Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672884/Gau-4199.inp" -scrdir="/scratch/webmo-13362/672884/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4200. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- H2OCl(+1) protonated hypochlorous acid -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.05 B2 1.05 B3 1.72 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! R3 R(1,4) 1.72 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 3 1 0 0.989949 0.000000 -0.350000 4 17 0 -0.810816 -1.404374 -0.573333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 0.000000 4 Cl 1.720000 2.294537 2.294537 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.036665 1.057037 0.000000 2 1 0 0.458310 1.407037 0.857321 3 1 0 0.458310 1.407037 -0.857321 4 17 0 -0.036665 -0.662963 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 266.3240002 13.4827895 13.1101563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.0554384901 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.38D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. 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) = -536.258528226 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.88034 -19.57915 -9.78884 -7.56177 -7.53994 Alpha occ. eigenvalues -- -7.53946 -1.43449 -1.10354 -0.91527 -0.83568 Alpha occ. eigenvalues -- -0.75838 -0.59923 -0.58314 Alpha virt. eigenvalues -- -0.38927 -0.26361 -0.21295 -0.12752 -0.09856 Alpha virt. eigenvalues -- -0.07760 -0.06918 -0.05289 -0.03574 -0.03101 Alpha virt. eigenvalues -- 0.05053 0.11595 0.16759 0.19525 0.20180 Alpha virt. eigenvalues -- 0.20540 0.22332 0.24557 0.24927 0.25606 Alpha virt. eigenvalues -- 0.36705 0.61974 0.67565 0.68536 0.77122 Alpha virt. eigenvalues -- 0.85581 0.97869 1.08699 1.24956 1.26031 Alpha virt. eigenvalues -- 1.33006 1.53954 1.64497 1.66217 1.86045 Alpha virt. eigenvalues -- 2.00294 2.00903 2.04455 2.05792 2.10454 Alpha virt. eigenvalues -- 2.16344 2.16709 2.20186 2.25232 2.35804 Alpha virt. eigenvalues -- 2.51100 2.57245 4.56271 4.82910 5.14681 Alpha virt. eigenvalues -- 6.44546 6.49005 6.49574 6.72924 6.74120 Alpha virt. eigenvalues -- 9.36930 25.49925 25.54059 26.25431 49.42891 Alpha virt. eigenvalues -- 215.32254 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.469096 0.307427 0.307427 0.024463 2 H 0.307427 0.300608 -0.017358 -0.007217 3 H 0.307427 -0.017358 0.300608 -0.007217 4 Cl 0.024463 -0.007217 -0.007217 16.714639 Mulliken charges: 1 1 O -0.108412 2 H 0.416540 3 H 0.416540 4 Cl 0.275332 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.724668 4 Cl 0.275332 Electronic spatial extent (au): = 107.4595 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9180 Y= 3.7295 Z= -0.0000 Tot= 4.1938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9603 YY= -6.7889 ZZ= -13.7065 XY= 3.3877 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4751 YY= 5.6963 ZZ= -1.2212 XY= 3.3877 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1752 YYY= 10.0819 ZZZ= 0.0000 XYY= 4.7360 XXY= 2.8834 XXZ= 0.0000 XZZ= 2.1336 YZZ= 7.3583 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9705 YYYY= -60.0566 ZZZZ= -15.7704 XXXY= -0.6776 XXXZ= -0.0000 YYYX= 5.7825 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -15.7090 XXZZ= -5.2626 YYZZ= -9.5408 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.2771 N-N= 5.805543849009D+01 E-N=-1.381863147802D+03 KE= 5.348356281651D+02 Symmetry A' KE= 4.847584552336D+02 Symmetry A" KE= 5.007717293147D+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 0.048755446 0.014345463 0.034475306 2 1 0.001307423 0.000583654 -0.043626017 3 1 -0.040695195 0.000583654 0.015774656 4 17 -0.009367673 -0.015512770 -0.006623945 ------------------------------------------------------------------- Cartesian Forces: Max 0.048755446 RMS 0.025745982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043626011 RMS 0.024453129 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.39877 R2 0.00000 0.39877 R3 0.00000 0.00000 0.33587 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00370 ITU= 0 Eigenvalues --- 0.05179 0.16000 0.16000 0.33587 0.39877 Eigenvalues --- 