Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254232/Gau-15594.inp" -scrdir="/scratch/webmo-13362/254232/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15595. 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 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ---- F3Br ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 Variables: B1 1.86 B2 1.86 B3 1.86 A1 90.00001 A2 90.00001 D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.86 estimate D2E/DX2 ! ! R2 R(1,3) 1.86 estimate D2E/DX2 ! ! R3 R(1,4) 1.86 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 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 35 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.860000 3 9 0 1.859999 0.000000 0.000000 4 9 0 -1.859999 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.860000 0.000000 3 F 1.859999 2.630437 0.000000 4 F 1.859999 2.630437 3.719998 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.270000 2 9 0 0.000000 0.000000 -1.590000 3 9 0 0.000000 1.859999 0.270000 4 9 0 0.000000 -1.859999 0.270000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9385318 3.8445416 2.6882860 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 312.9689461872 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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 (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5186267. 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2871.03528350 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.11468 -62.06800 -56.59005 -56.58913 -56.58241 Alpha occ. eigenvalues -- -24.75364 -24.68970 -24.68970 -8.77430 -6.72667 Alpha occ. eigenvalues -- -6.72532 -6.70435 -2.84728 -2.84692 -2.83028 Alpha occ. eigenvalues -- -2.82929 -2.82391 -1.21508 -1.15759 -1.15470 Alpha occ. eigenvalues -- -0.85047 -0.54792 -0.54377 -0.48812 -0.44718 Alpha occ. eigenvalues -- -0.42284 -0.40526 -0.40251 -0.39356 -0.36929 Alpha occ. eigenvalues -- -0.32312 Alpha virt. eigenvalues -- -0.18029 -0.06368 0.20744 0.36457 0.38093 Alpha virt. eigenvalues -- 0.38584 0.39628 0.44144 0.44790 0.52378 Alpha virt. eigenvalues -- 0.68807 1.07672 1.11733 1.12979 1.19723 Alpha virt. eigenvalues -- 1.20123 1.25300 1.25712 1.26016 1.30570 Alpha virt. eigenvalues -- 1.44233 1.51606 1.69442 1.69813 1.80833 Alpha virt. eigenvalues -- 1.81133 1.81302 1.83021 1.84431 1.84822 Alpha virt. eigenvalues -- 1.85693 1.87585 1.87823 1.90513 2.00827 Alpha virt. eigenvalues -- 2.06438 2.14312 2.28894 2.87094 3.75950 Alpha virt. eigenvalues -- 3.84592 4.01891 8.48798 73.29307 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.616398 0.127841 0.128280 0.128280 2 F 0.127841 9.154888 -0.007501 -0.007501 3 F 0.128280 -0.007501 9.244771 0.000187 4 F 0.128280 -0.007501 0.000187 9.244771 Mulliken charges: 1 1 Br 0.999201 2 F -0.267727 3 F -0.365737 4 F -0.365737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.999201 2 F -0.267727 3 F -0.365737 4 F -0.365737 Electronic spatial extent (au): = 391.8981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.2728 Tot= 1.2728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9996 YY= -38.4686 ZZ= -30.6945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3880 YY= -5.0811 ZZ= 2.6931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.4636 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2145 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4224 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.6503 YYYY= -243.7350 ZZZZ= -101.1083 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.1748 XXZZ= -21.5146 YYZZ= -54.5888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.129689461872D+02 E-N=-7.469851791341D+03 KE= 2.853180350113D+03 Symmetry A1 KE= 2.025944278383D+03 Symmetry A2 KE= 4.909605205590D+01 Symmetry B1 KE= 3.481173733494D+02 Symmetry B2 KE= 4.300226463250D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.026961691 2 9 0.000000000 0.000000000 -0.036369075 3 9 -0.008528988 0.000000000 0.004703692 4 9 0.008528988 0.000000000 0.004703692 ------------------------------------------------------------------- Cartesian Forces: Max 0.036369075 RMS 0.013660708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036369075 RMS 0.014363246 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 R2 R3 A1 A2 R1 0.20353 R2 0.00000 0.20353 R3 0.00000 0.00000 0.20353 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00230 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.08487 