Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273862/Gau-632888.inp" -scrdir="/scratch/webmo-1704971/273862/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 632889. 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 11-Sep-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; --- Br2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br Br 1 B1 Variables: B1 2.28 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.28 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 35 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.280000 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.140000 2 35 0 0.000000 0.000000 -1.140000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.4637667 2.4637667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 284.3167032355 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 106 RedAO= T EigKep= 2.73D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=18226113. 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) = -5148.27511054 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.86108-482.86108 -62.51492 -62.51491 -56.33603 Alpha occ. eigenvalues -- -56.33603 -56.33018 -56.33018 -56.33017 -56.33017 Alpha occ. eigenvalues -- -8.73353 -8.73353 -6.56878 -6.56867 -6.54969 Alpha occ. eigenvalues -- -6.54969 -6.54968 -6.54968 -2.67891 -2.67694 Alpha occ. eigenvalues -- -2.67291 -2.67291 -2.67236 -2.67236 -2.65761 Alpha occ. eigenvalues -- -2.65761 -2.65759 -2.65759 -0.86580 -0.74099 Alpha occ. eigenvalues -- -0.43672 -0.37032 -0.37032 -0.28885 -0.28885 Alpha virt. eigenvalues -- -0.14361 0.00250 0.03375 0.04547 0.04547 Alpha virt. eigenvalues -- 0.05242 0.07037 0.07037 0.11417 0.21164 Alpha virt. eigenvalues -- 0.21164 0.25045 0.25045 0.28202 0.34646 Alpha virt. eigenvalues -- 0.34646 0.35710 0.39231 0.39231 0.39437 Alpha virt. eigenvalues -- 0.39437 0.46411 0.50159 0.53221 0.53221 Alpha virt. eigenvalues -- 0.56754 0.91410 1.74752 1.74752 1.80515 Alpha virt. eigenvalues -- 1.80515 1.80788 1.80788 1.81945 1.83364 Alpha virt. eigenvalues -- 1.83364 1.84476 1.90800 1.90800 1.99316 Alpha virt. eigenvalues -- 1.99316 2.05692 2.14757 6.12719 6.12719 Alpha virt. eigenvalues -- 6.15211 6.15462 6.15462 6.16424 6.16424 Alpha virt. eigenvalues -- 6.18951 6.18951 6.29709 6.41010 6.62733 Alpha virt. eigenvalues -- 7.48162 7.48162 7.53047 7.53047 7.53787 Alpha virt. eigenvalues -- 7.63901 47.73138 47.89496 289.68169 289.68169 Alpha virt. eigenvalues -- 289.73396 289.73396 289.81056 289.822041020.48830 Alpha virt. eigenvalues -- 1020.69028 Condensed to atoms (all electrons): 1 2 1 Br 34.905604 0.094396 2 Br 0.094396 34.905604 Mulliken charges: 1 1 Br -0.000000 2 Br 0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.000000 2 Br 0.000000 Electronic spatial extent (au): = 404.3968 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4453 YY= -37.4453 ZZ= -32.0799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7885 YY= -1.7885 ZZ= 3.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.2147 YYYY= -46.2147 ZZZZ= -280.3716 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.4049 XXZZ= -63.0250 YYZZ= -63.0250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.843167032355D+02 E-N=-1.287376448995D+04 KE= 5.142775976968D+03 Symmetry AG KE= 1.863600907075D+03 Symmetry B1G KE= 4.306214818203D+01 Symmetry B2G KE= 3.339387507310D+02 Symmetry B3G KE= 3.339387507310D+02 Symmetry AU KE= 4.306213481980D+01 Symmetry B1U KE= 1.859107896505D+03 Symmetry B2U KE= 3.330326944621D+02 Symmetry B3U KE= 3.330326944621D+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 35 0.000000000 0.000000000 -0.019164122 2 35 -0.000000000 -0.000000000 0.019164122 ------------------------------------------------------------------- Cartesian Forces: Max 0.019164122 RMS 0.011064411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019164122 RMS 0.019164122 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 0.14472 ITU= 0 Eigenvalues --- 