The text file is also avilable here
: Permission to use the information contained in this document (the
: "Information") is granted without fee. The Information is a
: proprietary product of Oxford Molecular, Ltd., and
: all rights not specifically granted by this license shall remain
: in Oxford Molecular, Ltd.
:
: THE INFORMATION IS MADE AVAILABLE "AS IS", AND ALL EXPRESS AND
: IMPLIED WARRANTIES, INCLUDING THE IMPLIED WARRANTIES OF FITNESS
: FOR A PARTICULAR PURPOSE, MERCHANTABILITY, AND FREEDOM FROM
: VIOLATION OF THIRD PARTY INTELLECTUAL PROPERTY RIGHTS, ARE HEREBY
: DISCLAIMED AND EXCLUDED BY Oxford Molecular, Ltd. Oxford Molecular,
: Ltd. WILL NOT BE LIABLE IN ANY EVENT FOR ANY CONSEQUENTIAL,
: SPECIAL, INCIDENTAL, OR INDIRECT DAMAGES ARISING OUT OF OR IN
: CONNECTION WITH THE INFORMATION OR ITS USE BY ANY PERSON, OR ANY
: FAILURE OR NEGLIGENCE ON THE PART OF Oxford Molecular, Ltd., EXCEPT
: FOR THE GROSS NEGLIGENCE OR WILLFUL MISCONDUCT OF Oxford Molecular.
:
: DGauss Version 4.0
:
: (C) Copyright 1996, 1997 Oxford Molecular, Ltd.
:
: ===========================================
: DGauss Version 2.0, 2.1, 2.3
:
: ===========================================
: LSD basis sets developed by
: Nathalie Godbout and Jan Andzelm
: input format by M. Kohout
: input of Gaussian basis sets by M. Kohout and Ilene Carpenter
:
: INTRODUCTION
: This document contains the basis sets used by DGauss for performing DFT
: calculations in a Gaussian basis. General references for DGauss may be
: found in:
:
: J. Andzelm and E. Wimmer, J. Chem. Phy. 96, 1290 (1992).
: J. Andzelm in 'Density Functional Methods in Chemistry," J. Labanowski and
: J. Andzelm, eds., Springer Verlag, New York, 1991.
: A. Komornicki and G. Fitzgerald, J. Chem. Phys. 98, 1398 (1993).
:
: The basis sets are described in the reference:
:
: N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70,
: 560 (1992).
:
: The discussion below summarizes some of the key features of DGauss in order
: to explain the various basis sets presented below. Details may be found in
: J. Chem. Phys. 96, 1290 (1992).
:
: DGauss computes the Coulomb contribution by expanding the charge density
: in a single particle expansion. The expression for the Coulomb energy
: becomes
:
: E = Sum P(mn) (mn|k) a(k) - 0.5 Sum (k|l)
: mnk kl
:
: where m,n represent atomic orbital basis functions;
: k,l represent auxiliary coulomb basis functions;
: P(mn) is the mn element of the density matrix;
: a(k) are the coefficients for the single-particle expansion of density;
: (mn|k) are 3-center 2-electron coulomb repulsion integrals;
: (k|l) are 2-center 2-electron coulomb repulsion integrals.
:
: The atomic orbital basis sets (m,n) are generally of the quality of Double-
: zeta (or Triple-zeta) for the valence region, plus polarization. These are
: designated DZVP & TZVP.
:
: The auxiliary Coulomb basis sets are designated as A1, A2, etc. These
: basis sets are always assumed to be UNCONTRACTED.
:
: In addition to Coulomb fitting, it is possible to fit the
: exchange-correlation expression as well. This basis set is similar to
: the auxiliary Coulomb set in that it is an uncontracted Gaussian set.
: The two fitting basis sets always appear in tandem in this file.
:-----------------------------------------------------------------
: DESCRIPTION OF THE INPUT FORMAT
: Atomic Basis Set
: The input is in free format. A line starting with colon (:) is a comment.
: The input routine will skip this line. The same is true for a blank line.
: A word or number that ends with a colon has no meaning for the program
: and will be also skipped. Such words are used as comments to make the input
: clearer. Words and numbers are separated by one or more blanks.
