Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556337/Gau-7143.inp" -scrdir="/scratch/webmo-13362/556337/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7144. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --- HCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Variables: B1 1.31 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.31 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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.310000 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.237222 2 17 0 0.000000 0.000000 0.072778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 300.6277991 300.6277991 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.8671851799 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 H 1 1.4430 1.100 0.000000 0.000000 -1.237222 2 Cl 2 1.9735 1.100 0.000000 0.000000 0.072778 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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. Inv3: Mode=1 IEnd= 384492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 170 79. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 8.30D-16 for 320 288. Error on total polarization charges = 0.00733 SCF Done: E(RB3LYP) = -460.799214139 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55582 -9.47347 -7.23734 -7.22745 -7.22745 Alpha occ. eigenvalues -- -0.84465 -0.47042 -0.33283 -0.33283 Alpha virt. eigenvalues -- 0.01558 0.37085 0.40972 0.43318 0.43318 Alpha virt. eigenvalues -- 0.69103 0.83476 0.83476 0.86351 0.86351 Alpha virt. eigenvalues -- 1.16047 4.20192 Condensed to atoms (all electrons): 1 2 1 H 0.479858 0.247520 2 Cl 0.247520 17.025101 Mulliken charges: 1 1 H 0.272621 2 Cl -0.272621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl 0.000000 Electronic spatial extent (au): = 34.0550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7504 Tot= 1.7504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9606 YY= -13.9606 ZZ= -10.0990 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2872 YY= -1.2872 ZZ= 2.5744 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1783 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3730 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.6245 YYYY= -15.6245 ZZZZ= -13.7352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2082 XXZZ= -5.5775 YYZZ= -5.5775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.867185179878D+00 E-N=-1.108963296365D+03 KE= 4.593715704426D+02 Symmetry A1 KE= 3.679744883694D+02 Symmetry A2 KE=-1.031880474527D-50 Symmetry B1 KE= 4.569854103663D+01 Symmetry B2 KE= 4.569854103663D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 1 -0.000000000 -0.000000000 0.010725299 2 17 0.000000000 -0.000000000 -0.010725299 ------------------------------------------------------------------- Cartesian Forces: Max 0.010725299 RMS 0.006192254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010725299 RMS 0.010725299 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 R1 0.28975 ITU= 0 Eigenvalues --- 0.28975 RFO step: Lambda=-3.96455343D-04 EMin= 2.89754874D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02613785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47554 -0.01073 0.00000 -0.03696 -0.03696 2.43858 Item Value Threshold Converged? Maximum Force 0.010725 0.000450 NO RMS Force 0.010725 0.000300 NO Maximum Displacement 0.018482 0.001800 NO RMS Displacement 0.026138 0.001200 NO Predicted change in Energy=-1.984985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.009780 2 17 0 0.000000 0.000000 1.300220 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.218748 2 17 0 0.000000 0.000000 0.071691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 309.8108443 309.8108443 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9712795377 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 H 1 1.4430 1.100 0.000000 0.000000 -1.218748 2 Cl 2 1.9735 1.100 0.000000 0.000000 0.071691 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/556337/Gau-7144.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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. Inv3: Mode=1 IEnd= 384492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 228 59. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 9.64D-16 for 128 82. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -460.799408514 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0030 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 1 -0.000000000 0.000000000 -0.000415860 2 17 0.000000000 -0.000000000 0.000415860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415860 RMS 0.000240097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000415860 RMS 0.000415860 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.98D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.0454D-01 1.1089D-01 Trust test= 9.79D-01 RLast= 3.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.30140 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.30140 RFO step: Lambda= 0.00000000D+00 EMin= 3.01401580D-01 Quartic linear search produced a step of -0.03540. Iteration 1 RMS(Cart)= 0.00092536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43858 0.00042 0.00131 0.00000 0.00131 2.43989 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000416 0.000300 NO Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-2.861302D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.009434 2 17 0 0.000000 0.000000 1.300566 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.219402 2 17 0 0.000000 0.000000 0.071730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 309.4785948 309.4785948 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9675404410 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 H 1 1.4430 1.100 0.000000 0.000000 -1.219402 2 Cl 2 1.9735 1.100 0.000000 0.000000 0.071730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/556337/Gau-7144.