Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379825/Gau-14680.inp" -scrdir="/scratch/webmo-13362/379825/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB --------------------------------------- #N B3LYP/gen OPT FREQ Geom=Connectivity --------------------------------------- 1/14=-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=7,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --- BrI --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I Br 1 B1 Variables: B1 2.47 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.47 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 53 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.470000 --------------------------------------------------------------------- Stoichiometry BrI Framework group C*V[C*(BrI)] 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 53 0 0.000000 0.000000 0.982386 2 35 0 0.000000 0.000000 -1.487614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.7024222 1.7024222 General basis read from cards: (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 183 primitive gaussians, 114 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 397.4185109046 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= 106 RedAO= T EigKep= 5.07D-03 NBF= 50 8 24 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 50 8 24 24 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=20400742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -9493.68029433 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-482.86118-176.33859-165.74276-165.73971 Alpha occ. eigenvalues -- -165.73971 -62.51396 -56.33511 -56.32998 -56.32998 Alpha occ. eigenvalues -- -35.83471 -31.32957 -31.32089 -31.32089 -22.97949 Alpha occ. eigenvalues -- -22.97744 -22.97744 -22.97141 -22.97141 -8.72316 Alpha occ. eigenvalues -- -6.55706 -6.54017 -6.54017 -6.38357 -4.80009 Alpha occ. eigenvalues -- -4.77886 -4.77886 -2.66730 -2.66263 -2.66263 Alpha occ. eigenvalues -- -2.64929 -2.64929 -2.06503 -2.05849 -2.05849 Alpha occ. eigenvalues -- -2.04044 -2.04043 -0.81628 -0.65181 -0.40955 Alpha occ. eigenvalues -- -0.34999 -0.34999 -0.27366 -0.27366 Alpha virt. eigenvalues -- -0.14248 0.14976 0.19207 0.19207 0.20690 Alpha virt. eigenvalues -- 0.23712 0.27809 0.27809 0.34310 0.34310 Alpha virt. eigenvalues -- 0.37600 0.37601 0.43882 0.49719 0.60289 Alpha virt. eigenvalues -- 0.60289 0.66919 0.66919 0.92228 1.25095 Alpha virt. eigenvalues -- 1.25095 1.33402 1.86248 1.86248 1.91239 Alpha virt. eigenvalues -- 3.90188 3.90188 3.93151 3.93154 3.95659 Alpha virt. eigenvalues -- 4.10930 4.10933 4.12193 4.16882 4.16882 Alpha virt. eigenvalues -- 4.41288 5.94180 5.94180 5.95561 6.38107 Alpha virt. eigenvalues -- 7.43231 7.43231 7.49055 27.58189 28.28873 Alpha virt. eigenvalues -- 28.28873 28.30980 28.50550 28.50551 28.51164 Alpha virt. eigenvalues -- 28.51164 28.60214 47.69227 127.83786 127.83786 Alpha virt. eigenvalues -- 127.86534 151.41362 289.62828 289.62828 289.70756 Alpha virt. eigenvalues -- 1020.430131901.54739 Condensed to atoms (all electrons): 1 2 1 I 52.829925 0.074438 2 Br 0.074438 35.021198 Mulliken charges: 1 1 I 0.095636 2 Br -0.095636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.095636 2 Br -0.095636 Electronic spatial extent (au): = 561.3718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6506 Tot= 0.6506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6530 YY= -47.6530 ZZ= -42.0461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8690 YY= -1.8690 ZZ= 3.7379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1026 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6990 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.7799 YYYY= -63.7799 ZZZZ= -406.1167 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.2600 XXZZ= -89.2165 YYZZ= -89.2165 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.974185109046D+02 E-N=-2.337320889027D+04 KE= 9.489907937094D+03 Symmetry A1 KE= 6.602237338853D+03 Symmetry A2 KE= 2.356108649393D+02 Symmetry B1 KE= 1.326029866650D+03 Symmetry B2 KE= 1.326029866650D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 -0.016033015 2 35 0.000000000 0.000000000 0.016033015 ------------------------------------------------------------------- Cartesian Forces: Max 0.016033015 RMS 0.009256665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016033015 RMS 0.016033015 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 0.11735 ITU= 0 Eigenvalues --- 0.11735 RFO step: Lambda=-2.15117128D-03 EMin= 1.17345383D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09487347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66762 0.01603 0.00000 0.13417 0.13417 4.80179 Item Value Threshold Converged? Maximum Force 0.016033 0.000450 NO RMS Force 0.016033 0.000300 NO Maximum Displacement 0.067086 0.001800 NO RMS Displacement 0.094873 0.001200 NO Predicted change in Energy=-1.094948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 -0.035500 2 35 0 0.000000 0.000000 2.505500 --------------------------------------------------------------------- Stoichiometry BrI Framework group C*V[C*(BrI)] 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 53 0 0.000000 0.000000 1.010625 2 35 0 0.000000 0.000000 -1.530375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.6086135 1.6086135 Basis read from rwf: (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 183 primitive gaussians, 114 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 386.3138758864 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= 106 RedAO= T EigKep= 5.07D-03 NBF= 50 8 24 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 50 8 24 24 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/379825/Gau-14681.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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=20400742. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -9493.68116913 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.002052766 2 35 0.000000000 0.000000000 -0.002052766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052766 RMS 0.001185165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002052766 RMS 0.002052766 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= -8.75D-04 DEPred=-1.09D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0251D-01 Trust test= 7.99D-01 RLast= 1.34D-01 DXMaxT set to 4.03D-01 The second derivative matrix: R1 R1 0.13480 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13480 RFO step: Lambda= 0.00000000D+00 EMin= 1.34796142D-01 Quartic linear search produced a step of -0.13090. Iteration 1 RMS(Cart)= 0.01241930 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 4.80179 -0.00205 -0.01756 0.00000 -0.01756 4.78423 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.008782 0.001800 NO RMS Displacement 0.012419 0.001200 NO Predicted change in Energy=-1.526303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 -0.030853 2 35 0 0.000000 0.000000 2.500853 --------------------------------------------------------------------- Stoichiometry BrI Framework group C*V[C*(BrI)] 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 53 0 0.000000 0.000000 1.006929 2 35 0 0.000000 0.000000 -1.524778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.6204461 1.6204461 Basis read from rwf: (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 183 primitive gaussians, 114 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 387.7320850577 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= 106 RedAO= T EigKep= 5.07D-03 NBF= 50 8 24 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 50 8 24 24 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/379825/Gau-14681.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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=20400742. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -9493.68118719 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 -0.000008931 2 35 0.000000000 0.000000000 0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008931 RMS 0.000005156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008931 RMS 0.000008931 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= -1.81D-05 DEPred=-1.53D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 6.7695D-01 5.2691D-02 Trust test= 1.18D+00 RLast= 1.76D-02 DXMaxT set to 4.03D-01 The second derivative matrix: R1 R1 0.11739 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11739 RFO step: Lambda= 0.00000000D+00 EMin= 1.17385056D-01 Quartic linear search produced a step of -0.00425. Iteration 1 RMS(Cart)= 0.00005278 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 4.78423 0.00001 0.00007 0.00000 0.00007 4.78431 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.396427D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 -0.030853 2 35 0 0.000000 0.000000 2.500853 --------------------------------------------------------------------- Stoichiometry BrI Framework group C*V[C*(BrI)] 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 53 0 0.000000 0.000000 1.006929 2 35 0 0.000000 0.000000 -1.524778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.6204461 1.6204461 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-482.86157-176.34030-165.74452-165.74141 Alpha occ. eigenvalues -- -165.74141 -62.51409 -56.33534 -56.33012 -56.33012 Alpha occ. eigenvalues -- -35.83629 -31.33124 -31.32243 -31.32243 -22.98115 Alpha occ. eigenvalues -- -22.97908 -22.97908 -22.97295 -22.97295 -8.72299 Alpha occ. eigenvalues -- -6.55696 -6.53995 -6.53995 -6.38485 -4.80138 Alpha occ. eigenvalues -- -4.78011 -4.78011 -2.66710 -2.66245 -2.66245 Alpha occ. eigenvalues -- -2.64903 -2.64903 -2.06607 -2.05967 -2.05967 Alpha occ. eigenvalues -- -2.04162 -2.04162 -0.80874 -0.65391 -0.40556 Alpha occ. eigenvalues -- -0.34563 -0.34563 -0.27669 -0.27669 Alpha virt. eigenvalues -- -0.15398 0.15148 0.19226 0.19226 0.20952 Alpha virt. eigenvalues -- 0.23791 0.27623 0.27623 0.34980 0.34980 Alpha virt. eigenvalues -- 0.37630 0.37631 0.42655 0.48811 0.60359 Alpha virt. eigenvalues -- 0.60359 0.65787 0.65787 0.90029 1.24915 Alpha virt. eigenvalues -- 1.24915 1.33113 1.86288 1.86288 1.90747 Alpha virt. eigenvalues -- 3.90003 3.90003 3.93091 3.93093 3.94135 Alpha virt. eigenvalues -- 4.10926 4.10930 4.11589 4.15942 4.15942 Alpha virt. eigenvalues -- 4.39786 5.94020 5.94020 5.95692 6.37621 Alpha virt. eigenvalues -- 7.43223 7.43223 7.48341 27.57549 28.28689 Alpha virt. eigenvalues -- 28.28689 28.30899 28.50401 28.50402 28.50775 Alpha virt. eigenvalues -- 28.50775 28.59336 47.68670 127.83586 127.83586 Alpha virt. eigenvalues -- 127.86377 151.40805 289.62712 289.62712 289.69877 Alpha virt. eigenvalues -- 1020.422741901.54159 Condensed to atoms (all electrons): 1 2 1 I 52.811974 0.089589 2 Br 0.089589 35.008848 Mulliken charges: 1 1 I 0.098437 2 Br -0.098437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.098437 2 Br -0.098437 Electronic spatial extent (au): = 584.6076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7352 Tot= 0.7352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7458 YY= -47.7458 ZZ= -41.8643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9605 YY= -1.9605 ZZ= 3.9210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3065 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5842 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.0798 YYYY= -64.0798 ZZZZ= -423.6316 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.3599 XXZZ= -92.7346 YYZZ= -92.7346 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.877320850577D+02 E-N=-2.335372686550D+04 KE= 9.489830814589D+03 Symmetry A1 KE= 6.602156390623D+03 Symmetry A2 KE= 2.356166774734D+02 Symmetry B1 KE= 1.326028873246D+03 Symmetry B2 KE= 1.326028873246D+03 B after Tr= 0.000000 0.000000 0.011926 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: I Br,1,B1 Variables: B1=2.5317062 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\Gen\Br1I1\BESSELMAN\14-Jun-2019\0\\#N B3LYP/gen OPT FREQ Geom=Connectivity\\BrI\\0,1\I,0.,0.,-0.0308530977\ Br,0.,0.,2.5008530977\\Version=EM64L-G09RevD.01\State=1-SG\HF=-9493.68 11872\RMSD=2.259e-09\RMSF=5.156e-06\Dipole=0.,0.,-0.2892624\Quadrupole =-1.4575816,-1.4575816,2.9151632,0.,0.,0.\PG=C*V [C*(Br1I1)]\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 1 minutes 8.