Entering Link 1 = C:\G09W\l1.exe PID= 3808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\BrF3\brf3_optcorrect.chk ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 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=1,17=8,24=10,25=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -1.49702 -0.18699 0. F 0.00821 0.81818 0. F -3.122 -0.98421 0. F -2.36047 1.30058 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.81 estimate D2E/DX2 ! ! R2 R(1,3) 1.81 estimate D2E/DX2 ! ! R3 R(1,4) 1.72 estimate D2E/DX2 ! ! A1 A(2,1,3) 172.3984 estimate D2E/DX2 ! ! A2 A(2,1,4) 86.3984 estimate D2E/DX2 ! ! A3 A(3,1,4) 86.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 -1.497023 -0.186988 0.000000 2 9 0 0.008211 0.818183 0.000000 3 9 0 -3.121997 -0.984209 0.000000 4 9 0 -2.360474 1.300578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.810000 0.000000 3 F 1.810000 3.612038 0.000000 4 F 1.720000 2.417307 2.408354 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.284510 0.000000 2 9 0 1.806377 0.170041 0.000000 3 9 0 -1.805645 0.159020 0.000000 4 9 0 -0.000732 -1.435490 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8568365 4.0777649 2.9643662 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.6168546424 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=1955987. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.444486711 A.U. after 16 cycles Convg = 0.6863D-08 -V/T = 2.0319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.74994 -24.67187 -24.67131 -1.26354 -1.15996 Alpha occ. eigenvalues -- -1.15934 -0.84296 -0.56928 -0.56114 -0.51702 Alpha occ. eigenvalues -- -0.46033 -0.42470 -0.40292 -0.39423 -0.38299 Alpha occ. eigenvalues -- -0.36125 -0.31611 Alpha virt. eigenvalues -- -0.13089 -0.03828 0.40127 0.42789 0.42975 Alpha virt. eigenvalues -- 0.97118 1.13990 1.14367 1.17676 1.23641 Alpha virt. eigenvalues -- 1.24612 1.25515 1.27605 1.36425 1.38801 Alpha virt. eigenvalues -- 1.51629 1.70276 1.73016 1.76712 1.77652 Alpha virt. eigenvalues -- 1.78424 1.79884 1.82792 1.83352 1.84391 Alpha virt. eigenvalues -- 1.84971 1.85102 1.87054 1.91102 1.94492 Alpha virt. eigenvalues -- 2.00974 2.16205 18.21063 Condensed to atoms (all electrons): 1 2 3 4 1 Br 5.621173 -0.022660 -0.022315 0.018957 2 F -0.022660 9.545003 0.000689 -0.021231 3 F -0.022315 0.000689 9.545642 -0.021680 4 F 0.018957 -0.021231 -0.021680 9.424660 Mulliken atomic charges: 1 1 Br 1.404844 2 F -0.501801 3 F -0.502336 4 F -0.400707 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.404844 2 F -0.501801 3 F -0.502336 4 F -0.400707 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 347.8772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0055 Y= 1.5094 Z= 0.0000 Tot= 1.5094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5324 YY= -27.4357 ZZ= -27.7985 XY= -0.0287 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9435 YY= 3.1532 ZZ= 2.7903 XY= -0.0287 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0100 YYY= 7.3922 ZZZ= 0.0000 XYY= -0.0127 XXY= 0.1621 XXZ= 0.0000 XZZ= 0.0013 YZZ= 1.1069 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -239.0617 YYYY= -85.1935 ZZZZ= -24.9450 XXXY= -0.3716 XXXZ= 0.0000 YYYX= -0.3013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.2123 XXZZ= -39.7536 YYZZ= -18.8155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1025 N-N= 1.036168546424D+02 E-N=-9.493637946507D+02 KE= 3.027784416267D+02 Symmetry A' KE= 2.819240234332D+02 Symmetry A" KE= 2.085441819349D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.024756879 -0.043784386 0.000000000 2 9 0.020409702 0.017719160 0.000000000 3 9 -0.025364946 -0.009299895 0.000000000 4 9 -0.019801635 0.035365121 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043784386 RMS 0.021666343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040526564 RMS 0.021249691 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 0.23461 R2 0.00000 0.23461 R3 0.00000 0.00000 0.30859 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01561 ITU= 0 Eigenvalues --- 0.01561 0.23461 0.23461 0.25000 0.25000 Eigenvalues --- 0.30859 RFO step: Lambda=-1.12908905D-02 EMin= 1.56087323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06607466 RMS(Int)= 0.00042454 Iteration 2 RMS(Cart)= 0.00059659 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42040 0.02682 0.00000 0.10905 0.10905 3.52945 R2 3.42040 0.02687 0.00000 0.10926 0.10926 