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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. Inv3: Mode=1 IEnd= 384492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 86 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 9.73D-16 for 140 80. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -460.799408786 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0031 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 1 0.000000000 0.000000000 0.000000129 2 17 0.000000000 -0.000000000 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000129 RMS 0.000000075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000129 RMS 0.000000129 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -2.72D-07 DEPred=-2.86D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.31D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.31788 ITU= 0 1 Eigenvalues --- 0.31788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.25413046D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99969 0.00031 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43989 -0.00000 -0.00000 -0.00000 -0.00000 2.43988 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.627627D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.009434 2 17 0 0.000000 0.000000 1.300566 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.219402 2 17 0 0.000000 0.000000 0.071730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 309.4785948 309.4785948 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55497 -9.47309 -7.23689 -7.22704 -7.22704 Alpha occ. eigenvalues -- -0.84746 -0.47287 -0.33315 -0.33315 Alpha virt. eigenvalues -- 0.02219 0.36887 0.40587 0.43317 0.43317 Alpha virt. eigenvalues -- 0.69452 0.83379 0.83379 0.86327 0.86327 Alpha virt. eigenvalues -- 1.17797 4.20315 Condensed to atoms (all electrons): 1 2 1 H 0.479990 0.248584 2 Cl 0.248584 17.022842 Mulliken charges: 1 1 H 0.271426 2 Cl -0.271426 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 33.8913 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7323 Tot= 1.7323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9388 YY= -13.9388 ZZ= -10.1451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2646 YY= -1.2646 ZZ= 2.5291 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0863 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3908 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5899 YYYY= -15.5899 ZZZZ= -13.6861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1966 XXZZ= -5.5204 YYZZ= -5.5204 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.967540440954D+00 E-N=-1.109177488261D+03 KE= 4.593975454636D+02 Symmetry A1 KE= 3.679988607143D+02 Symmetry A2 KE=-3.095641423581D-50 Symmetry B1 KE= 4.569934237463D+01 Symmetry B2 KE= 4.569934237463D+01 B after Tr= 0.000000 0.000000 0.015847 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H Cl,1,B1 Variables: B1=1.29113174 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\Cl1H1\BESSELMAN\24-Dec-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivi ty\\HCl\\0,1\H,0.,0.,0.009434132\Cl,0.,0.,1.300565868\\Version=ES64L-G 16RevC.01\State=1-SG\HF=-460.7994088\RMSD=1.771e-09\RMSF=7.462e-08\Dip ole=0.,0.,-0.6815434\Quadrupole=-0.9401669,-0.9401669,1.8803338,0.,0., 0.\PG=C*V [C*(H1Cl1)]\\@ The archive entry for this job was punched. TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:56:53 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/556337/Gau-7144.chk" --- HCl --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.009434132 Cl,0,0.,0.,1.300565868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2911 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 1 0 0.000000 0.000000 0.009434 2 17 0 0.000000 0.000000 1.300566 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.219402 2 17 0 0.000000 0.000000 0.071730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 309.4785948 309.4785948 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9675404410 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 2. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 H 1 1.4430 1.100 0.000000 0.000000 -1.219402 2 Cl 2 1.9735 1.100 0.000000 0.000000 0.071730 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/556337/Gau-7144.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. 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. Inv3: Mode=1 IEnd= 384492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 61 1. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 8.06D-16 for 108 62. Error on total polarization charges = 0.00731 SCF Done: E(RB3LYP) = -460.799408786 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 21 NOA= 9 NOB= 9 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10344920. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.20D-15 1.11D-08 XBig12= 8.34D+00 2.77D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.20D-15 1.11D-08 XBig12= 5.80D-01 3.36D-01. 6 vectors produced by pass 2 Test12= 1.20D-15 1.11D-08 XBig12= 3.42D-03 3.59D-02. 6 vectors produced by pass 3 Test12= 1.20D-15 1.11D-08 XBig12= 3.07D-06 8.01D-04. 6 vectors produced by pass 4 Test12= 1.20D-15 1.11D-08 XBig12= 1.07D-08 3.78D-05. 4 vectors produced by pass 5 Test12= 1.20D-15 1.11D-08 XBig12= 4.67D-12 1.20D-06. 