0.39877 RFO step: Lambda=-1.04195838D-02 EMin= 5.17919407D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05373253 RMS(Int)= 0.00033441 Iteration 2 RMS(Cart)= 0.00023296 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001144 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.04363 0.00000 -0.10662 -0.10662 1.87760 R2 1.98421 -0.04363 0.00000 -0.10662 -0.10662 1.87760 R3 3.25033 0.01929 0.00000 0.05571 0.05571 3.30603 A1 1.91063 -0.00165 0.00000 -0.01094 -0.01096 1.89968 A2 1.91063 0.00147 0.00000 0.00803 0.00802 1.91865 A3 1.91063 0.00147 0.00000 0.00803 0.00802 1.91865 D1 -2.09440 0.00022 0.00000 0.00356 0.00355 -2.09085 Item Value Threshold Converged? Maximum Force 0.043626 0.000450 NO RMS Force 0.024453 0.000300 NO Maximum Displacement 0.082563 0.001800 NO RMS Displacement 0.053632 0.001200 NO Predicted change in Energy=-5.345752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.018022 0.003347 0.012743 2 1 0 0.023466 0.003326 1.006309 3 1 0 0.956580 0.003326 -0.313313 4 17 0 -0.818933 -1.414374 -0.579073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.993581 0.000000 3 H 0.993581 1.616201 0.000000 4 Cl 1.749478 2.287564 2.287564 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034701 1.076435 -0.000000 2 1 0 0.433769 1.415128 0.808100 3 1 0 0.433769 1.415128 -0.808100 4 17 0 -0.034701 -0.673043 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 299.0209912 13.0895756 12.7776792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.8510044388 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001957 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (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') 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=14679726. 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) = -536.264798576 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.011065388 0.006233903 0.007824411 2 1 -0.001849389 -0.000311217 -0.005827354 3 1 -0.006110545 -0.000311217 0.000198830 4 17 -0.003105453 -0.005611470 -0.002195887 ------------------------------------------------------------------- Cartesian Forces: Max 0.011065388 RMS 0.005349692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006775848 RMS 0.004171108 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= -6.27D-03 DEPred=-5.35D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8465D-01 Trust test= 1.17D+00 RLast= 1.62D-01 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38214 R2 -0.01662 0.38214 R3 0.02490 0.02490 0.31908 A1 0.00815 0.00815 -0.00190 0.16118 A2 -0.00620 -0.00620 0.00147 -0.00089 0.16067 A3 -0.00620 -0.00620 0.00147 -0.00089 0.00067 D1 -0.00469 -0.00469 0.00155 -0.00045 0.00034 A3 D1 A3 0.16067 D1 0.00034 0.00384 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05102 0.16000 0.16088 0.30097 0.38539 Eigenvalues --- 0.39877 RFO step: Lambda=-1.69424221D-04 EMin= 5.10192562D-02 Quartic linear search produced a step of 0.14627. Iteration 1 RMS(Cart)= 0.00868652 RMS(Int)= 0.00011150 Iteration 2 RMS(Cart)= 0.00011656 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000237 ClnCor: largest displacement from symmetrization is 5.70D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87760 -0.00584 -0.01560 0.00035 -0.01524 1.86235 R2 1.87760 -0.00584 -0.01560 0.00035 -0.01524 1.86235 R3 3.30603 0.00678 0.00815 0.01384 0.02199 3.32802 A1 1.89968 0.00197 -0.00160 0.02395 0.02235 1.92202 A2 1.91865 -0.00123 0.00117 -0.00665 -0.00548 1.91317 A3 1.91865 -0.00123 0.00117 -0.00665 -0.00548 1.91317 D1 -2.09085 -0.00089 0.00052 -0.02123 -0.02070 -2.11155 Item Value Threshold Converged? Maximum Force 0.006776 0.000450 NO RMS Force 0.004171 0.000300 NO Maximum Displacement 0.015351 0.001800 NO RMS Displacement 0.008689 0.001200 NO Predicted change in Energy=-2.237203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.026145 0.005681 0.018488 2 1 0 0.020530 0.003673 1.003985 3 1 0 0.953410 0.003673 -0.315306 4 17 0 -0.820951 -1.417401 -0.580500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985516 0.000000 3 H 0.985516 1.615795 0.000000 4 Cl 1.761114 2.288697 2.288697 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033870 1.084341 0.000000 2 1 0 0.423375 1.415203 0.807898 3 1 0 0.423375 1.415203 -0.807898 4 17 0 -0.033870 -0.676773 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 302.1983726 12.9457014 12.6353449 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.6451263579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000741 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. 