0.20353 0.20353 0.20353 Eigenvalues --- 0.25000 RFO step: Lambda=-8.85705793D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11364590 RMS(Int)= 0.00311561 Iteration 2 RMS(Cart)= 0.00312784 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.11D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51489 -0.03637 0.00000 -0.17124 -0.17124 3.34365 R2 3.51489 -0.00853 0.00000 -0.04016 -0.04016 3.47473 R3 3.51489 -0.00853 0.00000 -0.04016 -0.04016 3.47473 A1 1.57080 -0.00551 0.00000 -0.05880 -0.05880 1.51200 A2 1.57080 -0.00551 0.00000 -0.05880 -0.05880 1.51200 A3 3.14159 -0.01102 0.00000 -0.11760 -0.11760 3.02399 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036369 0.000450 NO RMS Force 0.014363 0.000300 NO Maximum Displacement 0.230527 0.001800 NO RMS Displacement 0.113422 0.001200 NO Predicted change in Energy=-4.664534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.031375 2 9 0 0.000000 0.000000 1.738010 3 9 0 1.835571 0.000000 0.076682 4 9 0 -1.835571 0.000000 0.076682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.769385 0.000000 3 F 1.838749 2.475749 0.000000 4 F 1.838749 2.475749 3.671142 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.288217 2 9 0 0.000000 0.000000 -1.481167 3 9 0 0.000000 1.835571 0.180161 4 9 0 0.000000 -1.835571 0.180161 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2193264 3.9475502 2.8475793 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 321.8196393402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/254232/Gau-15595.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 (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 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=5186267. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2871.04038804 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 0.000502275 2 9 0.000000000 0.000000000 -0.001711808 3 9 0.000418047 0.000000000 0.000604766 4 9 -0.000418047 0.000000000 0.000604766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711808 RMS 0.000596069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711808 RMS 0.000868930 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-03 DEPred=-4.66D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9256D-01 Trust test= 1.09D+00 RLast= 2.31D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20228 R2 0.00325 0.20521 R3 0.00325 0.00168 0.20521 A1 -0.04104 -0.00913 -0.00913 0.22703 A2 -0.04104 -0.00913 -0.00913 -0.02297 0.22703 A3 0.03899 0.01013 0.01013 0.00513 0.00513 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.01350 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08382 0.19948 0.20353 0.20972 Eigenvalues --- 0.25000 RFO step: Lambda=-1.61846873D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04404. Iteration 1 RMS(Cart)= 0.00930362 RMS(Int)= 0.00003590 Iteration 2 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34365 -0.00171 -0.00754 0.00084 -0.00670 3.33696 R2 3.47473 0.00045 -0.00177 0.00458 0.00281 3.47754 R3 3.47473 0.00045 -0.00177 0.00458 0.00281 3.47754 A1 1.51200 -0.00067 -0.00259 -0.00384 -0.00643 1.50557 A2 1.51200 -0.00067 -0.00259 -0.00384 -0.00643 1.50557 A3 3.02399 -0.00134 -0.00518 -0.00768 -0.01286 3.01113 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.016264 0.001800 NO RMS Displacement 0.009312 0.001200 NO Predicted change in Energy=-2.368891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 -0.036437 2 9 0 0.000000 0.000000 1.729404 3 9 0 1.836323 0.000000 0.083516 4 9 0 -1.836323 0.000000 0.083516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.765841 0.000000 3 F 1.840237 2.465974 0.000000 4 F 1.840237 2.465974 3.672646 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.291157 2 9 0 0.000000 0.000000 -1.474684 3 9 0 0.000000 1.836323 0.171203 4 9 0 0.000000 -1.836323 0.171203 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2920782 3.9443182 2.8515104 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 321.9945828480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/254232/Gau-15595.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 (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=5186267. 