Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33220/Gau-1478893.inp" -scrdir="/scratch/webmo-1704971/33220/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1478894. 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 18-Mar-2023 ****************************************** ------------------------------------------------- #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; --- HBr --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Br 1 B1 Variables: B1 1.46 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.46 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 35 0 0.000000 0.000000 1.460000 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] 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 -1.419444 2 35 0 0.000000 0.000000 0.040556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 238.2524521 238.2524521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 59 basis functions, 108 primitive gaussians, 63 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.6857550563 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. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 1.08D-02 NBF= 29 4 13 13 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 13 13 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=2459026. 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) = -2574.74845678 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.83110 -62.48549 -56.30526 -56.30136 -56.30136 Alpha occ. eigenvalues -- -8.70447 -6.53574 -6.52284 -6.52284 -2.64613 Alpha occ. eigenvalues -- -2.64209 -2.64209 -2.63192 -2.63192 -0.79737 Alpha occ. eigenvalues -- -0.44802 -0.31171 -0.31171 Alpha virt. eigenvalues -- -0.03655 0.02710 0.04091 0.05038 0.05038 Alpha virt. eigenvalues -- 0.27549 0.27549 0.29145 0.30998 0.30998 Alpha virt. eigenvalues -- 0.39101 0.40397 0.40397 0.48789 0.58980 Alpha virt. eigenvalues -- 1.41540 1.41540 1.51422 1.77162 1.77162 Alpha virt. eigenvalues -- 1.79041 1.79041 1.90976 1.96577 1.96577 Alpha virt. eigenvalues -- 2.18574 2.54498 6.14563 6.14563 6.16421 Alpha virt. eigenvalues -- 6.16421 6.27326 6.55813 7.52206 7.52206 Alpha virt. eigenvalues -- 7.53697 47.79082 289.73015 289.73015 289.77191 Alpha virt. eigenvalues -- 1020.55205 Condensed to atoms (all electrons): 1 2 1 H 0.565790 0.290457 2 Br 0.290457 34.853295 Mulliken charges: 1 1 H 0.143752 2 Br -0.143752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.000000 Electronic spatial extent (au): = 49.0668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9499 Tot= 0.9499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1931 YY= -20.1931 ZZ= -15.6561 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5123 YY= -1.5123 ZZ= 3.0247 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6773 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3831 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3831 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.2851 YYYY= -26.2851 ZZZZ= -21.8512 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7617 XXZZ= -9.0514 YYZZ= -9.0514 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.268575505630D+01 E-N=-6.179911184237D+03 KE= 2.571899924876D+03 Symmetry A1 KE= 1.862286460626D+03 Symmetry A2 KE= 4.304638394676D+01 Symmetry B1 KE= 3.332835401520D+02 Symmetry B2 KE= 3.332835401520D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 0.015929447 2 35 -0.000000000 -0.000000000 -0.015929447 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929447 RMS 0.009196871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015929447 RMS 0.015929447 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 0.20234 ITU= 0 Eigenvalues --- 0.20234 RFO step: Lambda=-1.24639862D-03 EMin= 2.02337985D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05532753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.94D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.01593 0.00000 -0.07824 -0.07824 2.68076 Item Value Threshold Converged? Maximum Force 0.015929 0.000450 NO RMS Force 0.015929 0.000300 NO Maximum Displacement 0.039122 0.001800 NO RMS Displacement 0.055328 0.001200 NO Predicted change in Energy=-6.270147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.020703 2 35 0 0.000000 0.000000 1.439297 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] 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 -1.379189 2 35 0 0.000000 0.000000 0.039405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 252.3634809 252.3634809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 59 basis functions, 108 primitive gaussians, 63 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0560224014 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. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 1.07D-02 NBF= 29 4 13 13 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33220/Gau-1478894.