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) = -536.265028522 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.001176259 0.002532930 0.000831741 2 1 -0.000401517 -0.000228137 0.000474533 3 1 0.000313555 -0.000228137 -0.000536732 4 17 -0.001088297 -0.002076656 -0.000769542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532930 RMS 0.001134941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002463270 RMS 0.001017798 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= -2.30D-04 DEPred=-2.24D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.1508D-01 1.3201D-01 Trust test= 1.03D+00 RLast= 4.40D-02 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44169 R2 0.04293 0.44169 R3 0.03100 0.03100 0.26923 A1 0.02972 0.02972 -0.03743 0.14078 A2 -0.00212 -0.00212 0.00352 0.00184 0.16082 A3 -0.00212 -0.00212 0.00352 0.00184 0.00082 D1 0.01437 0.01437 -0.01026 -0.00379 0.00198 A3 D1 A3 0.16082 D1 0.00198 0.00602 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05057 0.14266 0.16000 0.26880 0.39877 Eigenvalues --- 0.49470 RFO step: Lambda=-2.15253296D-05 EMin= 5.05720623D-02 Quartic linear search produced a step of 0.15972. Iteration 1 RMS(Cart)= 0.00305213 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 ClnCor: largest displacement from symmetrization is 6.42D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86235 0.00048 -0.00243 0.00250 0.00007 1.86242 R2 1.86235 0.00048 -0.00243 0.00250 0.00007 1.86242 R3 3.32802 0.00246 0.00351 0.00633 0.00984 3.33786 A1 1.92202 0.00050 0.00357 0.00125 0.00481 1.92684 A2 1.91317 -0.00049 -0.00088 -0.00299 -0.00387 1.90930 A3 1.91317 -0.00049 -0.00088 -0.00299 -0.00387 1.90930 D1 -2.11155 0.00001 -0.00331 0.00223 -0.00108 -2.11263 Item Value Threshold Converged? Maximum Force 0.002463 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.004830 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-1.529686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027502 0.008237 0.019447 2 1 0 0.019500 0.003333 1.004954 3 1 0 0.953979 0.003333 -0.316600 4 17 0 -0.821847 -1.419278 -0.581134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985551 0.000000 3 H 0.985551 1.618566 0.000000 4 Cl 1.766321 2.290712 2.290712 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033885 1.087885 -0.000000 2 1 0 0.423565 1.415164 0.809283 3 1 0 0.423565 1.415164 -0.809283 4 17 0 -0.033885 -0.678436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 301.2810944 12.8790960 12.5706547 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.5168707480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.68D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. 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) = -536.265047767 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000120764 0.000900405 -0.000085393 2 1 0.000041014 -0.000143940 0.000359906 3 1 0.000352994 -0.000143940 -0.000081301 4 17 -0.000273243 -0.000612525 -0.000193212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900405 RMS 0.000367837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692128 RMS 0.000347368 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.92D-05 DEPred=-1.53D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.1508D-01 3.6883D-02 Trust test= 1.26D+00 RLast= 1.23D-02 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.42135 R2 0.02258 0.42135 R3 0.00615 0.00615 0.21010 A1 0.00692 0.00692 -0.02061 0.13958 A2 -0.00031 -0.00031 0.02726 0.00005 0.15472 A3 -0.00031 -0.00031 0.02726 0.00005 -0.00528 D1 0.00831 0.00831 -0.01208 -0.01176 0.00231 A3 D1 A3 0.15472 D1 0.00231 0.00693 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05311 0.12556 0.16000 0.23237 0.39877 Eigenvalues --- 0.44440 