0.14472 RFO step: Lambda=-2.49477182D-03 EMin= 1.44718524D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09205066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.99D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30858 0.01916 0.00000 0.13018 0.13018 4.43875 Item Value Threshold Converged? Maximum Force 0.019164 0.000450 NO RMS Force 0.019164 0.000300 NO Maximum Displacement 0.065090 0.001800 NO RMS Displacement 0.092051 0.001200 NO Predicted change in Energy=-1.268525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.034444 2 35 0 0.000000 0.000000 2.314444 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.174444 2 35 0 0.000000 0.000000 -1.174444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.3213717 2.3213717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 275.9782958166 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 106 RedAO= T EigKep= 3.18D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273862/Gau-632889.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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) 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=18226113. 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) = -5148.27617001 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 35 0.000000000 0.000000000 0.001886499 2 35 -0.000000000 -0.000000000 -0.001886499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886499 RMS 0.001089171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001886499 RMS 0.001886499 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.06D-03 DEPred=-1.27D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.9054D-01 Trust test= 8.35D-01 RLast= 1.30D-01 DXMaxT set to 3.91D-01 The second derivative matrix: R1 R1 0.16170 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16170 RFO step: Lambda= 0.00000000D+00 EMin= 1.61704841D-01 Quartic linear search produced a step of -0.10248. Iteration 1 RMS(Cart)= 0.00943377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.08D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43875 -0.00189 -0.01334 0.00000 -0.01334 4.42541 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.006671 0.001800 NO RMS Displacement 0.009434 0.001200 NO Predicted change in Energy=-1.077739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.030914 2 35 0 0.000000 0.000000 2.310914 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.170914 2 35 0 0.000000 0.000000 -1.170914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.3353894 2.3353894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 276.8102921257 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 106 RedAO= T EigKep= 3.13D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273862/Gau-632889.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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=18226113. 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) = -5148.27618265 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 35 0.000000000 0.000000000 -0.000000645 2 35 -0.000000000 -0.000000000 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000645 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000645 RMS 0.000000645 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= -1.26D-05 DEPred=-1.08D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 6.5680D-01 4.0024D-02 Trust test= 1.17D+00 RLast= 1.33D-02 DXMaxT set to 3.91D-01 The second derivative matrix: R1 R1 0.14145 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14145 RFO step: Lambda= 0.00000000D+00 EMin= 1.41450575D-01 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42541 0.00000 0.00000 -0.00000 0.00000 4.42542 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.470338D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.030914 2 35 0 0.000000 0.000000 2.310914 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.170914 2 35 0 0.000000 0.000000 -1.170914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.3353894 