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2459026. 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) = -2574.74899230 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 -0.002878244 2 35 -0.000000000 -0.000000000 0.002878244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878244 RMS 0.001661755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002878244 RMS 0.002878244 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.36D-04 DEPred=-6.27D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 5.0454D-01 2.3473D-01 Trust test= 8.54D-01 RLast= 7.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.24037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24037 RFO step: Lambda= 0.00000000D+00 EMin= 2.40369430D-01 Quartic linear search produced a step of -0.14060. Iteration 1 RMS(Cart)= 0.00777928 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 2.68076 0.00288 0.01100 0.00000 0.01100 2.69176 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.005501 0.001800 NO RMS Displacement 0.007779 0.001200 NO Predicted change in Energy=-1.711870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.017792 2 35 0 0.000000 0.000000 1.442208 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] 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 -1.384849 2 35 0 0.000000 0.000000 0.039567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 250.3048106 250.3048106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 59 basis functions, 108 primitive gaussians, 63 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0026607076 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. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 1.07D-02 NBF= 29 4 13 13 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33220/Gau-1478894.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=2459026. 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) = -2574.74900806 A.U. after 8 cycles NFock= 8 Conv=0.73D-09 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 0.000000589 2 35 -0.000000000 -0.000000000 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000589 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000589 RMS 0.000000589 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.58D-05 DEPred=-1.71D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.3005D-02 Trust test= 9.20D-01 RLast= 1.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.26167 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.26167 RFO step: Lambda= 0.00000000D+00 EMin= 2.61674801D-01 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.00000161 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 2.69176 -0.00000 -0.00000 0.00000 -0.00000 2.69175 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.630783D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -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 0.017792 2 35 0 0.000000 0.000000 1.442208 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] 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 -1.384849 2 35 0 0.000000 0.000000 0.039567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 250.3048106 250.3048106 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.83021 -62.48486 -56.30450 -56.30074 -56.30074 Alpha occ. eigenvalues -- -8.70409 -6.53522 -6.52256 -6.52256 -2.64577 Alpha occ. eigenvalues -- -2.64167 -2.64167 -2.63170 -2.63170 -0.80146 Alpha occ. eigenvalues -- -0.45201 -0.31231 -0.31231 Alpha virt. eigenvalues -- -0.02910 0.02901 0.04081 0.05038 0.05038 Alpha virt. eigenvalues -- 0.27481 0.27481 0.28946 0.30956 0.30956 Alpha virt. eigenvalues -- 0.39494 0.40381 0.40381 0.49406 0.59379 Alpha virt. eigenvalues -- 1.42343 1.42343 1.50856 1.76832 1.76832 Alpha virt. eigenvalues -- 1.79016 1.79016 1.92298 1.96590 1.96590 Alpha virt. eigenvalues -- 2.20848 2.56014 6.14528 6.14528 6.16415 Alpha virt. eigenvalues -- 6.16415 6.27581 6.58771 7.52206 7.52206 Alpha virt. eigenvalues -- 7.53828 47.80337 289.73104 289.73104 289.77348 Alpha virt. eigenvalues -- 1020.56850 Condensed to atoms (all electrons): 1 2 1 H 0.572579 0.293974 2 Br 0.293974 34.839474 Mulliken charges: 1 1 H 0.133447 2 Br -0.133447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br 0.000000 Electronic spatial extent (au): = 48.7075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9313 Tot= 0.9313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1473 YY= -20.1473 ZZ= -15.7438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4678 YY= -1.4678 ZZ= 2.9356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5281 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3364 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1801 YYYY= -26.1801 ZZZZ= -21.7616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7267 XXZZ= -8.9076 YYZZ= -8.9076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.300266070759D+01 E-N=-6.180579070455D+03 KE= 2.571943714732D+03 Symmetry A1 KE= 1.862341482367D+03 Symmetry A2 KE= 4.304447295119D+01 Symmetry B1 KE= 3.332788797069D+02 Symmetry B2 KE= 3.332788797069D+02 B after Tr= 0.000000 0.000000 0.031754 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H Br,1,B1 Variables: B1=1.42441634 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Br1H1\BESSELMAN\18-Mar- 2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\HBr\\0,1\H, 0.,0.,0.0177918297\Br,0.,0.,1.4422081703\\Version=ES64L-G16RevC.01\Sta te=1-SG\HF=-2574.7490081\RMSD=7.283e-10\RMSF=3.401e-07\Dipole=0.,0.,-0 .3664121\Quadrupole=-1.0912915,-1.0912915,2.1825829,0.,0.,0.