RFO step: Lambda=-2.47869449D-06 EMin= 5.31134642D-02 Quartic linear search produced a step of 0.36606. Iteration 1 RMS(Cart)= 0.00187478 RMS(Int)= 0.00000917 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86242 0.00036 0.00002 0.00065 0.00067 1.86310 R2 1.86242 0.00036 0.00002 0.00065 0.00067 1.86310 R3 3.33786 0.00069 0.00360 0.00065 0.00425 3.34211 A1 1.92684 0.00001 0.00176 -0.00258 -0.00083 1.92600 A2 1.90930 -0.00018 -0.00142 -0.00154 -0.00297 1.90633 A3 1.90930 -0.00018 -0.00142 -0.00154 -0.00297 1.90633 D1 -2.11263 0.00021 -0.00040 0.00510 0.00469 -2.10795 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.004242 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-2.689304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027226 0.010482 0.019251 2 1 0 0.019603 0.002603 1.005098 3 1 0 0.954150 0.002603 -0.316550 4 17 0 -0.821845 -1.420062 -0.581132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985908 0.000000 3 H 0.985908 1.618682 0.000000 4 Cl 1.768570 2.290882 2.290882 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034073 1.089497 -0.000000 2 1 0 0.425917 1.414134 0.809341 3 1 0 0.425917 1.414134 -0.809341 4 17 0 -0.034073 -0.679073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 300.5044414 12.8511954 12.5453053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.4613588819 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000187 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. 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) = -536.265050906 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000190139 0.000108133 -0.000134449 2 1 0.000088247 -0.000028812 0.000090321 3 1 0.000114571 -0.000028812 0.000053094 4 17 -0.000012680 -0.000050509 -0.000008966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190139 RMS 0.000092315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095566 RMS 0.000069632 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.14D-06 DEPred=-2.69D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 8.1508D-01 2.3090D-02 Trust test= 1.17D+00 RLast= 7.70D-03 DXMaxT set to 4.85D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40529 R2 0.00653 0.40529 R3 0.00789 0.00789 0.20612 A1 0.03041 0.03041 0.02812 0.13717 A2 0.00708 0.00708 0.04486 -0.01623 0.14456 A3 0.00708 0.00708 0.04486 -0.01623 -0.01544 D1 0.00574 0.00574 0.00965 -0.01070 -0.00203 A3 D1 A3 0.14456 D1 -0.00203 0.00856 ITU= 1 1 1 1 0 Eigenvalues --- 0.04368 0.13834 0.16000 0.22570 0.39877 Eigenvalues --- 0.41391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.89510601D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29847 -0.29847 Iteration 1 RMS(Cart)= 0.00062197 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 7.48D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86310 0.00009 0.00020 0.00009 0.00029 1.86338 R2 1.86310 0.00009 0.00020 0.00009 0.00029 1.86338 R3 3.34211 0.00005 0.00127 -0.00073 0.00054 3.34265 A1 1.92600 -0.00008 -0.00025 -0.00099 -0.00124 1.92476 A2 1.90633 0.00000 -0.00089 0.00030 -0.00059 1.90575 A3 1.90633 0.00000 -0.00089 0.00030 -0.00059 1.90575 D1 -2.10795 0.00010 0.00140 0.00084 0.00224 -2.10571 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.946201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9859 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9859 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7686 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3519 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.2249 -DE/DX = 0.0 ! ! A3 A(3,1,4) 109.2249 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.7764 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027226 0.010482 0.019251 2 1 0 0.019603 0.002603 1.005098 3 1 0 0.954150 0.002603 -0.316550 4 17 0 -0.821845 -1.420062 -0.581132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985908 0.000000 3 H 0.985908 1.618682 0.000000 4 Cl 1.768570 2.290882 2.290882 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034073 1.089497 -0.000000 2 1 0 0.425917 1.414134 0.809341 3 1 0 0.425917 1.414134 -0.809341 4 17 0 -0.034073 -0.679073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 