: As an example the 3-21G orbital basis set for the hydrogen follows:
: C DZVP
: s: 3 p: 2 d: 1
:
: 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02
: 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont
: 0.84328268E+01 0.27605821E+01
: 0.47937250E+00 0.33383438E+00
:
:scale=1.0
: 0.54470045E+01 0.47924220E+00
: -0.77840771E-01 0.56895599E+00
:
: 0.14615653E+00
:
: 0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00
: 0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00
:
: 0.10971999E+00
:
: 0.60000000E+00
:
: Now each line in detail.
: C DZVP
: In the first line is the atomic symbol in capital letters (C), followed by
: the name of the basis set (DZVP). The symbol does not have to start at the
: first column.
: s: 3 p: 2 d: 1
: The number (integer) of contracted function of s, p, d and f symmetry.
: Note that s:, p:, etc. are only comments and thus not read. You don't
: have to input numbers for the symmetries higher than that you wish to use.
:scale=1.0
: The scale factor. The format is dummy=number. Dummy is any word up to 8
: characters. Number is a real number. Between dummy and number must not
: be any character, but '='. Omiting this line sets the scale factor to
: the default value 1.0. Exponents will be multiplied by scale*scale.
: 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02
: 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont
: 0.84328268E+01 0.27605821E+01
: 0.47937250E+00 0.33383438E+00
: Exponents (first line) and coefficients (second line) of the first contrac-
: ted function of the symmetry s. If you can't write all the numbers (reals)
: in one line, then after the last coefficient in the line insert any word
: up to 8 characters. Continue in this manner for all exponents and
: contraction coefficients for this Gaussian basis function.
:
: Continue in the same manner for all contracted s, p, and d functions
: as specified in the first line (s: 3 p: 2 d: 1). For example, the lines
:scale=1.0
: 0.54470045E+01 0.47924220E+00
: -0.77840771E-01 0.56895599E+00
:
: 0.14615653E+00
:
: represent the 2nd & 3rd contracted s functions.
:
: If the function consist of only one Gaussian then write ONLY the exponent.
: The coefficient 1.0 is set automatically by the input routine. See, for
: example the line with the exponent 0.14615653E+00.
:-----------------------------------------------------------------
: Auxiliary Basis Sets
: Auxiliary basis sets are used to fit the charge density to a single
: particle expansion:
: rho = Sum a(k) * g(k)
: k
:
: Here for example is an auxiliary basis set for C. The first set represents
: the Coulomb fitting exponents and the second represents the exchange-
: correlation fitting exponents. These basis sets are always assumed to
: be UNCONTRACTED.
:C A1
: s: 4 p: 0 d: 3
:
:0.11140000E+04
:0.22300000E+03
:0.55720000E+02
:0.13900000E+02
:
:0.44000000E+01
:0.87000000E+00
:0.22000000E+00
:
:s: 4 p: 0 d: 3
:
:0.37100000E+03
:0.74200000E+02
:0.18600000E+02
:0.46400000E+01
:
:0.14700000E+01
:0.29000000E+00
:0.07300000E+00
:
: As used in DGauss, the p functions actually represent a set of
: shared-exponent s and p functions, while the d represents a set of
: s, p, and d functions. The above basis sets therefore represent a
: total of 7s, 3p, and 3d functions.
:
: Each fitting basis set was developed to be used in conjunction with
: a specific orbital basis set. The developers of these basis sets
: recommend the following pairing.