\PG=C*V [C *(H1Br1)]\\@ The archive entry for this job was punched. FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:39:59 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/33220/Gau-1478894.chk" --- HBr --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,0.,0.,0.0177918297 Br,0,0.,0.,1.4422081703 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 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 0.017792 2 35 0 0.000000 0.000000 1.442208 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] 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 -1.384849 2 35 0 0.000000 0.000000 0.039567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 250.3048106 250.3048106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 59 basis functions, 108 primitive gaussians, 63 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 13.0026607076 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. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 1.07D-02 NBF= 29 4 13 13 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 29 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33220/Gau-1478894.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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=2459026. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -2574.74900806 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 59 NOA= 18 NOB= 18 NVA= 41 NVB= 41 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. 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 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=2457728. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 8.20D-15 1.11D-08 XBig12= 1.87D+01 3.26D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 8.20D-15 1.11D-08 XBig12= 1.70D+00 6.11D-01. 6 vectors produced by pass 2 Test12= 8.20D-15 1.11D-08 XBig12= 4.24D-02 7.32D-02. 6 vectors produced by pass 3 Test12= 8.20D-15 1.11D-08 XBig12= 3.51D-03 1.65D-02. 6 vectors produced by pass 4 Test12= 8.20D-15 1.11D-08 XBig12= 9.94D-06 9.13D-04. 4 vectors produced by pass 5 Test12= 8.20D-15 1.11D-08 XBig12= 1.09D-08 3.38D-05. 3 vectors produced by pass 6 Test12= 8.20D-15 1.11D-08 XBig12= 1.11D-11 1.27D-06. 1 vectors produced by pass 7 Test12= 8.20D-15 1.11D-08 XBig12= 2.17D-14 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 20.21 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) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.83021 -62.48486 -56.30450 -56.30074 -56.30074 Alpha occ. eigenvalues -- -8.70409 -6.53522 -6.52256 -6.52256 -2.64577 Alpha occ. eigenvalues -- -2.64167 -2.64167 -2.63170 -2.63170 -0.80146 Alpha occ. eigenvalues -- -0.45201 -0.31231 -0.31231 Alpha virt. eigenvalues -- -0.02910 0.02901 0.04081 0.05038 0.05038 Alpha virt. eigenvalues -- 0.27481 0.27481 0.28946 0.30956 0.30956 Alpha virt. eigenvalues -- 0.39494 0.40381 0.40381 0.49406 0.59379 Alpha virt. eigenvalues -- 1.42343 1.42343 1.50856 1.76832 1.76832 Alpha virt. eigenvalues -- 1.79016 1.79016 1.92298 1.96590 1.96590 Alpha virt. eigenvalues -- 2.20848 2.56014 6.14528 6.14528 6.16415 Alpha virt. eigenvalues -- 6.16415 6.27581 6.58771 7.52206 7.52206 Alpha virt. eigenvalues -- 7.53828 47.80337 289.73104 289.73104 289.77348 Alpha virt. eigenvalues -- 1020.56850 Condensed to atoms (all electrons): 1 2 1 H 0.572579 0.293974 2 Br 0.293974 34.839474 Mulliken charges: 1 1 H 0.133447 2 Br -0.133447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Br -0.000000 APT charges: 1 1 H 0.126754 2 Br -0.126754 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Br -0.000000 Electronic spatial extent (au): = 48.7075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9313 Tot= 0.9313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1473 YY= -20.1473 ZZ= -15.7438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4678 YY= -1.4678 ZZ= 2.9356 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5281 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3364 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3364 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1801 YYYY= -26.1801 ZZZZ= -21.7616 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7267 