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) = -2871.04040573 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0062 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000033005 2 9 0.000000000 0.000000000 0.000166275 3 9 -0.000226407 0.000000000 -0.000066635 4 9 0.000226407 0.000000000 -0.000066635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226407 RMS 0.000108065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230269 RMS 0.000139317 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-05 DEPred=-2.37D-05 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2711D-02 Trust test= 7.47D-01 RLast= 1.76D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22793 R2 -0.00373 0.20620 R3 -0.00373 0.00267 0.20620 A1 -0.05851 -0.00204 -0.00204 0.19928 A2 -0.05851 -0.00204 -0.00204 -0.05072 0.19928 A3 0.08424 -0.00348 -0.00348 0.01213 0.01213 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.05614 A4 0.00000 0.00230 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.09940 0.20353 0.20752 0.23299 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.40819542D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89415 0.10585 Iteration 1 RMS(Cart)= 0.00088759 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33696 0.00017 0.00071 -0.00013 0.00058 3.33754 R2 3.47754 -0.00023 -0.00030 -0.00077 -0.00107 3.47648 R3 3.47754 -0.00023 -0.00030 -0.00077 -0.00107 3.47648 A1 1.50557 0.00006 0.00068 -0.00019 0.00050 1.50606 A2 1.50557 0.00006 0.00068 -0.00019 0.00050 1.50606 A3 3.01113 0.00012 0.00136 -0.00037 0.00099 3.01212 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-3.829755D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7658 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.8402 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.8402 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 86.2626 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 86.2626 -DE/DX = 0.0001 ! ! A3 L(3,1,4,2,-1) 172.5252 -DE/DX = 0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -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 -0.036437 2 9 0 0.000000 0.000000 1.729404 3 9 0 1.836323 0.000000 0.083516 4 9 0 -1.836323 0.000000 0.083516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.765841 0.000000 3 F 1.840237 2.465974 0.000000 4 F 1.840237 2.465974 3.672646 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.291157 2 9 0 0.000000 0.000000 -1.474684 3 9 0 0.000000 1.836323 0.171203 4 9 0 0.000000 -1.836323 0.171203 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2920782 3.9443182 2.8515104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.11370 -62.06628 -56.58852 -56.58779 -56.58087 Alpha occ. eigenvalues -- -24.75695 -24.68491 -24.68491 -8.77301 -6.72536 Alpha occ. eigenvalues -- -6.72383 -6.70319 -2.84614 -2.84534 -2.82904 Alpha occ. eigenvalues -- -2.82787 -2.82273 -1.24295 -1.15645 -1.15533 Alpha occ. eigenvalues -- -0.84480 -0.55689 -0.55301 -0.50289 -0.45810 Alpha occ. eigenvalues -- -0.42247 -0.40320 -0.40117 -0.38786 -0.36942 Alpha occ. eigenvalues -- -0.31623 Alpha virt. eigenvalues -- -0.14729 -0.05124 0.20779 0.37027 0.38328 Alpha virt. eigenvalues -- 0.38796 0.40057 0.44690 0.46739 0.53897 Alpha virt. eigenvalues -- 0.69824 1.09189 1.13005 1.13098 1.17232 Alpha virt. eigenvalues -- 1.20703 1.25215 1.25978 1.26079 1.34503 Alpha virt. eigenvalues -- 1.45834 1.54222 1.68230 1.72424 1.79039 Alpha virt. eigenvalues -- 1.79872 1.81117 1.81361 1.84832 1.85056 Alpha virt. eigenvalues -- 1.87250 1.90147 1.91673 1.92107 2.01976 Alpha virt. eigenvalues -- 2.04025 2.18515 2.35453 2.88297 3.79121 Alpha virt. eigenvalues -- 3.92307 4.02406 8.48829 73.37173 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.581585 0.129570 0.133486 0.133486 2 F 0.129570 9.173304 -0.013709 -0.013709 3 F 0.133486 -0.013709 9.253240 0.000191 4 F 0.133486 -0.013709 0.000191 9.253240 Mulliken charges: 1 1 Br 1.021873 2 F -0.275456 3 F -0.373209 4 F -0.373209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.021873 2 F -0.275456 3 F -0.373209 4 F -0.373209 Electronic spatial extent (au): = 373.1956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3460 Tot= 1.