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:18:02 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379825/Gau-14681.chk" --- BrI --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. I,0,0.,0.,-0.0308530977 Br,0,0.,0.,2.5008530977 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5317 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 53 0 0.000000 0.000000 -0.030853 2 35 0 0.000000 0.000000 2.500853 --------------------------------------------------------------------- Stoichiometry BrI Framework group C*V[C*(BrI)] 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 53 0 0.000000 0.000000 1.006929 2 35 0 0.000000 0.000000 -1.524778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1.6204461 1.6204461 Basis read from chk: "/scratch/webmo-13362/379825/Gau-14681.chk" (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 183 primitive gaussians, 114 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 387.7320850577 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= 106 RedAO= T EigKep= 5.07D-03 NBF= 50 8 24 24 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 50 8 24 24 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/379825/Gau-14681.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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=20400742. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -9493.68118719 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0004 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 106 NOA= 44 NOB= 44 NVA= 62 NVB= 62 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=20342627. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.03D-14 1.11D-08 XBig12= 1.09D+02 9.88D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.03D-14 1.11D-08 XBig12= 2.24D+01 1.70D+00. 6 vectors produced by pass 2 Test12= 3.03D-14 1.11D-08 XBig12= 2.14D+00 6.18D-01. 6 vectors produced by pass 3 Test12= 3.03D-14 1.11D-08 XBig12= 3.80D-02 4.44D-02. 6 vectors produced by pass 4 Test12= 3.03D-14 1.11D-08 XBig12= 1.05D-03 7.59D-03. 6 vectors produced by pass 5 Test12= 3.03D-14 1.11D-08 XBig12= 4.35D-05 2.00D-03. 4 vectors produced by pass 6 Test12= 3.03D-14 1.11D-08 XBig12= 5.93D-08 6.23D-05. 4 vectors produced by pass 7 Test12= 3.03D-14 1.11D-08 XBig12= 6.37D-10 9.11D-06. 1 vectors produced by pass 8 Test12= 3.03D-14 1.11D-08 XBig12= 1.56D-12 5.28D-07. 1 vectors produced by pass 9 Test12= 3.03D-14 1.11D-08 XBig12= 4.23D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 46 with 6 vectors. Isotropic polarizability for W= 0.000000 39.26 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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- **********-482.86157-176.34030-165.74452-165.74141 Alpha occ. eigenvalues -- -165.74141 -62.51409 -56.33534 -56.33012 -56.33012 Alpha occ. eigenvalues -- -35.83629 -31.33124 -31.32243 -31.32243 -22.98115 Alpha occ. eigenvalues -- -22.97908 -22.97908 -22.97295 -22.97295 -8.72299 Alpha occ. eigenvalues -- -6.55696 -6.53995 -6.53995 -6.38485 -4.80138 Alpha occ. eigenvalues -- -4.78011 -4.78011 -2.66710 -2.66245 -2.66245 Alpha occ. eigenvalues -- -2.64903 -2.64903 -2.06607 -2.05967 -2.05967 Alpha occ. eigenvalues -- -2.04162 -2.04162 -0.80874 -0.65391 -0.40556 Alpha occ. eigenvalues -- -0.34563 -0.34563 -0.27669 -0.27669 Alpha virt. eigenvalues -- -0.15398 0.15148 0.19226 0.19226 0.20952 Alpha virt. eigenvalues -- 0.23791 0.27623 0.27623 0.34980 0.34980 Alpha virt. eigenvalues -- 0.37630 0.37631 0.42655 0.48811 0.60359 Alpha virt. eigenvalues -- 0.60359 0.65787 0.65787 0.90029 1.24915 Alpha virt. eigenvalues -- 1.24915 1.33113 1.86288 1.86288 1.90747 Alpha virt. eigenvalues -- 3.90003 3.90003 3.93091 3.93093 3.94135 Alpha virt. eigenvalues -- 4.10926 4.10930 4.11589 4.15942 4.15942 Alpha virt. eigenvalues -- 4.39786 5.94020 5.94020 5.95692 6.37621 Alpha virt. eigenvalues -- 7.43223 7.43223 7.48341 27.57549 28.28689 Alpha virt. eigenvalues -- 28.28689 28.30899 28.50401 28.50402 28.50775 Alpha virt. eigenvalues -- 28.50775 28.59336 47.68670 127.83586 127.83586 Alpha virt. eigenvalues -- 127.86377 151.40805 289.62712 289.62712 289.69877 Alpha virt. eigenvalues -- 1020.422741901.54159 Condensed to atoms (all electrons): 1 2 1 I 52.811974 0.089589 2 Br 0.089589 35.008849 Mulliken charges: 1 1 I 0.098437 2 Br -0.098437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.098437 2 Br -0.098437 APT charges: 1 1 I 0.132065 2 Br -0.132065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 I 0.132065 2 