: AO BASIS Fitting
: basis
: DZVP A1
: DZVP2 A2
: TZVP A2
: split-valence P1
: (6-31G, & etc)
:
:
:List of basis sets developed specifically for DFT
:
:H DZVP DZVP2 TZVP A1 A2
:HE DZVP DZVP2 A1 A2
:LI DZVP DZVP2 A1
:BE DZVP DZVP2 A1
:B DZVP DZVP2 A1 A2
:C DZVP DZVP2 TZVP A1 A2
:N DZVP DZVP2 TZVP A1 A2
:O DZVP DZVP2 TZVP A1 A2
:F DZVP DZVP2 TZVP A1 A2
:NE DZVP DZVP2 A1 A2
:NA DZVP DZVP2 A1
:MG DZVP DZVP2 A1
:AL DZVP DZVP2 TZVP A1
:SI DZVP DZVP2 TZVP A1
:P DZVP DZVP2 TZVP A1
:S DZVP DZVP2 TZVP A1
:CL DZVP DZVP2 TZVP A1
:AR DZVP DZVP2 TZVP A1
:K DZVP A1
:CA DZVP A1
:SC DZVP DZVP2 A1
:TI DZVP DZVP2 A1
:V DZVP DZVP2 A1
:CR DZVP DZVP2 A1
:MN DZVP DZVP2 A1
:FE DZVP DZVP2 A1
:CO DZVP DZVP2 A1
:NI DZVP DZVP2 A1
:CU DZVP DZVP2 A1
:ZN DZVP DZVP2 A1
:GA DZVP A1
:GE DZVP A1
:AS DZVP A1
:SE DZVP A1
:BR DZVP A1
:KR DZVP A1
:RB DZVP A1
:SR DZVP A1
:Y DZVP A1
:ZR DZVP A1
:NB DZVP A1
:MO DZVP A1
:TC DZVP A1
:RU DZVP A1
:RH DZVP A1
:PD DZVP A1
:AG DZVP A1
:CD DZVP A1
:IN DZVP A1
:SN DZVP A1
:SB DZVP A1
:TE DZVP A1
:I DZVP A1
:XE DZVP A1
:
: The split valence sets
: 3-21G, 3-21G*, 3-21G**,
: 6-31G, 6-31G*, 6-31G**
: 6-311G,6-311G*
: are provided for H-Ar
:Use P1 fitting basis with each of these.
:
: FIRST ROW ELEMENTS
:
:
: HYDROGEN
H DZV
s: 2
0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00
0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00
0.15411000E+00
H DZVP
s: 2
0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00
0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00
0.15411000E+00
H DZVP2
s: 2 p: 1
0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00
0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00
0.15411000E+00
0.75000000E+00
H DZVP4
s: 3 p: 1
0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00
0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00
0.15411000E+00
0.05000000E+00
0.75000000E+00
H TZVP
s: 3 p: 1
0.50999178E+02 0.74832181E+01 0.17774676E+01
0.96604761E-02 0.73728860E-01 0.29585808E+00
0.51932952E+00
0.15411000E+00
0.75000000E+00
HELIUM
HE DZVP
s: 2
0.33261966E+02 0.75616549E+01 0.22138803E+03 0.20855990E+01
0.20865765E-01 0.97058838E-01 0.27491019E-02 0.28072885E+00 cont
0.61433916E+00
0.47422183E+00
0.18292120E+00
:
HE DZVP2
s: 2 p: 1
0.33261966E+02 0.75616549E+01 0.22138803E+03 0.20855990E+01
0.20865765E-01 0.97058838E-01 0.27491019E-02 0.28072885E+00 cont
0.61433916E+00
0.47422183E+00
0.18292120E+00
1.1
:
: SECOND ROW ELEMENTS
:
:
: LITHIUM
LI DZVP
s: 3 p: 1 d: 1
0.60570539E+03 0.90860907E+02 0.20631271E+02 0.57384462E+01
-0.22870218E-02 -0.17452800E-01 -0.83697023E-01 -0.25974846E+00 cont
0.17515261E+01 0.54639013E+00
-0.47946131E+00 -0.32330063E+00
0.84272334E+00 0.67448327E-01
0.74860917E-01 -0.65464898E+00
0.25373322E-01
0.07730000E+00
0.12200000E+00
LI DZVP2
s: 3 p: 1 d: 1
0.14558197E+04 0.21445374E+03 0.48177791E+02 0.13505697E+02
-0.77222441E-03 -0.61130930E-02 -0.31375015E-01 -0.11606760E+00 cont
0.42866198E+01 0.14453245E+01 0.48590636E+00