300.5044414 12.8511954 12.5453053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.88947 -19.57571 -9.79692 -7.57025 -7.54795 Alpha occ. eigenvalues -- -7.54750 -1.44682 -1.11111 -0.93980 -0.83898 Alpha occ. eigenvalues -- -0.75926 -0.60582 -0.59137 Alpha virt. eigenvalues -- -0.40986 -0.24633 -0.18449 -0.12621 -0.09828 Alpha virt. eigenvalues -- -0.07565 -0.06958 -0.04802 -0.03837 -0.03563 Alpha virt. eigenvalues -- 0.05366 0.12760 0.16646 0.19003 0.20157 Alpha virt. eigenvalues -- 0.20662 0.22469 0.24394 0.25090 0.27273 Alpha virt. eigenvalues -- 0.35306 0.61401 0.66842 0.67714 0.75208 Alpha virt. eigenvalues -- 0.85174 0.96812 1.07195 1.28314 1.29165 Alpha virt. eigenvalues -- 1.36425 1.52968 1.66026 1.68078 1.90223 Alpha virt. eigenvalues -- 2.00291 2.01179 2.04633 2.05234 2.12511 Alpha virt. eigenvalues -- 2.15526 2.16536 2.21035 2.25247 2.41550 Alpha virt. eigenvalues -- 2.58012 2.58859 4.56111 4.90544 5.37482 Alpha virt. eigenvalues -- 6.43331 6.48187 6.50410 6.70033 6.70134 Alpha virt. eigenvalues -- 9.33760 25.48595 25.52458 26.22099 49.46352 Alpha virt. eigenvalues -- 215.29071 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.386696 0.327581 0.327581 0.035666 2 H 0.327581 0.301677 -0.018812 -0.001585 3 H 0.327581 -0.018812 0.301677 -0.001585 4 Cl 0.035666 -0.001585 -0.001585 16.672257 Mulliken charges: 1 1 O -0.077524 2 H 0.391139 3 H 0.391139 4 Cl 0.295247 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.704753 4 Cl 0.295247 Electronic spatial extent (au): = 110.2928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7649 Y= 3.4794 Z= -0.0000 Tot= 3.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0320 YY= -6.5872 ZZ= -14.0777 XY= 3.1579 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4664 YY= 5.9785 ZZ= -1.5121 XY= 3.1579 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0715 YYY= 9.8955 ZZZ= -0.0000 XYY= 4.4556 XXY= 2.6990 XXZ= -0.0000 XZZ= 1.7791 YZZ= 6.7774 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7400 YYYY= -62.0794 ZZZZ= -15.9530 XXXY= -0.6357 XXXZ= -0.0000 YYYX= 5.5560 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.3823 XXZZ= -5.3519 YYZZ= -10.7338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8503 N-N= 5.746135888190D+01 E-N=-1.380573795997D+03 KE= 5.349425006566D+02 Symmetry A' KE= 4.847583864399D+02 Symmetry A" KE= 5.018411421667D+01 B after Tr= -0.012189 0.021282 -0.008619 Rot= 0.999992 0.002346 -0.000000 -0.003318 Ang= 0.47 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=0.98590757 B2=0.98590757 B3=1.76856973 A1=110.35193468 A2=109.22493713 D1=120.08608515 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1+)\BESSELMAN\ 25-Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2OC l(+1) protonated hypochlorous acid\\1,1\O,0.0272256941,0.0104818421,0. 0192514729\H,0.0196033855,0.0026031292,1.0050980919\H,0.9541500306,0.0 026031292,-0.3165504482\Cl,-0.8218453924,-1.4200622197,-0.58113245\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-536.2650509\RMSD=7.353e-09\RMSF= 9.232e-05\Dipole=1.1157799,0.698968,0.7889756\Quadrupole=0.6901747,-0. 473155,-0.2170197,3.6070298,1.2829665,2.5505552\PG=CS [SG(Cl1O1),X(H2) ]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 2 minutes 0.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:15:57 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.chk" -------------------------------------- H2OCl(+1) protonated hypochlorous acid -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0272256941,0.0104818421,0.0192514729 H,0,0.0196033855,0.0026031292,1.0050980919 H,0,0.9541500306,0.0026031292,-0.3165504482 Cl,0,-0.8218453924,-1.4200622197,-0.58113245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9859 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9859 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7686 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.3519 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2249 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 109.2249 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.7764 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 