Br -0.132065 Electronic spatial extent (au): = 584.6076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7352 Tot= 0.7352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7458 YY= -47.7458 ZZ= -41.8643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9605 YY= -1.9605 ZZ= 3.9210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3065 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5842 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.0798 YYYY= -64.0798 ZZZZ= -423.6316 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.3599 XXZZ= -92.7346 YYZZ= -92.7346 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.877320850577D+02 E-N=-2.335372686603D+04 KE= 9.489830814776D+03 Symmetry A1 KE= 6.602156390681D+03 Symmetry A2 KE= 2.356166774415D+02 Symmetry B1 KE= 1.326028873327D+03 Symmetry B2 KE= 1.326028873327D+03 Exact polarizability: 25.528 0.000 25.528 0.000 0.000 66.731 Approx polarizability: 37.722 0.000 37.722 0.000 0.000 125.721 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -0.0258 -0.0257 -0.0231 9.3712 9.3712 254.9647 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.6287526 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 -- 254.9647 Red. masses -- 92.3000 Frc consts -- 3.5352 IR Inten -- 1.5188 Atom AN X Y Z 1 53 0.00 0.00 0.53 2 35 0.00 0.00 -0.85 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 35 and mass 78.91834 Molecular mass: 205.81874 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 1113.731110 1113.731110 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. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.07777 Rotational constant (GHZ): 1.620446 Zero-point vibrational energy 1525.0 (Joules/Mol) 0.36449 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 366.84 (Kelvin) Zero-point correction= 0.000581 (Hartree/Particle) Thermal correction to Energy= 0.003421 Thermal correction to Enthalpy= 0.004365 Thermal correction to Gibbs Free Energy= -0.025070 Sum of electronic and zero-point Energies= -9493.680606 Sum of electronic and thermal Energies= -9493.677766 Sum of electronic and thermal Enthalpies= -9493.676822 Sum of electronic and thermal Free Energies= -9493.706257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.147 6.722 61.951 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.870 Rotational 0.592 1.987 18.385 Vibrational 0.665 1.754 1.696 Vibration 1 0.665 1.754 1.696 Q Log10(Q) Ln(Q) Total Bot 0.339794D+12 11.531216 26.551607 Total V=0 0.628621D+12 11.798389 27.166795 Vib (Bot) 0.763670D+00 -0.117094 -0.269620 Vib (Bot) 1 0.763670D+00 -0.117094 -0.269620 Vib (V=0) 0.141279D+01 0.150079 0.345569 Vib (V=0) 1 0.141279D+01 0.150079 0.345569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116060D+09 8.064683 18.569618 Rotational 0.383379D+04 3.583628 8.251608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 -0.000008946 2 35 0.000000000 0.000000000 0.000008946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008946 RMS 0.000005165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008946 RMS 0.000008946 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 0.11970 ITU= 0 Eigenvalues --- 0.11970 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005285 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 4.78423 0.00001 0.00000 0.00007 0.00007 4.78431 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.343129D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\Gen\Br1I1\BESSELMAN\14-Jun-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\BrI\ \0,1\I,0.,0.,-0.0308530977\Br,0.,0.,2.5008530977\\Version=EM64L-G09Rev D.01\State=1-SG\HF=-9493.6811872\RMSD=2.495e-09\RMSF=5.165e-06\Thermal =0.0034209\Dipole=0.,0.,-0.2892644\DipoleDeriv=0.0604311,0.,0.,0.,0.06 04311,0.,0.,0.,0.2753314,-0.0604311,0.,0.,0.,-0.0604311,0.,0.,0.,-0.27 53314\Polar=25.5279222,0.,25.5279222,0.,0.,66.7307423\PG=C*V [C*(Br1I1 )]\NImag=0\\0.00016170,0.,0.00016170,0.,0.,0.11970372,-0.00016171,0.,0 .,0.00016171,0.,-0.00016171,0.,0.,0.00016171,0.,0.,-0.11970372,0.,0.,0 .11970373\\0.,0.,0.00000895,0.,0.,-0.00000895\\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 58.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 14 09:18:07 2019.