- 0.60290 RFO step: Lambda=-1.38198038D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.18114. Iteration 1 RMS(Cart)= 0.01576570 RMS(Int)= 0.00021048 Iteration 2 RMS(Cart)= 0.00022714 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86014 0.00776 0.00656 0.00687 0.01343 1.87356 R2 1.82288 -0.00199 0.00368 -0.00554 -0.00186 1.82101 R3 4.03253 0.00071 -0.02648 0.03699 0.01051 4.04304 A1 1.75836 0.00215 0.00041 0.00802 0.00843 1.76679 A2 2.94482 -0.00130 -0.00735 -0.02346 -0.03081 2.91401 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007760 0.000450 NO RMS Force 0.003440 0.000300 NO Maximum Displacement 0.030446 0.001800 NO RMS Displacement 0.015798 0.001200 NO Predicted change in Energy=-8.686756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015168 -0.000000 -0.130618 2 1 0 -0.057832 -0.000000 0.858138 3 1 0 0.971610 0.000000 -0.248175 4 17 0 0.270103 0.000000 2.972340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.991447 0.000000 3 H 0.963639 1.511184 0.000000 4 Cl 3.113413 2.139484 3.296032 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.029968 1.995134 -0.000000 2 1 0 0.183685 1.015676 -0.000000 3 1 0 -0.932887 2.033980 0.000000 4 17 0 0.029968 -1.118278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 553.0043098 4.4994785 4.4631643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.0628770930 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 = 39.0608635999 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.23D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000138 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788670265 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0025 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 0.001802568 0.000000000 -0.001215166 2 1 -0.000641509 -0.000000000 0.000882538 3 1 -0.001324310 -0.000000000 0.000011205 4 17 0.000163251 0.000000000 0.000321423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802568 RMS 0.000806235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315825 RMS 0.000780697 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.06D-04 DEPred=-8.69D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.4270D+00 1.0876D-01 Trust test= 1.22D+00 RLast= 3.63D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47467 R2 0.01942 0.57655 R3 0.03587 0.01182 0.02443 A1 0.00724 0.02360 -0.00612 0.17631 A2 0.00812 0.00602 0.00966 -0.01295 0.03045 A3 -0.00000 0.00000 -0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01589 0.03410 0.17648 0.47365 Eigenvalues --- 0.58227 RFO step: Lambda=-1.20587325D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.29567. Iteration 1 RMS(Cart)= 0.01387811 RMS(Int)= 0.00011509 Iteration 2 RMS(Cart)= 0.00013384 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87356 0.00124 0.00397 -0.00258 0.00139 1.87495 R2 1.82101 -0.00132 -0.00055 -0.00205 -0.00260 1.81841 R3 4.04304 0.00034 0.00311 0.01942 0.02253 4.06557 A1 1.76679 0.00027 0.00249 -0.00146 0.00103 1.76782 A2 2.91401 -0.00045 -0.00911 -0.01302 -0.02213 2.89188 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.022183 0.001800 NO RMS Displacement 0.013907 0.001200 NO Predicted change in Energy=-1.127481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017683 -0.000000 -0.135924 2 1 0 -0.069570 -0.000000 0.852415 3 1 0 0.974235 0.000000 -0.240578 4 17 0 0.276702 0.000000 2.975772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992183 0.000000 3 H 0.962261 1.511345 0.000000 4 Cl 3.122458 2.151407 3.291118 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.029370 2.001279 -0.000000 2 1 0 0.198309 1.023585 -0.000000 3 1 0 -0.932567 2.026223 -0.000000 4 17 0 0.029370 -1.121179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 550.1434647 4.4754572 4.4393429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9797807315 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 = 38.9777703811 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000073 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788682793 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0025 