2.3353894 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.86242-482.86242 -62.51600 -62.51600 -56.33721 Alpha occ. eigenvalues -- -56.33721 -56.33126 -56.33126 -56.33126 -56.33126 Alpha occ. eigenvalues -- -8.73427 -8.73426 -6.56953 -6.56945 -6.55039 Alpha occ. eigenvalues -- -6.55039 -6.55039 -6.55039 -2.67936 -2.67784 Alpha occ. eigenvalues -- -2.67356 -2.67356 -2.67315 -2.67315 -2.65828 Alpha occ. eigenvalues -- -2.65828 -2.65827 -2.65827 -0.85507 -0.74574 Alpha occ. eigenvalues -- -0.43171 -0.36540 -0.36540 -0.29249 -0.29249 Alpha virt. eigenvalues -- -0.15711 0.00254 0.03237 0.04599 0.04599 Alpha virt. eigenvalues -- 0.05311 0.06997 0.06997 0.11323 0.21046 Alpha virt. eigenvalues -- 0.21046 0.25430 0.25430 0.28288 0.34257 Alpha virt. eigenvalues -- 0.34257 0.35684 0.39148 0.39148 0.39276 Alpha virt. eigenvalues -- 0.39276 0.46459 0.49366 0.52297 0.52297 Alpha virt. eigenvalues -- 0.55438 0.90553 1.74685 1.74685 1.79797 Alpha virt. eigenvalues -- 1.79797 1.80451 1.80451 1.82536 1.84039 Alpha virt. eigenvalues -- 1.84039 1.84937 1.91104 1.91104 1.98912 Alpha virt. eigenvalues -- 1.98912 2.03796 2.13871 6.12651 6.12652 Alpha virt. eigenvalues -- 6.15736 6.15736 6.16339 6.16339 6.18271 Alpha virt. eigenvalues -- 6.18271 6.19884 6.25677 6.42037 6.60413 Alpha virt. eigenvalues -- 7.47907 7.47907 7.53091 7.53091 7.54596 Alpha virt. eigenvalues -- 7.60891 47.73298 47.88547 289.67945 289.67945 Alpha virt. eigenvalues -- 289.73269 289.73269 289.78363 289.815081020.48891 Alpha virt. eigenvalues -- 1020.67936 Condensed to atoms (all electrons): 1 2 1 Br 34.890277 0.109723 2 Br 0.109723 34.890277 Mulliken charges: 1 1 Br -0.000000 2 Br -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.000000 2 Br -0.000000 Electronic spatial extent (au): = 422.2245 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5366 YY= -37.5366 ZZ= -31.8565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8934 YY= -1.8934 ZZ= 3.7867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4935 YYYY= -46.4935 ZZZZ= -293.1317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.4978 XXZZ= -65.6730 YYZZ= -65.6730 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.768102921257D+02 E-N=-1.285865907406D+04 KE= 5.142693748927D+03 Symmetry AG KE= 1.863535110376D+03 Symmetry B1G KE= 4.306494440818D+01 Symmetry B2G KE= 3.339206289744D+02 Symmetry B3G KE= 3.339206289744D+02 Symmetry AU KE= 4.306403101393D+01 Symmetry B1U KE= 1.859093692422D+03 Symmetry B2U KE= 3.330473563790D+02 Symmetry B3U KE= 3.330473563790D+02 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Br Br,1,B1 Variables: B1=2.34182797 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Br2\ESSELMAN\11-Sep-202 5\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\Br2\\0,1\Br,0.,0.,-0.030913983\B r,0.,0.,2.310913983\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-5148.276 1827\RMSD=2.089e-09\RMSF=3.724e-07\Dipole=0.,0.,0.\Quadrupole=-1.40766 83,-1.4076683,2.8153366,0.,0.,0.\PG=D*H [C*(Br1.Br1)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 09:15:21 2025. 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-1704971/273862/Gau-632889.chk" --- Br2 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Br,0,0.,0.,-0.030913983 Br,0,0.,0.,2.310913983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3418 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 35 0 0.000000 0.000000 -0.030914 2 35 0 0.000000 0.000000 2.310914 --------------------------------------------------------------------- Stoichiometry Br2 Framework group D*H[C*(Br.Br)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.170914 2 35 0 0.000000 0.000000 -1.170914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.3353894 2.3353894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 4 symmetry adapted cartesian basis functions of AU symmetry. There are 29 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 25 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 4 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 106 basis functions, 200 primitive gaussians, 114 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 276.8102921257 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 106 RedAO= T EigKep= 3.13D-03 NBF= 25 4 12 12 4 25 12 12 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 25 4 12 12 4 25 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273862/Gau-632889.