3.52966 R3 3.25033 0.04053 0.00000 0.12669 0.12669 3.37702 A1 3.00892 -0.00710 0.00000 -0.02716 -0.02716 2.98176 A2 1.50794 -0.00456 0.00000 -0.01745 -0.01745 1.49048 A3 1.50098 -0.00254 0.00000 -0.00970 -0.00970 1.49128 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040527 0.000450 NO RMS Force 0.021250 0.000300 NO Maximum Displacement 0.089779 0.001800 NO RMS Displacement 0.065914 0.001200 NO Predicted change in Energy=-5.877000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.482382 -0.214705 0.000000 2 9 0 0.055593 0.844993 0.000000 3 9 0 -3.169506 -1.016173 0.000000 4 9 0 -2.374987 1.333449 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.867706 0.000000 3 F 1.867816 3.723600 0.000000 4 F 1.787043 2.479174 2.480319 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.302698 0.000000 2 9 0 -1.861702 0.153061 0.000000 3 9 0 1.861898 0.154127 0.000000 4 9 0 -0.000196 -1.484345 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1138361 3.8371070 2.7817382 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.4360354991 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1955987. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.450298417 A.U. after 18 cycles Convg = 0.8388D-09 -V/T = 2.0328 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.003941709 -0.006802548 0.000000000 2 9 -0.000351348 0.001646788 0.000000000 3 9 -0.001237549 0.001195892 0.000000000 4 9 -0.002352812 0.003959868 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006802548 RMS 0.002720678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004605717 RMS 0.002473718 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.81D-03 DEPred=-5.88D-03 R= 9.89D-01 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.0758D-01 Trust test= 9.89D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23989 R2 0.00539 0.24012 R3 -0.00216 -0.00202 0.29125 A1 0.00758 0.00758 0.01290 0.24683 A2 0.00328 0.00328 0.00611 -0.00183 0.24899 A3 0.00430 0.00430 0.00679 -0.00134 -0.00082 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24949 D1 0.00000 0.01561 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.22921 0.23461 0.24993 0.25664 Eigenvalues --- 0.29619 RFO step: Lambda=-1.01818696D-04 EMin= 1.56087323D-02 Quartic linear search produced a step of 0.10012. Iteration 1 RMS(Cart)= 0.00948807 RMS(Int)= 0.00006822 Iteration 2 RMS(Cart)= 0.00007142 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52945 0.00064 0.01092 -0.00546 0.00546 3.53491 R2 3.52966 0.00060 0.01094 -0.00566 0.00527 3.53494 R3 3.37702 0.00461 0.01269 0.00616 0.01884 3.39587 A1 2.98176 -0.00373 -0.00272 -0.01425 -0.01697 2.96479 A2 1.49048 -0.00176 -0.00175 -0.00638 -0.00812 1.48236 A3 1.49128 -0.00196 -0.00097 -0.00788 -0.00885 1.48243 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004606 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.017129 0.001800 NO RMS Displacement 0.009496 0.001200 NO Predicted change in Energy=-8.530784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.477051 -0.223769 0.000000 2 9 0 0.054342 0.850455 0.000000 3 9 0 -3.173522 -1.011906 0.000000 4 9 0 -2.375051 1.332785 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.870594 0.000000 3 F 1.870608 3.726593 0.000000 4 F 1.797015 2.476811 2.476919 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.308804 0.000000 2 9 0 -1.863286 0.143609 0.000000 3 9 0 1.863307 0.143700 0.000000 4 9 0 -0.000021 -1.488212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0335052 3.8309474 2.7724016 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.3092904522 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=1955987. SCF Done: E(RB3LYP) = -312.450422415 A.U. after 10 cycles Convg = 0.2603D-08 -V/T = 2.0328 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001173255 -0.002032632 0.000000000 2 9 -0.001129645 0.000369028 0.000000000 3 9 0.000248017 0.001169432 0.000000000 4 9 -0.000291627 0.000494173 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032632 RMS 0.000850428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002246918 RMS 0.001129195 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-04 DEPred=-8.53D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7211D-02 Trust test= 1.45D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25132 R2 0.01667 0.25124 R3 0.01540 0.01542 0.29175 A1 0.01540 0.01509 0.06409 0.19529 A2 0.00764 0.00747 0.03238 -0.02718 0.23655 A3 0.00776 0.00762 0.03171 -0.02753 -0.01374 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23621 D1 0.00000 0.01561 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.12836 0.23461 0.25009 0.25638 Eigenvalues --- 0.34290 RFO step: Lambda=-3.23214693D-05 EMin= 1.56087323D-02 Quartic linear search produced a step of 0.48414. Iteration 1 RMS(Cart)= 0.00975118 RMS(Int)= 0.00006189 Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53491 -0.00071 0.00264 -0.00430 -0.00166 3.53325 R2 3.53494 -0.00072 0.00255 -0.00427 -0.00171 3.53322 R3 3.39587 0.00057 0.00912 -0.00152 0.00760 3.40347 A1 2.96479 -0.00225 -0.00822 -0.00795 -0.01617 2.94862 A2 1.48236 -0.00111 -0.00393 -0.00411 -0.00804 1.47432 A3 1.48243 -0.00113 -0.00428 -0.00385 -0.00813 1.47430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002247 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.013895 0.001800 NO RMS Displacement 0.009757 0.001200 NO Predicted change in Energy=-3.011566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.472801 -0.231122 0.000000 2 9 0 0.049156 0.854919 0.000000 3 9 0 -3.174774 -1.005118 0.000000 4 9 0 -2.372863 1.328885 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.869716 0.000000 3 F 1.869701 3.722024 0.000000 4 F 1.801037 2.467958 2.467921 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.313735 0.000000 2 9 0 1.861020 0.133612 0.000000 3 9 0 -1.861004 0.133610 0.000000 4 9 0 -0.000016 -1.487302 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0167040 3.8403591 2.7760385 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.4241740155 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=1955987. SCF Done: E(RB3LYP) = -312.450460578 A.U. after 12 cycles Convg = 0.5087D-08 -V/T = 2.0328 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000109998 0.000197919 0.000000000 2 9 -0.000669170 -0.000074466 0.000000000 3 9 0.000395335 0.000538472 0.000000000 4 9 0.000383833 -0.000661926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669170 RMS 0.000357808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000770939 RMS 0.000555793 Search for a local minimum. Step number 4 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 3 4 DE= -3.82D-05 DEPred=-3.01D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4046D-02 Trust test= 1.27D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23552 R2 0.00084 0.23539 R3 0.00855 0.00822 0.31594 A1 -0.00834 -0.00855 0.04263 0.15871 A2 -0.00408 -0.00421 0.02247 -0.04532 0.22761 A3 -0.00427 -0.00434 0.02016 -0.04597 -0.02293 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22697 D1 0.00000 0.01561 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.09832 0.23461 0.23769 0.25019 Eigenvalues --- 0.32934 RFO step: Lambda=-7.17486689D-06 EMin= 1.56087323D-02 Quartic linear search produced a step of 0.31513. Iteration 1 RMS(Cart)= 0.00507215 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53325 -0.00059 -0.00052 -0.00229 -0.00281 3.53044 R2 3.53322 -0.00058 -0.00054 -0.00226 -0.00280 3.53042 R3 3.40347 -0.00077 0.00240 -0.00330 -0.00090 3.40256 A1 2.94862 -0.00077 -0.00510 -0.00173 -0.00682 2.94179 A2 1.47432 -0.00039 -0.00253 -0.00087 -0.00340 1.47091 A3 1.47430 -0.00038 -0.00256 -0.00086 -0.00342 1.47088 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.007264 0.001800 NO RMS Displacement 0.005073 0.001200 NO Predicted change in Energy=-5.977788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.471308 -0.233702 0.000000 2 9 0 0.045728 0.856655 0.000000 3 9 0 -3.174561 -1.001274 0.000000 4 9 0 -2.371140 1.325886 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.868228 0.000000 3 F 1.868218 3.717816 0.000000 4 F 1.800559 2.461997 2.461942 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0333355 3.8490559 2.7818600 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.5547160607 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=1955987. SCF Done: E(RB3LYP) = -312.450467464 A.U. after 9 cycles Convg = 0.9171D-08 -V/T = 2.0328 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000167720 0.000292640 0.000000000 2 9 -0.000101046 -0.000020903 0.000000000 3 9 0.000066469 0.000073043 0.000000000 4 9 0.000202297 -0.000344780 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344780 RMS 0.000156516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399736 RMS 0.000165035 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.89D-06 