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 -0.000074266 -0.000000000 -0.000007891 2 1 0.000025193 0.000000000 -0.000103858 3 1 0.000027024 0.000000000 0.000076460 4 17 0.000022049 0.000000000 0.000035289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103858 RMS 0.000045923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143426 RMS 0.000073040 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -1.25D-05 DEPred=-1.13D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.4270D+00 9.5203D-02 Trust test= 1.11D+00 RLast= 3.17D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48889 R2 0.01751 0.59079 R3 0.04007 0.01241 0.02420 A1 0.02143 0.01420 -0.00280 0.18302 A2 0.01132 0.00517 0.01182 -0.01348 0.02901 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 0 1 Eigenvalues --- 0.00230 0.01305 0.03465 0.18275 0.49027 Eigenvalues --- 0.59520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.11133354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18527 -0.18527 Iteration 1 RMS(Cart)= 0.00321973 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.48D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87495 -0.00007 0.00026 -0.00060 -0.00034 1.87461 R2 1.81841 0.00002 -0.00048 0.00050 0.00002 1.81843 R3 4.06557 0.00004 0.00417 -0.00004 0.00413 4.06970 A1 1.76782 -0.00014 0.00019 -0.00119 -0.00100 1.76683 A2 2.89188 -0.00007 -0.00410 -0.00020 -0.00430 2.88759 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004548 0.001800 NO RMS Displacement 0.003222 0.001200 NO Predicted change in Energy=-3.055705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017893 -0.000000 -0.136975 2 1 0 -0.071930 -0.000000 0.850951 3 1 0 0.974826 0.000000 -0.238171 4 17 0 0.278261 0.000000 2.975881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992000 0.000000 3 H 0.962269 1.510591 0.000000 4 Cl 3.123725 2.153592 3.288667 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.029266 2.002194 -0.000000 2 1 0 0.201122 1.025194 -0.000000 3 1 0 -0.932772 2.023276 -0.000000 4 17 0 0.029266 -1.121531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 549.2419411 4.4723889 4.4362651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9691386603 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 = 38.9671282505 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788683162 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0025 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 -0.000066804 -0.000000000 -0.000000572 2 1 0.000024582 0.000000000 -0.000029261 3 1 0.000039301 0.000000000 0.000028327 4 17 0.000002921 0.000000000 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066804 RMS 0.000026270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058600 RMS 0.000031024 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -3.69D-07 DEPred=-3.06D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.05D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48972 R2 0.01853 0.58620 R3 0.04309 0.00725 0.02444 A1 0.01612 0.01335 -0.00072 0.16236 A2 0.00838 0.00868 0.01177 -0.01991 0.02801 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.00230 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.01186 0.03311 0.16443 0.49050 Eigenvalues --- 0.59083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.78359792D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42390 -0.46390 0.03999 Iteration 1 RMS(Cart)= 0.00094769 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.71D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87461 -0.00003 -0.00020 0.00010 -0.00010 1.87451 R2 1.81843 0.00004 0.00011 -0.00001 0.00010 1.81852 R3 4.06970 0.00000 0.00085 -0.00016 0.00069 4.07039 A1 1.76683 -0.00006 -0.00046 -0.00006 -0.00053 1.76630 A2 2.88759 -0.00001 -0.00094 -0.00015 -0.00108 2.88651 A3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-2.369392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.992 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9623 -DE/DX = 0.0 ! ! R3 R(2,4) 2.1536 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.2317 -DE/DX = -0.0001 ! ! A2 L(1,2,4,3,-1) 