-0.29339132E+00 -0.45752192E+00 -0.26240745E+00
0.83473706E+00 0.67680546E-01
0.75145574E-01 -0.65259490E+00
0.25445911E-01
0.07730000E+00
0.12200000E+00
: BERYLLIUM
BE DZVP
s: 3 p: 1 d: 1
0.12034141E+04 0.18024571E+03 0.40800054E+02 0.11336538E+02
0.20504255E-02 0.15707769E-01 0.76831531E-01 0.24802524E+00 cont
0.35034830E+01 0.11091216E+01
0.47984522E+00 0.33714592E+00
0.19593420E+01 0.16520127E+00
-0.75045539E-01 0.58135568E+00
0.55220775E-01
0.16650000E+00
0.27800000E+00
BE DZVP2
s: 3 p: 1 d: 1
0.26923795E+04 0.40372786E+03 0.91697945E+02 0.25818603E+02
0.75062462E-03 0.58046237E-02 0.29576581E-01 0.11098872E+00 cont
0.82294920E+01 0.28266847E+01 0.97589937E+00
0.28955565E+00 0.45777168E+00 0.26699435E+00
0.19570315E+01 0.16519789E+00
-0.75080104E-01 0.58234850E+00
0.55157073E-01
0.16650000E+00
0.27800000E+00
: BORON
B DZVP
s: 3 p: 2 d: 1
0.19151666E+04 0.28718311E+03 0.65157176E+02 0.18195827E+02
-0.20395196E-02 -0.15596581E-01 -0.76244242E-01 -0.24792436E+00 cont
0.57015379E+01 0.18438375E+01
-0.47908229E+00 -0.33529529E+00
0.34914304E+01 0.30505599E+00
0.77422363E-01 -0.57412387E+00
0.96486500E-01
0.11687417E+02 0.26307755E+01 0.74422685E+00 0.23047606E+00
0.15086119E-01 0.88815695E-01 0.29036823E+00 0.49944329E+00
0.69938049E-01
0.40000000E+00
B DZVP2
s: 3 p: 2 d: 1
0.38625988E+04 0.58145071E+03 0.13316963E+03 0.37987872E+02
0.84932766E-03 0.65080945E-02 0.32634844E-01 0.11914057E+00 cont
0.12327848E+02 0.43449642E+01 0.15637309E+01
0.30309305E+00 0.45122828E+00 0.24491062E+00
0.34966262E+01 0.30455235E+00
-0.77401748E-01 0.57637194E+00
0.96232738E-01
0.22258455E+02 0.50508636E+01 0.14846512E+01 0.49797714E+00
0.55288169E-02 0.38561610E-01 0.14401933E+00 0.34284211E+00 cont
0.17109003E+00
0.46622482E+00
0.57074379E-01
0.40000000E+00
: CARBON
C DZVP
s: 3 p: 2 d: 1
0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02
0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont
0.84328268E+01 0.27605821E+01
0.47937250E+00 0.33383438E+00
0.54470045E+01 0.47924220E+00
-0.77840771E-01 0.56895599E+00
0.14615653E+00
0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00
0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00
0.10971999E+00
0.60000000E+00
C DZVP2
s: 3 p: 2 d: 1
0.57841571E+04 0.86930350E+03 0.19851164E+03 0.56429901E+02
0.81899502E-03 0.62934714E-02 0.31781182E-01 0.11727339E+00 cont
0.18285457E+02 0.64487146E+01 0.23418596E+01
0.30347633E+00 0.45352144E+00 0.24305906E+00
0.54595328E+01 0.47819684E+00
-0.77804379E-01 0.57149465E+00
0.14573011E+00
0.34258563E+02 0.78638954E+01 0.23445193E+01 0.79617152E+00
0.58042897E-02 0.40640340E-01 0.15502192E+00 0.35314444E+00 cont
0.27268043E+00
0.45500624E+00
0.89260465E-01
0.60000000E+00
C TZVP
s: 4 p: 3 d: 1
0.57841571E+04 0.86930350E+03 0.19851164E+03 0.56429901E+02
0.81899502E-03 0.62934714E-02 0.31781182E-01 0.11727339E+00 cont
0.18285457E+02 0.64487146E+01 0.23418596E+01