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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=18226113. 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) = -5148.27618265 A.U. after 1 cycles NFock= 1 Conv=0.55D-10 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 106 NOA= 35 NOB= 35 NVA= 71 NVB= 71 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=18227414. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 4.14D-14 1.67D-08 XBig12= 8.92D+01 8.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.14D-14 1.67D-08 XBig12= 2.64D+01 1.97D+00. 6 vectors produced by pass 2 Test12= 4.14D-14 1.67D-08 XBig12= 2.30D+00 7.61D-01. 6 vectors produced by pass 3 Test12= 4.14D-14 1.67D-08 XBig12= 7.00D-02 7.37D-02. 6 vectors produced by pass 4 Test12= 4.14D-14 1.67D-08 XBig12= 7.08D-03 2.26D-02. 6 vectors produced by pass 5 Test12= 4.14D-14 1.67D-08 XBig12= 1.24D-04 5.02D-03. 4 vectors produced by pass 6 Test12= 4.14D-14 1.67D-08 XBig12= 2.22D-07 1.26D-04. 4 vectors produced by pass 7 Test12= 4.14D-14 1.67D-08 XBig12= 5.79D-10 7.93D-06. 1 vectors produced by pass 8 Test12= 4.14D-14 1.67D-08 XBig12= 1.51D-12 3.81D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 45 with 6 vectors. Isotropic polarizability for W= 0.000000 41.15 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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -482.86242-482.86242 -62.51600 -62.51600 -56.33721 Alpha occ. eigenvalues -- -56.33721 -56.33126 -56.33126 -56.33126 -56.33126 Alpha occ. eigenvalues -- -8.73427 -8.73426 -6.56953 -6.56945 -6.55039 Alpha occ. eigenvalues -- -6.55039 -6.55039 -6.55039 -2.67936 -2.67784 Alpha occ. eigenvalues -- -2.67356 -2.67356 -2.67315 -2.67315 -2.65828 Alpha occ. eigenvalues -- -2.65828 -2.65827 -2.65827 -0.85507 -0.74574 Alpha occ. eigenvalues -- -0.43171 -0.36540 -0.36540 -0.29249 -0.29249 Alpha virt. eigenvalues -- -0.15711 0.00254 0.03237 0.04599 0.04599 Alpha virt. eigenvalues -- 0.05311 0.06997 0.06997 0.11323 0.21046 Alpha virt. eigenvalues -- 0.21046 0.25430 0.25430 0.28288 0.34257 Alpha virt. eigenvalues -- 0.34257 0.35684 0.39148 0.39148 0.39276 Alpha virt. eigenvalues -- 0.39276 0.46459 0.49366 0.52297 0.52297 Alpha virt. eigenvalues -- 0.55438 0.90553 1.74685 1.74685 1.79797 Alpha virt. eigenvalues -- 1.79797 1.80451 1.80451 1.82536 1.84039 Alpha virt. eigenvalues -- 1.84039 1.84937 1.91104 1.91104 1.98912 Alpha virt. eigenvalues -- 1.98912 2.03796 2.13871 6.12651 6.12652 Alpha virt. eigenvalues -- 6.15736 6.15736 6.16339 6.16339 6.18271 Alpha virt. eigenvalues -- 6.18271 6.19884 6.25677 6.42037 6.60413 Alpha virt. eigenvalues -- 7.47907 7.47907 7.53091 7.53091 7.54596 Alpha virt. eigenvalues -- 7.60891 47.73298 47.88547 289.67945 289.67945 Alpha virt. eigenvalues -- 289.73269 289.73269 289.78363 289.815081020.48891 Alpha virt. eigenvalues -- 1020.67936 Condensed to atoms (all electrons): 1 2 1 Br 34.890277 0.109723 2 Br 0.109723 34.890277 Mulliken charges: 1 1 Br -0.000000 2 Br -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.000000 2 Br -0.000000 APT charges: 1 1 Br 0.000000 2 Br -0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 2 Br -0.000000 Electronic spatial extent (au): = 422.2245 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5366 YY= -37.5366 ZZ= -31.8565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8934 YY= -1.8934 ZZ= 3.7867 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4935 YYYY= -46.4935 ZZZZ= -293.1317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.4978 