165.4466 -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 0.017893 -0.000000 -0.136975 2 1 0 -0.071930 -0.000000 0.850951 3 1 0 0.974826 0.000000 -0.238171 4 17 0 0.278261 0.000000 2.975881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992000 0.000000 3 H 0.962269 1.510591 0.000000 4 Cl 3.123725 2.153592 3.288667 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.029266 2.002194 -0.000000 2 1 0 0.201122 1.025194 0.000000 3 1 0 -0.932772 2.023276 -0.000000 4 17 0 0.029266 -1.121531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 549.2419411 4.4723889 4.4362651 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.25509 -18.94473 -9.16816 -6.92696 -6.92625 Alpha occ. eigenvalues -- -6.92615 -0.82933 -0.51190 -0.34161 -0.22392 Alpha occ. eigenvalues -- -0.14010 -0.06073 -0.05500 -0.05399 Alpha virt. eigenvalues -- 0.18184 0.21121 0.22680 0.22860 0.26505 Alpha virt. eigenvalues -- 0.29600 0.31833 0.33181 0.37501 0.40046 Alpha virt. eigenvalues -- 0.62980 0.66297 0.66885 0.67026 0.72824 Alpha virt. eigenvalues -- 0.72871 0.73086 0.73534 0.75567 0.84414 Alpha virt. eigenvalues -- 1.10373 1.14177 1.16689 1.17358 1.31653 Alpha virt. eigenvalues -- 1.33965 1.44532 1.51559 1.85964 1.88199 Alpha virt. eigenvalues -- 1.92547 2.19808 2.23800 2.45415 2.50826 Alpha virt. eigenvalues -- 2.51004 2.58352 2.59698 2.62117 2.62381 Alpha virt. eigenvalues -- 2.64245 2.64892 2.76481 2.83822 3.02246 Alpha virt. eigenvalues -- 3.17498 5.11256 5.56245 5.96036 6.95855 Alpha virt. eigenvalues -- 6.97027 7.06139 7.10984 7.30162 9.85570 Alpha virt. eigenvalues -- 26.04260 26.04590 26.16127 50.03051 215.81457 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.121580 0.303601 0.274000 -0.061565 2 H 0.303601 0.310784 -0.019937 0.045495 3 H 0.274000 -0.019937 0.504520 0.011370 4 Cl -0.061565 0.045495 0.011370 17.957190 Mulliken charges: 1 1 O -0.637615 2 H 0.360058 3 H 0.230048 4 Cl -0.952490 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.047510 4 Cl -0.952490 Electronic spatial extent (au): = 275.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4020 Y= 2.2909 Z= -0.0000 Tot= 2.6859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4904 YY= -36.9683 ZZ= -25.0489 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6788 YY= -8.7991 ZZ= 3.1203 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3148 YYY= 0.8133 ZZZ= -0.0000 XYY= -8.0365 XXY= 8.1125 XXZ= -0.0000 XZZ= -0.3354 YZZ= 2.9548 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8657 YYYY= -376.4263 ZZZZ= -35.8577 XXXY= -0.3803 XXXZ= 0.0000 YYYX= -13.9268 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4844 XXZZ= -12.0742 YYZZ= -64.6763 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7746 N-N= 3.896712825054D+01 E-N=-1.360510164989D+03 KE= 5.354343997046D+02 Symmetry A' KE= 4.856772124761D+02 Symmetry A" KE= 4.975718722845D+01 B after Tr= -0.050894 0.000000 -0.185567 Rot= 0.999988 0.000000 0.004989 0.000000 Ang= 0.57 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Cl,2,B3,1,A2,3,D1,0 Variables: B1=0.99200048 B2=0.96226926 B3=2.15359248 A1=101.23170414 A2=165.44661826 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1-)\ESSELMAN\25 -Jul-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ \\H2OCl(-1) chloride water dimer Cs\\-1,1\O,0.0178926145,0.,-0.1369745 722\H,-0.071930054,0.,0.8509509536\H,0.9748259654,0.,-0.2381708628\Cl, 0.278261272,0.,2.9758807452\\Version=ES64L-G16RevC.01\State=1-A'\HF=-5 36.7886832\RMSD=4.240e-09\RMSF=2.627e-05\Dipole=0.4745491,0.,-0.944149 7\Quadrupole=3.7600613,2.3198731,-6.0799343,0.,-3.1925898,0.\PG=CS [SG (Cl1H2O1)]\\@ The archive entry for this job was punched. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 3 minutes 4.