XXZZ= -8.9076 YYZZ= -8.9076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.300266070759D+01 E-N=-6.180579070455D+03 KE= 2.571943714732D+03 Symmetry A1 KE= 1.862341482367D+03 Symmetry A2 KE= 4.304447295119D+01 Symmetry B1 KE= 3.332788797069D+02 Symmetry B2 KE= 3.332788797069D+02 Exact polarizability: 19.360 0.000 19.360 0.000 0.000 21.896 Approx polarizability: 26.869 -0.000 26.869 -0.000 -0.000 36.303 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 --- 0.0085 0.0164 0.0165 21.9514 21.9514 2617.5634 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0448810 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 -- 2617.5634 Red. masses -- 1.0205 Frc consts -- 4.1197 IR Inten -- 11.4268 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 35 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 35 and mass 78.91834 Molecular mass: 79.92616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 7.210174 7.210174 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) 12.01274 Rotational constant (GHZ): 250.304811 Zero-point vibrational energy 15656.5 (Joules/Mol) 3.74199 (Kcal/Mol) Vibrational temperatures: 3766.09 (Kelvin) Zero-point correction= 0.005963 (Hartree/Particle) Thermal correction to Energy= 0.008324 Thermal correction to Enthalpy= 0.009268 Thermal correction to Gibbs Free Energy= -0.013263 Sum of electronic and zero-point Energies= -2574.743045 Sum of electronic and thermal Energies= -2574.740684 Sum of electronic and thermal Enthalpies= -2574.739740 Sum of electronic and thermal Free Energies= -2574.762271 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.223 4.969 47.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.050 Rotational 0.592 1.987 8.369 Vibrational 3.742 0.001 0.000 Q Log10(Q) Ln(Q) Total Bot 0.126003D+07 6.100380 14.046645 Total V=0 0.697078D+09 8.843282 20.362408 Vib (Bot) 0.180759D-02 -2.742900 -6.315761 Vib (V=0) 0.100000D+01 0.000001 0.000003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280858D+08 7.448487 17.150776 Rotational 0.248195D+02 1.394793 3.211629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000000 -0.000000000 0.000000589 2 35 -0.000000000 -0.000000000 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000589 RMS 0.000000340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000589 RMS 0.000000589 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 0.25802 ITU= 0 Eigenvalues --- 0.25802 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000161 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 2.69176 -0.00000 0.00000 -0.00000 -0.00000 2.69175 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.726147D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4244 -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 0.366412D+00 0.931327D+00 0.310657D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.366412D+00 -0.931327D+00 -0.310657D+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 0.202054D+02 0.299413D+01 0.333142D+01 aniso 0.253525D+01 0.375686D+00 0.418007D+00 xx 0.193603D+02 0.286891D+01 0.319209D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.193603D+02 0.286891D+01 0.319209D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.218956D+02 0.324459D+01 0.361009D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.00000000 0.00000000 -0.03362169 35 0.00000000 0.00000000 -2.72537846 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.366412D+00 0.931327D+00 0.310657D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.366412D+00 0.931327D+00 0.310657D+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 0.202054D+02 0.299413D+01 0.333142D+01 aniso 0.253525D+01 0.375686D+00 0.418007D+00 xx 0.193603D+02 0.286891D+01 0.319209D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.193603D+02 0.286891D+01 0.319209D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.218956D+02 0.324459D+01 0.361009D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Br1H1\BESSELMAN\18-Mar- 2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\HBr\\0,1\H,0.,0.,0.0177918297\Br,0.,0.,1.4422081703\\Vers ion=ES64L-G16RevC.01\State=1-SG\HF=-2574.7490081\RMSD=0.000e+00\RMSF=3 .401e-07\ZeroPoint=0.0059632\Thermal=0.0083237\ETot=-2574.7406843\HTot =-2574.7397401\GTot=-2574.7622707\Dipole=0.,0.,-0.3664121\DipoleDeriv= 0.1361309,0.,0.,0.,0.1361309,0.,0.,0.,0.1079999,-0.1361309,0.,0.,0.,-0 .1361309,0.,0.,0.,-0.1079999\Polar=19.3603319,0.,19.3603319,0.,0.,21.8 95586\Quadrupole=-1.0912915,-1.0912915,2.1825829,0.,0.,0.\PG=C*V [C*(H 1Br1)]\NImag=0\\0.00001815,0.,0.00001815,0.,0.,0.25802393,-0.00001815, 0.,0.,0.00001815,0.,-0.00001815,0.,0.,0.00001815,0.,0.,-0.25802393,0., 0.,0.25802393\\0.,0.,-0.00000059,0.,0.,0.00000059\\\@ The archive entry for this job was punched. SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 10:40:05 2023.