Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225150/Gau-2191137.inp" -scrdir="/scratch/webmo-1704971/225150/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2191138. 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 15-Feb-2025 ****************************************** --------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitrile) --------------------------------------------------------------- 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=1,70=2201,71=1,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=1,70=2205,71=1,72=2,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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; ----------------------------- Br(-1) bromide (acetonitrile) ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. 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 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 1. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Br 1 2.0945 1.100 0.000000 0.000000 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=2483205. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 565068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 387 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 265 145. Error on total polarization charges = 0.03923 SCF Done: E(RB3LYP) = -2574.33422477 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.71661 -62.37131 -56.18847 -56.18847 -56.18847 Alpha occ. eigenvalues -- -8.59002 -6.41280 -6.41280 -6.41280 -2.52444 Alpha occ. eigenvalues -- -2.52444 -2.52444 -2.52444 -2.52444 -0.66588 Alpha occ. eigenvalues -- -0.23137 -0.23137 -0.23137 Alpha virt. eigenvalues -- 0.01210 0.05441 0.05441 0.05441 0.36786 Alpha virt. eigenvalues -- 0.36786 0.36787 0.36787 0.36787 0.43908 Alpha virt. eigenvalues -- 0.43908 0.43908 0.56844 1.87541 1.87541 Alpha virt. eigenvalues -- 1.87541 1.87541 1.87541 2.03836 2.03836 Alpha virt. eigenvalues -- 2.03836 6.26169 6.26169 6.26169 6.26169 Alpha virt. eigenvalues -- 6.26169 6.49487 7.62025 7.62025 7.62025 Alpha virt. eigenvalues -- 47.83110 289.84108 289.84108 289.841081020.57527 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 52.6037 Charge= -1.0000 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= -23.5846 YY= -23.5846 ZZ= -23.5846 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -40.5855 YYYY= -40.5855 ZZZZ= -40.5855 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.5285 XXZZ= -13.5285 YYZZ= -13.5285 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.165080734497D+03 KE= 2.571484216103D+03 Symmetry AG KE= 1.573283450758D+03 Symmetry B1G KE= 4.301049366653D+01 Symmetry B2G KE= 4.301049366653D+01 Symmetry B3G KE= 4.301049366653D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.897230947816D+02 Symmetry B2U KE= 2.897230947816D+02 Symmetry B3U KE= 2.897230947816D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 ITU= 0 Eigenvalues --- RFO step: Lambda=-5.96046448D-09 EMin= 0.00000000D+00 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Br1(1-)\ESSELMAN\15-Feb -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Acetonitril e)\\Br(-1) bromide (acetonitrile)\\-1,1\Br,0.,0.,0.\\Version=ES64L-G16 RevC.01\State=1-A1G\HF=-2574.3342248\RMSD=5.094e-09\RMSF=3.201e-17\Dip ole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Br1)]\\@ The archive entry for this job was punched. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:14:41 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-1704971/225150/Gau-2191138.chk" ----------------------------- Br(-1) bromide (acetonitrile) ----------------------------- Charge = -1 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. Br 0.000000000000 0.000000000000 0.000000000000 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G(2d,p) (5D, 7F) There are 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 1. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 Br 1 2.0945 1.100 0.000000 0.000000 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/225150/Gau-2191138.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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=2483205. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 565068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 1.11D-15 for 387 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-16 for 265 145. Error on total polarization charges = 0.03923 SCF Done: E(RB3LYP) = -2574.33422477 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0011 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 53 NOA= 18 NOB= 18 NVA= 35 NVB= 35 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 2 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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=2958333. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.05D-14 1.67D-08 XBig12= 2.29D+01 3.57D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.05D-14 1.67D-08 XBig12= 2.76D+00 1.03D+00. 3 vectors produced by pass 2 Test12= 1.05D-14 1.67D-08 XBig12= 1.44D-02 5.04D-02. 3 vectors produced by pass 3 Test12= 1.05D-14 1.67D-08 XBig12= 1.42D-05 1.95D-03. 3 vectors produced by pass 4 Test12= 1.05D-14 1.67D-08 XBig12= 6.36D-09 4.03D-05. 3 vectors produced by pass 5 Test12= 1.05D-14 1.67D-08 XBig12= 5.87D-12 7.35D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.67D-08 XBig12= 1.17D-14 4.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 21 with 3 vectors. Isotropic polarizability for W= 0.000000 35.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.71661 -62.37131 -56.18847 -56.18847 -56.18847 Alpha occ. eigenvalues -- -8.59002 -6.41280 -6.41280 -6.41280 -2.52444 Alpha occ. eigenvalues -- -2.52444 -2.52444 -2.52444 -2.52444 -0.66588 Alpha occ. eigenvalues -- -0.23137 -0.23137 -0.23137 Alpha virt. eigenvalues -- 0.01210 0.05441 0.05441 0.05441 0.36786 Alpha virt. eigenvalues -- 0.36786 0.36787 0.36787 0.36787 0.43908 Alpha virt. eigenvalues -- 0.43908 0.43908 0.56844 1.87541 1.87541 Alpha virt. eigenvalues -- 1.87541 1.87541 1.87541 2.03836 2.03836 Alpha virt. eigenvalues -- 2.03836 6.26169 6.26169 6.26169 6.26169 Alpha virt. eigenvalues -- 6.26169 6.49487 7.62025 7.62025 7.62025 Alpha virt. eigenvalues -- 47.83110 289.84108 289.84108 289.841081020.57527 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 APT charges: 1 1 Br -1.000000 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 52.6037 Charge= -1.0000 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= -23.5846 YY= -23.5846 ZZ= -23.5846 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -40.5855 YYYY= -40.5855 ZZZZ= -40.5855 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.5285 XXZZ= -13.5285 YYZZ= -13.5285 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.165080734072D+03 KE= 2.571484215959D+03 Symmetry AG KE= 1.573283450720D+03 Symmetry B1G KE= 4.301049365988D+01 Symmetry B2G KE= 4.301049365988D+01 Symmetry B3G KE= 4.301049365988D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.897230947528D+02 Symmetry B2U KE= 2.897230947528D+02 Symmetry B3U KE= 2.897230947528D+02 Exact polarizability: 35.920 -0.000 35.920 -0.000 -0.000 35.920 Approx polarizability: 37.101 -0.000 37.101 -0.000 -0.000 37.101 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0177 -0.0177 -0.0177 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: ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Molecular mass: 78.91834 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2574.334225 Sum of electronic and thermal Energies= -2574.332808 Sum of electronic and thermal Enthalpies= -2574.331864 Sum of electronic and thermal Free Energies= -2574.350400 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 39.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.012 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.275563D+08 7.440221 17.131741 Total V=0 0.275563D+08 7.440221 17.131741 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275563D+08 7.440221 17.131741 Rotational 0.100000D+01 0.000000 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000000 -0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X1 -0.00000 Y1 0.00000 -0.00000 Z1 -0.00000 -0.00000 -0.00000 ITU= 0 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-0.000000D+00 Optimization completed. -- Stationary point found. 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 0.359196D+02 0.532274D+01 0.592235D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.359196D+02 0.532274D+01 0.592235D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.359196D+02 0.532274D+01 0.592235D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.359196D+02 0.532274D+01 0.592235D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Br1(1-)\ESSELMAN\15-Feb -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\Br(-1) bromide (acetonitrile)\\-1,1\Br,0.,0.,0.\\Version =ES64L-G16RevC.01\State=1-A1G\HF=-2574.3342248\RMSD=1.743e-10\RMSF=4.8 19e-16\Thermal=0.0014163\ETot=-2574.3328085\HTot=-2574.3318643\GTot=-2 574.3504003\Dipole=0.,0.,0.\DipoleDeriv=-1.,0.,0.,0.,-1.,0.,0.,0.,-1.\ Polar=35.9196194,0.,35.9196194,0.,0.,35.9196194\Quadrupole=0.,0.,0.,0. ,0.,0.\PG=OH [O(Br1)]\NImag=0\\0.,0.,0.,0.,0.,0.\\0.,0.,0.\\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 15 17:14:49 2025.