0.30347633E+00 0.45352144E+00 0.24305906E+00
0.54595328E+01
0.47819684E+00
0.14573011E+00
0.34258563E+02 0.78638954E+01 0.23445193E+01 0.79617152E+00
0.58042897E-02 0.40640340E-01 0.15502192E+00 0.35314444E+00
0.27268043E+00
0.89260465E-01
0.60000000E+00
C DZVP3
s: 3 p: 2 d: 1
0.10798884E+05 0.15935174E+04 0.35055013E+03 0.94032098E+02
0.38266866E-03 0.30609137E-02 0.16719806E-01 0.71694798E-01 cont
0.28473705E+02 0.93243719E+01 0.31331146E+01 0.19474426E+00
0.22660959E+00 0.46105152E+00 0.38159478E+00 -0.58522345E-01
0.54464414E+01 0.47926184E+00
-0.77933567E-01 0.56947319E+00
0.14659117E+00
0.10873750E+02 0.46954969E+02 0.33925083E+01 0.12213174E+01
-0.25266967E-01 -0.34754215E-02 -0.97467736E-01 -0.24833238E+00 cont
0.46716990E+00 0.17895291E+00 0.65878476E-01
-0.38445183E+00 -0.36662193E+00 -0.13823371E+00
0.65878476E-01
0.60000000E+00
C DZVP4
s: 4 p: 3 d: 1
0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02
0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont
0.84328268E+01 0.27605821E+01
0.47937250E+00 0.33383438E+00
0.54470045E+01 0.47924220E+00
-0.77840771E-01 0.56895599E+00
0.14615653E+00
0.05000000E+00
0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00
0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00
0.10971999E+00
0.03700000E+00
0.60000000E+00
: NITROGEN
N DZVP
s: 3 p: 2 d: 1
0.38454149E+04 0.57753323E+03 0.13131983E+03 0.36823781E+02
0.20186081E-02 0.15407756E-01 0.75371402E-01 0.24821224E+00 cont
0.11670115E+02 0.38542604E+01
0.47982741E+00 0.33180123E+00
0.78295611E+01 0.68773512E+00
-0.77666871E-01 0.56545976E+00
0.20403880E+00
0.26809841E+02 0.60681540E+01 0.17676256E+01 0.54667274E+00
0.15466305E-01 0.96439681E-01 0.30836096E+00 0.49115973E+00
0.15872887E+00
0.70000000E+00
N DZVP2
s: 3 p: 2 d: 1
0.81041761E+04 0.12173138E+04 0.27773993E+03 0.78847598E+02
0.79691644E-03 0.61288988E-02 0.31047083E-01 0.11536815E+00 cont
0.25537161E+02 0.90045711E+01 0.32835278E+01
0.30257378E+00 0.45579130E+00 0.24302081E+00
0.78493573E+01 0.68622393E+00
-0.77636421E-01 0.56798146E+00
0.20350261E+00
0.49014608E+02 0.11316671E+02 0.34034053E+01 0.11611107E+01
-0.59006540E-02 -0.41644424E-01 -0.16102491E+00 -0.35835377E+00 cont
0.39533576E+00
-0.44884150E+00
0.12689806E+00
0.70000000E+00
N TZVP
s: 4 p: 3 d: 1
0.81041761E+04 0.12173138E+04 0.27773993E+03 0.78847598E+02
0.79691644E-03 0.61288988E-02 0.31047083E-01 0.11536815E+00 cont
0.25537161E+02 0.90045711E+01 0.32835278E+01
0.30257378E+00 0.45579130E+00 0.24302081E+00
0.78493573E+01
0.68622393E+00
0.20350261E+00
0.49014608E+02 0.11316671E+02 0.34034053E+01 0.11611107E+01
-0.59006540E-02 -0.41644424E-01 -0.16102491E+00 -0.35835377E+00
0.39533576E+00
0.12689806E+00
0.70000000E+00
N DZVP4
s: 4 p: 3 d: 1
0.38454149E+04 0.57753323E+03 0.13131983E+03 0.36823781E+02
0.20186081E-02 0.15407756E-01 0.75371402E-01 0.24821224E+00 cont
0.11670115E+02 0.38542604E+01
0.47982741E+00 0.33180123E+00
0.78295611E+01 0.68773512E+00