0.027226 0.010482 0.019251 2 1 0 0.019603 0.002603 1.005098 3 1 0 0.954150 0.002603 -0.316550 4 17 0 -0.821845 -1.420062 -0.581132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985908 0.000000 3 H 0.985908 1.618682 0.000000 4 Cl 1.768570 2.290882 2.290882 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034073 1.089497 -0.000000 2 1 0 0.425917 1.414134 0.809341 3 1 0 0.425917 1.414134 -0.809341 4 17 0 -0.034073 -0.679073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 300.5044414 12.8511954 12.5453053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.4613588819 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/672884/Gau-4200.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=14679726. 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) = -536.265050906 A.U. after 1 cycles NFock= 1 Conv=0.33D-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= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 74 NOA= 13 NOB= 13 NVA= 61 NVB= 61 **** Warning!!: The largest alpha MO coefficient is 0.10135660D+02 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=14641505. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.61D-15 8.33D-09 XBig12= 1.97D+01 3.14D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.61D-15 8.33D-09 XBig12= 3.67D+00 5.34D-01. 12 vectors produced by pass 2 Test12= 6.61D-15 8.33D-09 XBig12= 5.24D-02 4.40D-02. 12 vectors produced by pass 3 Test12= 6.61D-15 8.33D-09 XBig12= 4.22D-04 5.40D-03. 12 vectors produced by pass 4 Test12= 6.61D-15 8.33D-09 XBig12= 1.71D-06 3.98D-04. 8 vectors produced by pass 5 Test12= 6.61D-15 8.33D-09 XBig12= 3.87D-09 1.85D-05. 4 vectors produced by pass 6 Test12= 6.61D-15 8.33D-09 XBig12= 6.05D-12 7.50D-07. 1 vectors produced by pass 7 Test12= 6.61D-15 8.33D-09 XBig12= 5.72D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 73 with 12 vectors. Isotropic polarizability for W= 0.000000 16.78 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.88947 -19.57571 -9.79692 -7.57025 -7.54795 Alpha occ. eigenvalues -- -7.54750 -1.44682 -1.11111 -0.93980 -0.83898 Alpha occ. eigenvalues -- -0.75926 -0.60582 -0.59137 Alpha virt. eigenvalues -- -0.40986 -0.24633 -0.18449 -0.12621 -0.09828 Alpha virt. eigenvalues -- -0.07565 -0.06958 -0.04802 -0.03837 -0.03563 Alpha virt. eigenvalues -- 0.05366 0.12760 0.16646 0.19003 0.20157 Alpha virt. eigenvalues -- 0.20662 0.22469 0.24394 0.25090 0.27273 Alpha virt. eigenvalues -- 0.35306 0.61401 0.66842 0.67714 0.75208 Alpha virt. eigenvalues -- 0.85174 0.96812 1.07195 1.28314 1.29165 Alpha virt. eigenvalues -- 1.36425 1.52968 1.66026 1.68078 1.90223 Alpha virt. eigenvalues -- 2.00291 2.01179 2.04633 2.05234 2.12511 Alpha virt. eigenvalues -- 2.15526 2.16536 2.21035 2.25247 2.41550 Alpha virt. eigenvalues -- 2.58012 2.58859 4.56111 4.90544 5.37482 Alpha virt. eigenvalues -- 6.43331 6.48187 6.50410 6.70033 6.70134 Alpha virt. eigenvalues -- 9.33760 25.48594 25.52458 26.22099 49.46352 Alpha virt. eigenvalues -- 215.29071 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.386696 0.327581 0.327581 0.035666 2 H 0.327581 0.301677 -0.018812 -0.001585 3 H 0.327581 -0.018812 0.301677 -0.001585 4 Cl 0.035666 -0.001585 -0.001585 16.672257 Mulliken charges: 1 1 O -0.077525 2 H 0.391139 3 H 0.391139 4 Cl 0.295247 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.704753 4 Cl 0.295247 APT charges: 1 1 O -0.350877 2 H 0.419614 3 H 0.419614 4 Cl 0.511648 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.488352 4 Cl 0.511648 Electronic spatial extent (au): = 110.2928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7649 Y= 3.4794 Z= -0.0000 Tot= 3.