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:08:33 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-1704971/395351/Gau-3668874.chk" --------------------------------- H2OCl(-1) chloride water dimer Cs --------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0178926145,0.,-0.1369745722 H,0,-0.071930054,0.,0.8509509536 H,0,0.9748259654,0.,-0.2381708628 Cl,0,0.278261272,0.,2.9758807452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.992 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9623 calculate D2E/DX2 analytically ! ! R3 R(2,4) 2.1536 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.2317 calculate D2E/DX2 analytically ! ! A2 L(1,2,4,3,-1) 165.4466 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 0.017893 -0.000000 -0.136975 2 1 0 -0.071930 -0.000000 0.850951 3 1 0 0.974826 0.000000 -0.238171 4 17 0 0.278261 0.000000 2.975881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.992000 0.000000 3 H 0.962269 1.510591 0.000000 4 Cl 3.123725 2.153592 3.288667 0.000000 Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] 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 0.029266 2.002194 -0.000000 2 1 0 0.201122 1.025194 -0.000000 3 1 0 -0.932772 2.023276 -0.000000 4 17 0 0.029266 -1.121531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 549.2419411 4.4723889 4.4362651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9691386603 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 = 38.9671282505 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 54 20 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 54 20 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395351/Gau-3668874.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=18286706. 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) = -536.788683162 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 74 NOA= 14 NOB= 14 NVA= 60 NVB= 60 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=18234444. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.60D-15 6.67D-09 XBig12= 2.73D+01 2.86D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.60D-15 6.67D-09 XBig12= 3.32D+00 6.51D-01. 12 vectors produced by pass 2 Test12= 5.60D-15 6.67D-09 XBig12= 5.23D-02 8.02D-02. 12 vectors produced by pass 3 Test12= 5.60D-15 6.67D-09 XBig12= 2.29D-04 4.34D-03. 12 vectors produced by pass 4 Test12= 5.60D-15 6.67D-09 XBig12= 1.07D-06 2.35D-04. 9 vectors produced by pass 5 Test12= 5.60D-15 6.67D-09 XBig12= 3.66D-09 2.36D-05. 6 vectors produced by pass 6 Test12= 5.60D-15 6.67D-09 XBig12= 4.95D-12 5.29D-07. 3 vectors produced by pass 7 Test12= 5.60D-15 6.67D-09 XBig12= 5.61D-15 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 78 with 12 vectors. Isotropic polarizability for W= 0.000000 30.92 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.25509 -18.94473 -9.16816 -6.92696 -6.92625 Alpha occ. eigenvalues -- -6.92615 -0.82933 -0.51190 -0.34161 -0.22392 Alpha occ. eigenvalues -- -0.14010 -0.06073 -0.05500 -0.05399 Alpha virt. eigenvalues -- 0.18184 0.21121 0.22680 0.22860 0.26505 Alpha virt. eigenvalues -- 0.29600 0.31833 0.33181 0.37501 0.40046 Alpha virt. eigenvalues -- 0.62980 0.66297 0.66885 0.67026 0.72824 Alpha virt. eigenvalues -- 0.72871 0.73086 0.73534 0.75567 0.84414 Alpha virt. eigenvalues -- 1.10373 1.14177 1.16689 1.17358 1.31653 Alpha virt. eigenvalues -- 1.33965 1.44532 1.51559 1.85964 1.88199 Alpha virt. eigenvalues -- 1.92547 2.19808 2.23800 2.45415 2.50826 Alpha virt. eigenvalues -- 2.51004 2.58352 2.59698 2.62117 2.62381 Alpha virt. eigenvalues -- 2.64245 2.64892 2.76481 2.83822 3.02246 Alpha virt. eigenvalues -- 3.17498 5.11256 5.56245 5.96036 6.95855 Alpha virt. eigenvalues -- 6.97027 7.06139 7.10984 7.30162 9.85570 Alpha virt. eigenvalues -- 26.04260 26.04590 26.16127 50.03051 215.81457 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.121579 0.303601 0.274000 -0.061565 2 H 0.303601 0.310784 -0.019937 0.045495 3 H 0.274000 -0.019937 0.504520 0.011370 4 Cl -0.061565 0.045495 0.011370 17.957191 Mulliken charges: 1 1 O -0.637615 2 H 0.360058 3 H 0.230048 4 Cl -0.952490 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.047510 4 Cl -0.952490 APT charges: 1 1 O -0.764327 2 H 0.503647 3 H 0.231656 4 Cl -0.970977 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.029023 4 Cl -0.970977 Electronic spatial extent (au): = 275.