-0.77666871E-01 0.56545976E+00
0.20403880E+00
0.06800000E+00
0.26809841E+02 0.60681540E+01 0.17676256E+01 0.54667274E+00
0.15466305E-01 0.96439681E-01 0.30836096E+00 0.49115973E+00
0.15872887E+00
0.05300000E+00
0.70000000E+00
: OXYGEN
O DZVP
s: 3 p: 2 d: 1
0.52229022E+04 0.78253994E+03 0.17726743E+03 0.49516688E+02
-0.19363723E-02 -0.14850669E-01 -0.73318701E-01 -0.24511623E+00 cont
0.15666440E+02 0.51793599E+01
-0.48028470E+00 -0.33594265E+00
0.10601441E+02 0.94231705E+00
0.78805816E-01 -0.56769520E+00
0.27747457E+00
0.33424126E+02 0.76221714E+01 0.22382093E+01 0.68673001E+00
0.17560332E-01 0.10763003E+00 0.32352555E+00 0.48322291E+00
0.19381352E+00
0.80000000E+00
O DZVP2
s: 3 p: 2 d: 1
0.10814402E+05 0.16237532E+04 0.37018274E+03 0.10497475E+03
0.78094053E-03 0.60102166E-02 0.30522177E-01 0.11400891E+00 cont
0.33984422E+02 0.11984312E+02 0.43859704E+01
0.30195736E+00 0.45711074E+00 0.24324783E+00
0.10630034E+02 0.93985256E+00
-0.78765352E-01 0.57063034E+00
0.27662127E+00
0.61544218E+02 0.14276194E+02 0.43317679E+01 0.14766043E+01
0.66238045E-02 0.46464174E-01 0.17442288E+00 0.36661151E+00 cont
0.49598566E+00
0.43693614E+00
0.15448356E+00
0.80000000E+00
O TZVP
s: 4 p: 3 d: 1
0.10814402E+05 0.16237532E+04 0.37018274E+03 0.10497475E+03
0.78094053E-03 0.60102166E-02 0.30522177E-01 0.11400891E+00 cont
0.33984422E+02 0.11984312E+02 0.43859704E+01
0.30195736E+00 0.45711074E+00 0.24324783E+00
0.10630034E+02
0.93985256E+00
0.27662127E+00
0.61544218E+02 0.14276194E+02 0.43317679E+01 0.14766043E+01
0.66238045E-02 0.46464174E-01 0.17442288E+00 0.36661151E+00
0.49598566E+00
0.15448356E+00
0.80000000E+00
O DZVP4
s: 4 p: 3 d: 1
0.52229022E+04 0.78253994E+03 0.17726743E+03 0.49516688E+02
-0.19363723E-02 -0.14850669E-01 -0.73318701E-01 -0.24511623E+00 cont
0.15666440E+02 0.51793599E+01
-0.48028470E+00 -0.33594265E+00
0.10601441E+02 0.94231705E+00
0.78805816E-01 -0.56769520E+00
0.27747457E+00
0.09200000E+00
0.33424126E+02 0.76221714E+01 0.22382093E+01 0.68673001E+00
0.17560332E-01 0.10763003E+00 0.32352555E+00 0.48322291E+00
0.19381352E+00
0.06500000E+00
0.80000000E+00
: FLUORINE
F DZVP
s: 3 p: 2 d: 1
0.63847144E+04 0.95888652E+03 0.21819010E+03 0.61364731E+02
-0.20301587E-02 -0.15498096E-01 -0.75778689E-01 -0.25027235E+00 cont
0.19602896E+02 0.65648834E+01
-0.48010865E+00 -0.32716138E+00
0.13810694E+02 0.12298665E+01
0.79070666E-01 -0.56812155E+00
0.35847132E+00
0.42469911E+02 0.97138811E+01 0.28640386E+01 0.87460544E+00
0.18317041E-01 0.11245129E+00 0.32977705E+00 0.47997719E+00
0.24250706E+00
1.00000000E+00
F DZVP2
s: 3 p: 2 d: 1
0.13652101E+05 0.20502870E+04 0.46768712E+03 0.13276350E+03
0.78731555E-03 0.60549946E-02 0.30728899E-01 0.11464528E+00 cont
0.43076381E+02 0.15228828E+02 0.56051180E+01
0.30377063E+00 0.45730669E+00 0.23957790E+00
0.13847936E+02 0.12266886E+01
-0.79034472E-01 0.57084824E+00
0.35745644E+00
0.78961752E+02 0.18347880E+02 0.55871888E+01 0.19018474E+01