1 vectors produced by pass 6 Test12= 1.20D-15 1.11D-08 XBig12= 7.46D-16 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 9.53 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55497 -9.47309 -7.23689 -7.22704 -7.22704 Alpha occ. eigenvalues -- -0.84746 -0.47287 -0.33315 -0.33315 Alpha virt. eigenvalues -- 0.02219 0.36887 0.40587 0.43317 0.43317 Alpha virt. eigenvalues -- 0.69452 0.83379 0.83379 0.86327 0.86327 Alpha virt. eigenvalues -- 1.17797 4.20315 Condensed to atoms (all electrons): 1 2 1 H 0.479990 0.248584 2 Cl 0.248584 17.022842 Mulliken charges: 1 1 H 0.271426 2 Cl -0.271426 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 APT charges: 1 1 H 0.252213 2 Cl -0.252213 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Cl -0.000000 Electronic spatial extent (au): = 33.8913 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7323 Tot= 1.7323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9388 YY= -13.9388 ZZ= -10.1451 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2646 YY= -1.2646 ZZ= 2.5291 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0863 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3908 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.5899 YYYY= -15.5899 ZZZZ= -13.6861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1966 XXZZ= -5.5204 YYZZ= -5.5204 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.967540440954D+00 E-N=-1.109177488403D+03 KE= 4.593975455205D+02 Symmetry A1 KE= 3.679988607379D+02 Symmetry A2 KE=-2.063760949054D-50 Symmetry B1 KE= 4.569934239129D+01 Symmetry B2 KE= 4.569934239129D+01 Exact polarizability: 6.786 0.000 6.786 0.000 0.000 15.021 Approx polarizability: 7.531 -0.000 7.531 -0.000 -0.000 18.257 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -0.0080 0.0028 0.0028 34.9031 34.9031 2925.3868 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1241305 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 SG Frequencies -- 2925.3868 Red. masses -- 1.0360 Frc consts -- 5.2237 IR Inten -- 39.4741 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 17 0.00 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 35.97668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 5.831554 5.831554 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 14.85263 Rotational constant (GHZ): 309.478595 Zero-point vibrational energy 17497.7 (Joules/Mol) 4.18205 (Kcal/Mol) Vibrational temperatures: 4208.98 (Kelvin) Zero-point correction= 0.006665 (Hartree/Particle) Thermal correction to Energy= 0.009025 Thermal correction to Enthalpy= 0.009969 Thermal correction to Gibbs Free Energy= -0.011230 Sum of electronic and zero-point Energies= -460.792744 Sum of electronic and thermal Energies= -460.790384 Sum of electronic and thermal Enthalpies= -460.789440 Sum of electronic and thermal Free Energies= -460.810639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.663 4.968 44.618 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.948 Vibrational 4.182 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.146438D+06 5.165653 11.894355 Total V=0 0.170262D+09 8.231117 18.952848 Vib (Bot) 0.860074D-03 -3.065464 -7.058492 Vib (V=0) 0.100000D+01 0.000000 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848175D+07 6.928485 15.953427 Rotational 0.200739D+02 1.302631 2.999420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000000000 0.000000129 2 17 -0.000000000 -0.000000000 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000129 RMS 0.000000075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000129 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 R1 0.31725 ITU= 0 Eigenvalues --- 0.31725 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43989 -0.00000 0.00000 -0.00000 -0.00000 2.43988 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.636468D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2911 -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 0.681543D+00 0.173231D+01 0.577837D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.681543D+00 -0.173231D+01 -0.577837D+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 0.953111D+01 0.141236D+01 0.157147D+01 aniso 0.823455D+01 0.122023D+01 0.135769D+01 xx 0.678626D+01 0.100562D+01 0.111890D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.678626D+01 0.100562D+01 0.111890D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.150208D+02 0.222585D+01 0.247660D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 0.00000000 -0.01782793 17 0.00000000 0.00000000 -2.45771330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.681543D+00 0.173231D+01 0.577837D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.681543D+00 0.173231D+01 0.577837D+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 0.953111D+01 0.141236D+01 0.157147D+01 aniso 0.823455D+01 0.122023D+01 0.135769D+01 xx 0.678626D+01 0.100562D+01 0.111890D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.678626D+01 0.100562D+01 0.111890D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.150208D+02 0.222585D+01 0.247660D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\Cl1H1\BESSELMAN\24-Dec-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\HCl\\0,1\H,0.,0.,0.009434132\Cl,0.,0.,1.300565868\\Version=ES64L-G1 6RevC.01\State=1-SG\HF=-460.7994088\RMSD=3.927e-10\RMSF=7.467e-08\Zero Point=0.0066645\Thermal=0.009025\ETot=-460.7903838\HTot=-460.7894396\G Tot=-460.8106393\Dipole=0.,0.,-0.6815434\DipoleDeriv=0.2787399,0.,0.,0 .,0.2787399,0.,0.,0.,0.1991605,-0.2787399,0.,0.,0.,-0.2787399,0.,0.,0. ,-0.1991605\Polar=6.7862603,0.,6.7862603,0.,0.,15.0208103\Quadrupole=- 0.9401669,-0.9401669,1.8803338,0.,0.,0.\PG=C*V [C*(H1Cl1)]\NImag=0\\0. 00004516,0.,0.00004516,0.,0.,0.31725138,-0.00004516,0.,0.,0.00004516,0 .,-0.00004516,0.,0.,0.00004516,0.,0.,-0.31725138,0.,0.,0.31725138\\0., 0.,-0.00000013,0.,0.,0.00000013\\\@ The archive entry for this job was punched. EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 1 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 15:57:00 2020.