DEPred=-5.98D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 9.30D-03 DXNew= 8.4853D-01 2.7891D-02 Trust test= 1.15D+00 RLast= 9.30D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23112 R2 -0.00326 0.23159 R3 -0.01645 -0.01649 0.27435 A1 -0.01292 -0.01297 0.02051 0.15459 A2 -0.00704 -0.00710 0.01115 -0.04747 0.22656 A3 -0.00588 -0.00587 0.00936 -0.04794 -0.02403 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22609 D1 0.00000 0.01561 ITU= 1 1 1 1 0 Eigenvalues --- 0.01561 0.10035 0.21933 0.23462 0.25029 Eigenvalues --- 0.28971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.85024834D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18574 -0.18574 Iteration 1 RMS(Cart)= 0.00092628 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.53044 -0.00009 -0.00052 -0.00006 -0.00058 3.52986 R2 3.53042 -0.00009 -0.00052 -0.00005 -0.00057 3.52985 R3 3.40256 -0.00040 -0.00017 -0.00127 -0.00144 3.40112 A1 2.94179 -0.00010 -0.00127 0.00051 -0.00076 2.94104 A2 1.47091 -0.00005 -0.00063 0.00024 -0.00039 1.47052 A3 1.47088 -0.00004 -0.00064 0.00027 -0.00036 1.47052 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-3.954582D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8682 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.8682 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.8006 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 168.5523 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 84.2772 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 84.2751 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -1.471308 -0.233702 0.000000 2 9 0 0.045728 0.856655 0.000000 3 9 0 -3.174561 -1.001274 0.000000 4 9 0 -2.371140 1.325886 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.868228 0.000000 3 F 1.868218 3.717816 0.000000 4 F 1.800559 2.461997 2.461942 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0333355 3.8490559 2.7818600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.74371 -24.67519 -24.67512 -1.23199 -1.14928 Alpha occ. eigenvalues -- -1.14873 -0.85267 -0.55428 -0.54963 -0.49990 Alpha occ. eigenvalues -- -0.44734 -0.41788 -0.39667 -0.39017 -0.37924 Alpha occ. eigenvalues -- -0.36684 -0.32693 Alpha virt. eigenvalues -- -0.16107 -0.07626 0.39680 0.42832 0.43417 Alpha virt. eigenvalues -- 0.98302 1.14913 1.14965 1.17672 1.23061 Alpha virt. eigenvalues -- 1.24004 1.25574 1.27656 1.36152 1.38019 Alpha virt. eigenvalues -- 1.50076 1.72931 1.75300 1.78284 1.78989 Alpha virt. eigenvalues -- 1.79332 1.81086 1.82143 1.83857 1.84696 Alpha virt. eigenvalues -- 1.85025 1.85453 1.85490 1.90389 1.93115 Alpha virt. eigenvalues -- 1.96448 2.07458 18.20674 Condensed to atoms (all electrons): 1 2 3 4 1 Br 5.639961 0.006013 0.006009 0.041769 2 F 0.006013 9.482672 0.000405 -0.017771 3 F 0.006009 0.000405 9.482680 -0.017773 4 F 0.041769 -0.017771 -0.017773 9.357381 Mulliken atomic charges: 1 1 Br 1.306247 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.306247 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 365.0288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8775 Z= 0.0000 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7613 YY= -27.4212 ZZ= -27.9065 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0650 YY= 3.2751 ZZ= 2.7899 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 8.2418 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6866 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3720 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.1703 YYYY= -89.7653 ZZZZ= -25.0829 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.8950 XXZZ= -41.7444 YYZZ= -19.7340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.005547160607D+02 E-N=-9.432379083285D+02 KE= 3.025199369395D+02 Symmetry A' KE= 2.816607170497D+02 Symmetry A" KE= 2.085921988985D+01 1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|Gen|Br1F3|YTW08|08-Feb-2011|0||# opt b 3lyp/gen geom=connectivity pseudo=cards gfinput||Title Card Required|| 0,1|Br,-1.4713081332,-0.2337023992,0.|F,0.0457275052,0.8566546354,0.|F ,-3.1745614635,-1.0012736369,0.|F,-2.3711404185,1.3258857206,0.||Versi on=IA32W-G09RevB.01|State=1-A'|HF=-312.4504675|RMSD=9.171e-009|RMSF=1. 565e-004|Dipole=0.369142,-0.6398249,0.|Quadrupole=-2.7749593,0.7007724 ,2.0741868,-3.0058278,0.,0.|PG=CS [SG(Br1F3)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 00:45:12 2011.