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0320 YY= -6.5872 ZZ= -14.0777 XY= 3.1579 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4664 YY= 5.9785 ZZ= -1.5121 XY= 3.1579 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0715 YYY= 9.8955 ZZZ= -0.0000 XYY= 4.4556 XXY= 2.6990 XXZ= 0.0000 XZZ= 1.7791 YZZ= 6.7774 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7400 YYYY= -62.0794 ZZZZ= -15.9530 XXXY= -0.6357 XXXZ= -0.0000 YYYX= 5.5560 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -16.3823 XXZZ= -5.3519 YYZZ= -10.7338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8503 N-N= 5.746135888190D+01 E-N=-1.380573799890D+03 KE= 5.349425022613D+02 Symmetry A' KE= 4.847583875527D+02 Symmetry A" KE= 5.018411470854D+01 Exact polarizability: 12.961 0.920 23.330 0.000 -0.000 14.061 Approx polarizability: 17.823 1.064 37.406 -0.000 0.000 19.841 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 --- -36.4770 -0.0034 -0.0012 0.0036 6.3090 7.7012 Low frequencies --- 647.3086 860.3958 1042.0388 Diagonal vibrational polarizability: 6.3851156 4.8952667 0.9396421 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 -- 647.3086 860.3957 1042.0388 Red. masses -- 10.6472 1.1630 1.0780 Frc consts -- 2.6285 0.5072 0.6897 IR Inten -- 32.5107 203.8822 3.6650 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.65 0.00 0.09 0.00 0.00 -0.00 -0.00 0.06 2 1 0.45 0.18 -0.08 -0.49 0.50 0.11 -0.08 0.68 -0.15 3 1 0.45 0.18 0.08 -0.49 0.50 -0.11 0.08 -0.68 -0.15 4 17 0.00 -0.31 -0.00 -0.01 -0.03 -0.00 0.00 0.00 -0.02 4 5 6 A' A' A" Frequencies -- 1605.9403 3524.6557 3606.4168 Red. masses -- 1.0755 1.0422 1.0901 Frc consts -- 1.6342 7.6284 8.3535 IR Inten -- 103.8217 321.9210 410.2316 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.06 -0.00 -0.04 -0.03 0.00 -0.00 -0.00 -0.07 2 1 0.34 0.47 -0.40 0.31 0.23 0.59 0.33 0.22 0.58 3 1 0.34 0.47 0.40 0.31 0.23 -0.59 -0.33 -0.22 0.58 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 -- 6.005706 140.433722 143.857894 X 0.035561 0.000000 0.999368 Y 0.999368 0.000000 -0.035561 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.42194 0.61676 0.60208 Rotational constants (GHZ): 300.50444 12.85120 12.54531 Zero-point vibrational energy 67509.8 (Joules/Mol) 16.13523 (Kcal/Mol) Vibrational temperatures: 931.33 1237.92 1499.26 2310.59 5071.19 (Kelvin) 5188.83 Zero-point correction= 0.025713 (Hartree/Particle) Thermal correction to Energy= 0.028779 Thermal correction to Enthalpy= 0.029723 Thermal correction to Gibbs Free Energy= 0.002220 Sum of electronic and zero-point Energies= -536.239338 Sum of electronic and thermal Energies= -536.236272 Sum of electronic and thermal Enthalpies= -536.235328 Sum of electronic and thermal Free Energies= -536.262831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.059 7.836 57.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.824 Rotational 0.889 2.981 19.434 Vibrational 16.281 1.875 0.625 Q Log10(Q) Ln(Q) Total Bot 0.952154D-01 -1.021293 -2.351614 Total V=0 0.639605D+11 10.805912 24.881531 Vib (Bot) 0.159317D-11 -11.797738 -27.165295 Vib (V=0) 0.107020D+01 0.029467 0.067850 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151570D+08 7.180615 16.533976 Rotational 0.394303D+04 3.595830 8.279705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000190134 0.000108182 -0.000134445 2 1 0.000088244 -0.000028815 0.000090330 3 1 0.000114579 -0.000028815 0.000053087 4 17 -0.000012688 -0.000050552 -0.000008972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190134 RMS 0.000092322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095574 RMS 0.000069641 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 0.45647 R2 0.00019 0.45647 R3 0.00406 0.00406 0.20027 A1 0.00770 0.00770 -0.01262 0.05423 A2 -0.00360 0.00432 0.02582 -0.04197 0.11518 A3 0.00432 -0.00360 0.02582 -0.04197 -0.01822 D1 -0.00987 -0.00987 -0.01625 -0.01488 -0.00813 A3 D1 A3 0.11518 D1 -0.00813 0.02818 ITU= 0 Eigenvalues --- 0.03762 0.12168 0.13321 0.21943 0.45647 Eigenvalues --- 0.45758 Angle between quadratic step and forces= 41.