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4020 Y= 2.2909 Z= -0.0000 Tot= 2.6859 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4904 YY= -36.9683 ZZ= -25.0489 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6788 YY= -8.7991 ZZ= 3.1203 XY= -3.1351 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3148 YYY= 0.8133 ZZZ= 0.0000 XYY= -8.0365 XXY= 8.1125 XXZ= -0.0000 XZZ= -0.3354 YZZ= 2.9548 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8657 YYYY= -376.4263 ZZZZ= -35.8577 XXXY= -0.3803 XXXZ= 0.0000 YYYX= -13.9268 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4844 XXZZ= -12.0742 YYZZ= -64.6763 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7746 N-N= 3.896712825054D+01 E-N=-1.360510170714D+03 KE= 5.354344020403D+02 Symmetry A' KE= 4.856772141898D+02 Symmetry A" KE= 4.975718785052D+01 Exact polarizability: 27.547 -0.830 38.459 0.000 0.000 26.766 Approx polarizability: 35.202 -0.735 44.376 -0.000 -0.000 32.715 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 --- -22.6846 -0.7399 -0.0020 0.0026 0.0030 1.5789 Low frequencies --- 196.9895 351.0074 752.3128 Diagonal vibrational polarizability: 8.9281008 24.5115221 4.9671667 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 -- 196.9895 351.0074 752.3125 Red. masses -- 8.1044 1.0361 1.0537 Frc consts -- 0.1853 0.0752 0.3514 IR Inten -- 23.3224 60.6671 104.4653 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.54 0.00 0.01 -0.04 -0.00 0.00 0.00 -0.05 2 1 0.01 0.56 -0.00 -0.62 -0.16 0.00 0.00 -0.00 0.98 3 1 -0.01 0.55 -0.00 0.03 0.76 0.00 -0.00 -0.00 0.18 4 17 0.00 -0.28 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 4 5 6 A' A' A' Frequencies -- 1677.4043 3334.2435 3867.7680 Red. masses -- 1.0792 1.0631 1.0646 Frc consts -- 1.7891 6.9636 9.3836 IR Inten -- 129.8905 1130.3020 19.9677 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 -0.05 -0.00 0.01 -0.06 -0.00 -0.06 0.01 0.00 2 1 0.76 0.17 0.00 -0.24 0.97 0.00 -0.02 -0.05 -0.00 3 1 0.02 0.62 0.00 0.06 -0.04 0.00 1.00 -0.05 -0.00 4 17 -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 17 and mass 34.96885 Molecular mass: 52.97942 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3.285877 403.529579 406.815456 X -0.016473 0.999864 0.000000 Y 0.999864 0.016473 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 26.35946 0.21464 0.21291 Rotational constants (GHZ): 549.24194 4.47239 4.43627 Zero-point vibrational energy 60888.3 (Joules/Mol) 14.55265 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 283.42 505.02 1082.41 2413.41 4797.23 (Kelvin) 5564.86 Zero-point correction= 0.023191 (Hartree/Particle) Thermal correction to Energy= 0.027045 Thermal correction to Enthalpy= 0.027989 Thermal correction to Gibbs Free Energy= -0.001621 Sum of electronic and zero-point Energies= -536.765492 Sum of electronic and thermal Energies= -536.761638 Sum of electronic and thermal Enthalpies= -536.760694 Sum of electronic and thermal Free Energies= -536.790304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.971 10.151 62.319 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.824 Rotational 0.889 2.981 20.917 Vibrational 15.194 4.190 3.578 Vibration 1 0.636 1.844 2.161 Vibration 2 0.728 1.573 1.162 Q Log10(Q) Ln(Q) Total Bot 0.556486D+01 0.745454 1.716472 Total V=0 0.258595D+12 11.412620 26.278528 Vib (Bot) 0.441603D-10 -10.354968 -23.843195 Vib (Bot) 1 0.101337D+01 0.005768 0.013280 Vib (Bot) 2 0.525284D+00 -0.279606 -0.643816 Vib (V=0) 0.205209D+01 0.312197 0.718861 Vib (V=0) 1 0.163001D+01 0.212190 0.488584 Vib (V=0) 2 0.122521D+01 0.088209 0.203109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151570D+08 7.180615 16.533976 Rotational 0.831395D+04 3.919808 9.025691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000066796 -0.000000000 -0.000000572 2 1 0.000024581 0.000000000 -0.000029258 3 1 0.000039294 0.000000000 0.000028327 4 17 0.000002921 0.000000000 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066796 RMS 0.000026267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058597 RMS 0.000031021 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 0.42855 R2 -0.00205 0.53721 R3 0.02507 -0.00105 0.01754 A1 0.02060 0.03221 -0.00035 0.14197 A2 -0.00509 -0.00218 0.00653 -0.01507 0.02280 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 A3 0.02058 ITU= 0 Eigenvalues --- 0.01141 0.02058 0.02547 0.13974 0.43161 Eigenvalues --- 0.53984 Angle between quadratic step and forces= 60.