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9315 YY= -38.3913 ZZ= -30.3008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2763 YY= -5.1834 ZZ= 2.9071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.1406 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1292 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6857 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5841 YYYY= -237.9582 ZZZZ= -89.1954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2946 XXZZ= -19.5535 YYZZ= -51.5257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.219945828480D+02 E-N=-7.487970008884D+03 KE= 2.853310619254D+03 Symmetry A1 KE= 2.026018316196D+03 Symmetry A2 KE= 4.907890037761D+01 Symmetry B1 KE= 3.481357562362D+02 Symmetry B2 KE= 4.300776464436D+02 B after Tr= 0.000000 0.000000 0.028875 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Br F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 Variables: B1=1.76584112 B2=1.84023669 B3=1.84023669 A1=86.26259232 A2=86.26259232 D1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\Br1F3\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\F3Br\\0,1\Br,0.,0.000 0000053,-0.036437278\F,0.,0.0000000006,1.729403847\F,1.8363230057,-0.0 000000095,0.0835163804\F,-1.8363230057,0.0000000194,0.0835163804\\Vers ion=EM64L-G09RevD.01\State=1-A1\HF=-2871.0404057\RMSD=7.200e-09\RMSF=1 .081e-04\Dipole=0.,0.,-0.5295544\Quadrupole=-3.8537593,1.6924015,2.161 3577,0.,0.,0.\PG=C02V [C2(F1Br1),SGV(F2)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 1 minutes 13.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:15:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/254232/Gau-15595.chk" ---- F3Br ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,0.,0.0000000051,-0.036437278 F,0,0.,0.0000000003,1.729403847 F,0,1.8363230057,-0.0000000097,0.0835163804 F,0,-1.8363230057,0.0000000192,0.0835163804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7658 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8402 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8402 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 86.2626 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 86.2626 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 172.5252 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 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 35 0 0.000000 0.000000 -0.036437 2 9 0 0.000000 0.000000 1.729404 3 9 0 1.836323 0.000000 0.083516 4 9 0 -1.836323 0.000000 0.083516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.765841 0.000000 3 F 1.840237 2.465974 0.000000 4 F 1.840237 2.465974 3.672646 0.000000 Stoichiometry BrF3 Framework group C2V[C2(FBr),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.291157 2 9 0 0.000000 0.000000 -1.474684 3 9 0 0.000000 1.836323 0.171203 4 9 0 0.000000 -1.836323 0.171203 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2920782 3.9443182 2.8515104 Standard basis: 6-31G(d) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 75 basis functions, 167 primitive gaussians, 75 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 321.9945828480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 75 RedAO= T EigKep= 1.49D-03 NBF= 35 7 13 20 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 35 7 13 20 Initial guess from the checkpoint file: "/scratch/webmo-13362/254232/Gau-15595.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 (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5186267. 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) = -2871.04040573 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 75 NBasis= 75 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 75 NOA= 31 NOB= 31 NVA= 44 NVB= 44 **** Warning!!: The largest alpha MO coefficient is 0.19737572D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Estimated number of processors is: 11 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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=1111 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=5151187. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.14D-14 8.33D-09 XBig12= 5.51D+01 5.60D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.14D-14 8.33D-09 XBig12= 1.27D+01 9.55D-01. 12 vectors produced by pass 2 Test12= 1.14D-14 8.33D-09 XBig12= 1.27D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 1.14D-14 8.33D-09 XBig12= 3.55D-03 1.44D-02. 12 vectors produced by pass 4 Test12= 1.14D-14 8.33D-09 XBig12= 2.12D-05 1.33D-03. 12 vectors produced by pass 5 Test12= 1.14D-14 8.33D-09 XBig12= 9.80D-08 8.96D-05. 6 vectors produced by pass 6 Test12= 1.14D-14 8.33D-09 XBig12= 7.81D-11 2.29D-06. 2 vectors produced by pass 7 Test12= 1.14D-14 8.33D-09 XBig12= 5.54D-14 5.