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074410 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 8.78D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86310 0.00009 0.00000 0.00028 0.00028 1.86337 R2 1.86310 0.00009 0.00000 0.00028 0.00028 1.86337 R3 3.34211 0.00005 0.00000 0.00051 0.00051 3.34262 A1 1.92600 -0.00008 0.00000 -0.00160 -0.00160 1.92441 A2 1.90633 0.00000 0.00000 -0.00060 -0.00060 1.90573 A3 1.90633 0.00000 0.00000 -0.00060 -0.00060 1.90573 D1 -2.10795 0.00010 0.00000 0.00269 0.00269 -2.10525 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-2.288746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9859 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9859 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.7686 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.3519 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.2249 -DE/DX = 0.0 ! ! A3 A(3,1,4) 109.2249 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.7764 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153493D+01 0.390140D+01 0.130137D+02 x 0.111578D+01 0.283603D+01 0.945998D+01 y 0.698967D+00 0.177660D+01 0.592609D+01 z 0.788976D+00 0.200538D+01 0.668921D+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 0.167841D+02 0.248715D+01 0.276733D+01 aniso 0.999353D+01 0.148089D+01 0.164771D+01 xx 0.163012D+02 0.241559D+01 0.268770D+01 yx 0.425866D+01 0.631069D+00 0.702159D+00 yy 0.188700D+02 0.279625D+01 0.311125D+01 zx 0.158399D+01 0.234723D+00 0.261165D+00 zy 0.301133D+01 0.446233D+00 0.496501D+00 zz 0.151811D+02 0.224961D+01 0.250303D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00271592 -0.01072052 0.06511958 1 -1.35765574 -0.86877472 1.00546843 1 1.60753664 -0.11757805 1.00546843 17 0.37401220 -1.47633522 -2.91545554 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153493D+01 0.390140D+01 0.130137D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153493D+01 0.390140D+01 0.130137D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.167841D+02 0.248715D+01 0.276733D+01 aniso 0.999353D+01 0.148089D+01 0.164771D+01 xx 0.140779D+02 0.208614D+01 0.232114D+01 yx -0.664988D-01 -0.985410D-02 -0.109642D-01 yy 0.143236D+02 0.212254D+01 0.236164D+01 zx -0.893909D+00 -0.132464D+00 -0.147386D+00 zy 0.352852D+01 0.522872D+00 0.581774D+00 zz 0.219508D+02 0.325278D+01 0.361920D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-311+G(2d,p)\Cl1H2O1(1+)\BESSELMAN\ 25-Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\H2OCl(+1) protonated hypochlorous acid\\1,1\O,0.02 72256941,0.0104818421,0.0192514729\H,0.0196033855,0.0026031292,1.00509 80919\H,0.9541500306,0.0026031292,-0.3165504482\Cl,-0.8218453924,-1.42 00622197,-0.58113245\\Version=ES64L-G16RevC.01\State=1-A'\HF=-536.2650 509\RMSD=3.263e-09\RMSF=9.232e-05\ZeroPoint=0.0257131\Thermal=0.028778 5\ETot=-536.2362724\HTot=-536.2353282\GTot=-536.2628305\Dipole=1.11578 02,0.6989674,0.7889757\DipoleDeriv=-0.3801465,-0.2474509,-0.0405268,-0 .1168355,-0.3209941,-0.0826152,-0.0405268,-0.1749742,-0.3514897,0.3269 767,-0.088775,-0.0430578,-0.0642836,0.3347854,0.0129481,0.0462875,0.13 92688,0.5970811,0.5680845,0.1017122,-0.038957,-0.0092203,0.3347854,-0. 0649232,-0.1283022,-0.1301208,0.3559733,0.4850853,0.2345136,0.1225415, 0.1903394,0.6514233,0.1345903,0.1225415,0.1658262,0.3984353\Polar=16.3 011983,4.2586639,18.8700229,1.5839901,3.0113301,15.1811482\Quadrupole= 0.6901744,-0.4731543,-0.2170201,3.6070304,1.2829667,2.5505557\PG=CS [S G(Cl1O1),X(H2)]\NImag=0\\0.51067938,0.07205047,0.15022497,-0.11354074, 0.05094737,0.59096481,-0.05389112,-0.01626248,-0.01390985,0.04911550,- 0.01709056,-0.02140077,0.02645784,0.01726010,0.02882766,0.01969435,-0. 00063611,-0.44832459,-0.01290747,-0.00203780,0.45629063,-0.40268075,-0 .00602056,0.14301011,0.00598053,0.00473610,-0.00234640,0.40293609,0.01 924784,-0.02140077,-0.02493241,0.00031456,0.00039965,0.00491218,0.0038 3211,0.02882766,0.10940591,-0.01512037,-0.09953496,0.03933410,-0.00134 082,-0.00709659,-0.13800194,0.01695224,0.10247004,-0.05410751,-0.04976 744,-0.01555952,-0.00120491,-0.00490564,-0.00444048,-0.00623587,-0.023 39452,-0.01073807,0.06154829,-0.07420775,-0.10742342,-0.05247280,-0.00 131219,-0.00782654,-0.00223828,-0.00254766,-0.00782654,-0.00049105,0.0 7806760,0.12307651,-0.01555952,-0.03519089,-0.04310526,-0.01251679,-0. 02307922,-0.00086945,-0.00266176,0.00306799,0.00416152,0.03073807,0.05 520213,0.03981319\\0.00019013,-0.00010818,0.00013445,-0.00008824,0.000 02882,-0.00009033,-0.00011458,0.00002882,-0.00005309,0.00001269,0.0000 5055,0.00000897\\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 1 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:16:04 2021.