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093174 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87461 -0.00003 0.00000 -0.00009 -0.00009 1.87452 R2 1.81843 0.00004 0.00000 0.00010 0.00010 1.81852 R3 4.06970 0.00000 0.00000 0.00063 0.00063 4.07033 A1 1.76683 -0.00006 0.00000 -0.00053 -0.00053 1.76630 A2 2.88759 -0.00001 0.00000 -0.00105 -0.00105 2.88654 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-2.540773D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.992 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9623 -DE/DX = 0.0 ! ! R3 R(2,4) 2.1536 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.2317 -DE/DX = -0.0001 ! ! A2 L(1,2,4,3,-1) 165.4466 -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 0.105670D+01 0.268586D+01 0.895908D+01 x 0.474549D+00 0.120618D+01 0.402339D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.944150D+00 -0.239979D+01 -0.800483D+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 0.309240D+02 0.458247D+01 0.509869D+01 aniso 0.114138D+02 0.169135D+01 0.188188D+01 xx 0.274850D+02 0.407286D+01 0.453167D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.267658D+02 0.396629D+01 0.441309D+01 zx 0.875699D-01 0.129765D-01 0.144383D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.385212D+02 0.570826D+01 0.635130D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.08603259 0.00000000 0.24645911 1 0.60070857 -0.00000000 -1.49783053 1 1.44382027 -0.00000000 1.22942453 17 2.99530854 -0.00000000 -4.78847619 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105670D+01 0.268586D+01 0.895908D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105670D+01 0.268586D+01 0.895908D+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 0.309240D+02 0.458247D+01 0.509869D+01 aniso 0.114138D+02 0.169135D+01 0.188188D+01 xx 0.297811D+02 0.441310D+01 0.491024D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.267658D+02 0.396629D+01 0.441309D+01 zx -0.448056D+01 -0.663950D+00 -0.738744D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.362252D+02 0.536802D+01 0.597273D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1-)\ESSELMAN\25 -Jul-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\H2OCl(-1) chloride water dimer Cs\\-1,1\O,0.01789261 45,0.,-0.1369745722\H,-0.071930054,0.,0.8509509536\H,0.9748259654,0.,- 0.2381708628\Cl,0.278261272,0.,2.9758807452\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-536.7886832\RMSD=2.564e-09\RMSF=2.627e-05\ZeroPoint=0.0 231911\Thermal=0.027045\ETot=-536.7616382\HTot=-536.760694\GTot=-536.7 903038\Dipole=0.4745491,0.,-0.9441497\DipoleDeriv=-0.3904089,0.,0.0559 261,0.,-0.6892635,0.,0.038099,0.,-1.2133075,0.2035428,0.,-0.0062312,0. ,0.2399845,0.,0.0391367,0.,1.0674144,0.0726832,0.,-0.0002987,0.,0.3158 636,0.,-0.0684312,0.,0.3064223,-0.8858171,0.,-0.0493961,0.,-0.8665846, 0.,-0.0088045,0.,-1.1605292\Polar=27.4850485,0.,26.7658403,0.0875699,0 .,38.5212445\Quadrupole=3.760061,2.3198727,-6.0799337,0.,-3.1925902,0. \PG=CS [SG(Cl1H2O1)]\NImag=0\\0.56294423,0.,0.01495870,-0.07198659,0., 0.46173816,-0.05256821,0.,0.00145540,0.07182186,0.,-0.01729656,0.,0.,0 .01995510,0.05266681,0.,-0.39087530,-0.05312554,0.,0.39099550,-0.51499 084,0.,0.07342512,-0.01320061,0.,-0.00336526,0.52804340,0.,-0.00305215 ,0.,0.,0.00355044,0.,0.,0.00061326,0.02044885,0.,-0.04539758,0.0505523 6,0.,-0.00732041,-0.06899715,0.,0.05208175,0.00461482,0.,-0.00289393,- 0.00605304,0.,0.00382400,0.00014804,0.,-0.00200407,0.00129017,0.,0.005 39001,0.,0.,-0.00620897,0.,0.,-0.00111155,0.,0.,0.00193051,-0.00112907 ,0.,-0.02546527,0.00111778,0.,0.00720021,-0.00106271,0.,0.00063624,0.0 0107400,0.,0.01762882\\0.00006680,0.,0.00000057,-0.00002458,0.,0.00002 926,-0.00003929,0.,-0.00002833,-0.00000292,0.,-0.00000150\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:08:37 2026.