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 24.62 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 (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -483.11370 -62.06628 -56.58852 -56.58779 -56.58087 Alpha occ. eigenvalues -- -24.75695 -24.68491 -24.68491 -8.77301 -6.72536 Alpha occ. eigenvalues -- -6.72383 -6.70319 -2.84614 -2.84534 -2.82904 Alpha occ. eigenvalues -- -2.82787 -2.82273 -1.24295 -1.15645 -1.15533 Alpha occ. eigenvalues -- -0.84480 -0.55689 -0.55301 -0.50289 -0.45810 Alpha occ. eigenvalues -- -0.42247 -0.40320 -0.40117 -0.38786 -0.36942 Alpha occ. eigenvalues -- -0.31623 Alpha virt. eigenvalues -- -0.14729 -0.05124 0.20779 0.37027 0.38328 Alpha virt. eigenvalues -- 0.38796 0.40057 0.44690 0.46739 0.53897 Alpha virt. eigenvalues -- 0.69824 1.09189 1.13005 1.13098 1.17232 Alpha virt. eigenvalues -- 1.20703 1.25215 1.25978 1.26079 1.34503 Alpha virt. eigenvalues -- 1.45834 1.54222 1.68230 1.72424 1.79039 Alpha virt. eigenvalues -- 1.79872 1.81117 1.81361 1.84832 1.85056 Alpha virt. eigenvalues -- 1.87250 1.90147 1.91673 1.92107 2.01976 Alpha virt. eigenvalues -- 2.04025 2.18515 2.35453 2.88297 3.79121 Alpha virt. eigenvalues -- 3.92307 4.02406 8.48829 73.37173 Condensed to atoms (all electrons): 1 2 3 4 1 Br 33.581585 0.129570 0.133486 0.133486 2 F 0.129570 9.173304 -0.013709 -0.013709 3 F 0.133486 -0.013709 9.253240 0.000191 4 F 0.133486 -0.013709 0.000191 9.253240 Mulliken charges: 1 1 Br 1.021873 2 F -0.275456 3 F -0.373209 4 F -0.373209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.021873 2 F -0.275456 3 F -0.373209 4 F -0.373209 APT charges: 1 1 Br 1.513807 2 F -0.331962 3 F -0.590922 4 F -0.590922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br 1.513807 2 F -0.331962 3 F -0.590922 4 F -0.590922 Electronic spatial extent (au): = 373.1956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3460 Tot= 1.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9315 YY= -38.3913 ZZ= -30.3008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2763 YY= -5.1834 ZZ= 2.9071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.1406 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1292 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6857 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.5841 YYYY= -237.9582 ZZZZ= -89.1954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.2946 XXZZ= -19.5535 YYZZ= -51.5257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.219945828480D+02 E-N=-7.487970009193D+03 KE= 2.853310619663D+03 Symmetry A1 KE= 2.026018316363D+03 Symmetry A2 KE= 4.907890042711D+01 Symmetry B1 KE= 3.481357562887D+02 Symmetry B2 KE= 4.300776465841D+02 Exact polarizability: 14.320 0.000 36.696 0.000 0.000 22.847 Approx polarizability: 19.814 0.000 77.315 0.000 0.000 41.177 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 5 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0139 -0.0122 -0.0108 24.1407 38.2048 44.8412 Low frequencies --- 225.7542 248.5360 327.9053 Diagonal vibrational polarizability: 5.8600116 16.9869786 8.2634101 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 2 3 A1 B1 B2 Frequencies -- 225.7542 248.5256 327.8938 Red. masses -- 22.8998 24.4345 19.7691 Frc consts -- 0.6876 0.8892 1.2523 IR Inten -- 12.1180 13.4496 3.1572 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.26 0.30 0.00 0.00 0.00 -0.11 0.00 2 9 0.00 0.00 0.25 0.09 0.00 0.00 0.00 0.81 0.00 3 9 0.00 -0.08 -0.66 -0.67 0.00 0.00 0.00 -0.17 -0.38 4 9 0.00 0.08 -0.66 -0.67 0.00 0.00 0.00 -0.17 0.38 4 5 6 A1 B2 A1 Frequencies -- 559.8432 632.4894 669.9281 Red. masses -- 19.0394 25.4274 22.2432 Frc consts -- 3.5159 5.9932 5.8817 IR Inten -- 1.9939 240.7688 28.2433 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.03 0.00 0.33 0.00 0.00 0.00 -0.23 2 9 0.00 0.00 0.23 0.00 -0.03 0.00 0.00 0.00 0.94 3 9 0.00 0.68 -0.06 0.00 -0.67 0.06 0.00 -0.18 0.01 4 9 0.00 -0.68 -0.06 0.00 -0.67 -0.06 0.00 0.18 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 135.91355 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.352457 457.554663 632.907120 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49394 0.18930 0.13685 Rotational constants (GHZ): 10.29208 3.94432 2.85151 Zero-point vibrational energy 15936.9 (Joules/Mol) 3.80900 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 324.81 357.57 471.77 805.49 910.01 (Kelvin) 963.88 Zero-point correction= 0.006070 (Hartree/Particle) Thermal correction to Energy= 0.010751 Thermal correction to Enthalpy= 0.011695 Thermal correction to Gibbs Free Energy= -0.021981 Sum of electronic and zero-point Energies= -2871.034336 Sum of electronic and thermal Energies= -2871.029655 