XXZZ= -65.6730 YYZZ= -65.6730 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.768102921257D+02 E-N=-1.285865907383D+04 KE= 5.142693748781D+03 Symmetry AG KE= 1.863535110335D+03 Symmetry B1G KE= 4.306494440081D+01 Symmetry B2G KE= 3.339206289627D+02 Symmetry B3G KE= 3.339206289627D+02 Symmetry AU KE= 4.306403100657D+01 Symmetry B1U KE= 1.859093692391D+03 Symmetry B2U KE= 3.330473563613D+02 Symmetry B3U KE= 3.330473563613D+02 Exact polarizability: 31.820 0.000 31.820 -0.000 0.000 59.797 Approx polarizability: 47.829 -0.000 47.829 -0.000 -0.000 114.340 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 --- 0.0090 0.0091 0.0107 3.2789 3.2789 310.1594 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 310.1594 Red. masses -- 78.9183 Frc consts -- 4.4730 IR Inten -- 0.0000 Atom AN X Y Z 1 35 -0.00 0.00 0.71 2 35 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Molecular mass: 157.83667 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- -0.000000 772.779574 772.779574 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.11208 Rotational constant (GHZ): 2.335389 Zero-point vibrational energy 1855.2 (Joules/Mol) 0.44340 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 446.25 (Kelvin) Zero-point correction= 0.000707 (Hartree/Particle) Thermal correction to Energy= 0.003475 Thermal correction to Enthalpy= 0.004419 Thermal correction to Gibbs Free Energy= -0.023481 Sum of electronic and zero-point Energies= -5148.275476 Sum of electronic and thermal Energies= -5148.272708 Sum of electronic and thermal Enthalpies= -5148.271764 Sum of electronic and thermal Free Energies= -5148.299664 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.180 6.622 58.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.078 Rotational 0.592 1.987 16.281 Vibrational 0.699 1.654 1.361 Vibration 1 0.699 1.654 1.361 Q Log10(Q) Ln(Q) Total Bot 0.631958D+11 10.800688 24.869503 Total V=0 0.133567D+12 11.125699 25.617869 Vib (Bot) 0.609607D+00 -0.214950 -0.494942 Vib (Bot) 1 0.609607D+00 -0.214950 -0.494942 Vib (V=0) 0.128843D+01 0.110060 0.253424 Vib (V=0) 1 0.128843D+01 0.110060 0.253424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779410D+08 7.891766 18.171462 Rotational 0.133006D+04 3.123873 7.192983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 -0.000000000 -0.000000647 2 35 -0.000000000 0.000000000 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000647 RMS 0.000000373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000647 RMS 0.000000647 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 0.14365 ITU= 0 Eigenvalues --- 0.14365 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42541 0.00000 0.00000 0.00000 0.00000 4.42542 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.455318D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.411455D+02 0.609713D+01 0.678397D+01 aniso 0.279771D+02 0.414577D+01 0.461280D+01 xx 0.318198D+02 0.471521D+01 0.524638D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.318198D+02 0.471521D+01 0.524638D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.597969D+02 0.886098D+01 0.985917D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Br2\ESSELMAN\11-Sep-202 5\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\Br2\\0,1\Br,0.,0.,-0.030913983\Br,0.,0.,2.310913983\\Version =ES64L-G16RevC.01\State=1-SGG\HF=-5148.2761827\RMSD=5.549e-11\RMSF=3.7 33e-07\Thermal=0.0034747\ETot=-5148.272708\HTot=-5148.2717638\GTot=-51 48.2996641\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.\Polar=31.8198,0.,31.8198,0.,0.,59.7968706\Quadr upole=-1.4076684,-1.4076684,2.8153367,0.,0.,0.\PG=D*H [C*(Br1.Br1)]\NI mag=0\\0.00001605,0.,0.00001605,0.,0.,0.14365116,-0.00001605,0.,0.,0.0 0001605,0.,-0.00001605,0.,0.,0.00001605,0.,0.,-0.14365116,0.,0.,0.1436 5116\\0.,0.,0.00000065,0.,0.,-0.00000065\\\@ The archive entry for this job was punched. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 09:15:35 2025.