Sum of electronic and thermal Enthalpies= -2871.028711 Sum of electronic and thermal Free Energies= -2871.062387 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.746 14.118 70.877 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.633 Rotational 0.889 2.981 24.055 Vibrational 4.969 8.157 6.189 Vibration 1 0.650 1.802 1.912 Vibration 2 0.662 1.765 1.741 Vibration 3 0.711 1.620 1.270 Vibration 4 0.915 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.128957D+11 10.110446 23.280163 Total V=0 0.798839D+13 12.902460 29.709011 Vib (Bot) 0.513373D-02 -2.289567 -5.271922 Vib (Bot) 1 0.874054D+00 -0.058462 -0.134613 Vib (Bot) 2 0.785866D+00 -0.104652 -0.240970 Vib (Bot) 3 0.570574D+00 -0.243688 -0.561112 Vib (Bot) 4 0.277660D+00 -0.556486 -1.281357 Vib (V=0) 0.318014D+01 0.502446 1.156925 Vib (V=0) 1 0.150696D+01 0.178102 0.410095 Vib (V=0) 2 0.143144D+01 0.155774 0.358682 Vib (V=0) 3 0.125865D+01 0.099906 0.230042 Vib (V=0) 4 0.107192D+01 0.030163 0.069454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.622801D+08 7.794349 17.947153 Rotational 0.403333D+05 4.605664 10.604933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000033000 2 9 0.000000000 0.000000000 0.000166272 3 9 -0.000226406 0.000000000 -0.000066636 4 9 0.000226406 0.000000000 -0.000066636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226406 RMS 0.000108065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230268 RMS 0.000139317 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 R2 R3 A1 A2 R1 0.25734 R2 0.01034 0.21236 R3 0.01034 0.01753 0.21236 A1 0.00630 0.00430 -0.00928 0.15263 A2 0.00630 -0.00928 0.00430 -0.11701 0.15263 A3 0.01260 -0.00499 -0.00499 0.03562 0.03562 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.07123 A4 0.00000 0.07733 D1 0.00000 0.05793 0.04340 ITU= 0 Eigenvalues --- 0.10447 0.12073 0.19245 0.22519 0.26442 Eigenvalues --- 0.27203 Angle between quadratic step and forces= 15.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086475 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.29D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33696 0.00017 0.00000 0.00066 0.00066 3.33761 R2 3.47754 -0.00023 0.00000 -0.00100 -0.00100 3.47654 R3 3.47754 -0.00023 0.00000 -0.00100 -0.00100 3.47654 A1 1.50557 0.00006 0.00000 0.00048 0.00048 1.50604 A2 1.50557 0.00006 0.00000 0.00048 0.00048 1.50604 A3 3.01113 0.00012 0.00000 0.00095 0.00095 3.01208 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-3.705238D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7658 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.8402 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.8402 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 86.2626 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 86.2626 -DE/DX = 0.0001 ! ! A3 L(3,1,4,2,-1) 172.5252 -DE/DX = 0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\Br1F3\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\F3Br\\0,1\Br,0.,0.0000000051,-0.036437278\F,0.,0.0000000003,1.72940 3847\F,1.8363230057,-0.0000000097,0.0835163804\F,-1.8363230057,0.00000 00192,0.0835163804\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2871.04040 57\RMSD=7.320e-10\RMSF=1.081e-04\ZeroPoint=0.00607\Thermal=0.0107508\D ipole=0.,0.,-0.5295546\DipoleDeriv=2.6971837,0.,0.,0.,0.6909006,0.,0., 0.,1.1533361,-0.2969267,0.,0.,0.,-0.1196467,0.,0.,0.,-0.579312,-1.2001 285,0.,0.0491788,0.,-0.2856269,0.,-0.1448376,0.,-0.287012,-1.2001285,0 .,-0.0491788,0.,-0.2856269,0.,0.1448376,0.,-0.287012\Polar=36.695536,- 0.0000002,14.3200369,0.,0.,22.8466731\PG=C02V [C2(F1Br1),SGV(F2)]\NIma g=0\\0.41613889,0.,0.05544946,0.,0.,0.29433250,-0.03839967,0.,0.,0.048 99331,0.,0.00258524,0.,0.,0.00146515,0.,0.,-0.24784244,0.,0.,0.2573391 4,-0.18886961,0.,-0.02814675,-0.00529682,0.,0.01067142,0.21131811,0.,- 0.02901735,0.,0.,-0.00202519,0.,0.,0.01604597,-0.02876980,0.,-0.023245 03,0.02257506,0.,-0.00474835,0.01183504,0.,0.02500259,-0.18886961,0.,0 .02814675,-0.00529682,0.,-0.01067142,-0.01715168,0.,-0.00564029,0.2113 1811,0.,-0.02901735,0.,0.,-0.00202519,0.,0.,0.01499657,0.,0.,0.0160459 7,0.02876980,0.,-0.02324503,-0.02257506,0.,-0.00474835,0.00564029,0.,0 .00299079,-0.01183504,0.,0.02500259\\0.,0.,0.00003300,0.,0.,-0.0001662 7,0.00022641,0.,0.00006664,-0.00022641,0.,0.00006664\\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 49.7 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:15:14 2018.