0.67826753E-02 0.47897595E-01 0.17938411E+00 0.36929885E+00 cont
0.63336518E+00
0.43327799E+00
0.19334547E+00
1.00000000E+00
F TZVP
s: 4 p: 3 d: 1
0.13652101E+05 0.20502870E+04 0.46768712E+03 0.13276350E+03
0.78731555E-03 0.60549946E-02 0.30728899E-01 0.11464528E+00 cont
0.43076381E+02 0.15228828E+02 0.56051180E+01
0.30377063E+00 0.45730669E+00 0.23957790E+00
0.13847936E+02
0.12266886E+01
0.35745644E+00
0.78961752E+02 0.18347880E+02 0.55871888E+01 0.19018474E+01
0.67826753E-02 0.47897595E-01 0.17938411E+00 0.36929885E+00
0.63336518E+00
0.19334547E+00
1.00000000E+00
F DZVP3
s: 3 p: 2 d: 1
0.28040836E+05 0.41892773E+04 0.94653559E+03 0.26597990E+03
-0.32050743E-03 -0.25069478E-02 -0.13083487E-01 -0.52940024E-01 cont
0.86289995E+02 0.30927642E+02 0.11715789E+02 0.46249660E+01
-0.16154744E+00 -0.35247035E+00 -0.41702288E+00 -0.15452326E+00
0.13849892E+02 0.12243129E+01
0.79035067E-01 -0.57279246E+00
0.35668236E+00
0.14262504E+03 0.33332149E+02 0.10458222E+02 0.37320232E+01
0.25472403E-02 0.19724188E-01 0.84805873E-01 0.23233484E+00 cont
0.13840365E+01 0.49252087E+00 0.16188182E+00
0.37837961E+00 0.38405459E+00 0.18470549E+00
0.16188182E+00
1.00000000E+00
: NEON
NE DZVP
s: 3 p: 2 d: 1
0.78838261E+04 0.11844055E+04 0.26967309E+03 0.75941652E+02
0.20374790E-02 0.15546812E-01 0.75963770E-01 0.25110270E+00 cont
0.24321095E+02 0.81832559E+01
0.48047649E+00 0.32511421E+00
0.17449524E+02 0.15516316E+01
-0.79009964E-01 0.56762735E+00
0.44769855E+00
0.52903808E+02 0.12123361E+02 0.35859225E+01 0.10921634E+01
0.18791056E-01 0.11576054E+00 0.33426270E+00 0.47780383E+00
0.29944190E+00
0.12000000E+01
:
:
: THIRD ROW ELEMENTS
:
:
: SODIUM
:
NA DZVP
s: 4 p: 3 d: 1
0.99119960E+04 0.14874555E+04 0.33795385E+03 0.94913945E+02
0.19504587E-02 0.14917125E-01 0.73416578E-01 0.24569098E+00 cont
0.30341499E+02 0.10190839E+02
0.47956110E+00 0.33372124E+00
0.21229648E+02 0.19804176E+01 0.61888241E+00
0.82302876E-01 -0.56084799E+00 -0.52243777E+00
0.69917380E+00 0.61827048E-01
0.92097549E-01 -0.67082518E+00
0.23727409E-01
0.73085315E+02 0.16864563E+02 0.50553913E+01 0.15920207E+01
0.16717627E-01 0.10653949E+00 0.32422173E+00 0.48913626E+00
0.47026897E+00
0.06470000E+00
0.11690000E+00
: MAGNESIUM
:
MG DZVP
s: 4 p: 3 d: 1
0.12436675E+05 0.18622232E+04 0.42137452E+03 0.11769304E+03
-0.18333242E-02 -0.14082812E-01 -0.70095622E-01 -0.23877178E+00 cont
0.37431453E+02 0.12505489E+02
-0.47873770E+00 -0.34477729E+00
0.25451400E+02 0.24528765E+01 0.80513336E+00
0.85213972E-01 -0.56469158E+00 -0.51572746E+00
0.10820076E+01 0.10833402E+00
-0.11133336E+00 0.64814522E+00
0.39907351E-01
0.92463222E+02 0.21501769E+02 0.65374423E+01 0.21180808E+01
0.16271573E-01 0.10456299E+00 0.32243282E+00 0.49403987E+00
0.65831475E+00
0.10610000E+00
0.18700000E+00
: ALUMINIUM
:
AL DZVP
s: 4 p: 3 d: 1
0.14724451E+05 0.22054634E+04 0.49930207E+03 0.13959014E+03
0.18181969E-02 0.13958054E-01 0.69500922E-01 0.23710615E+00 cont
0.44492277E+02 0.14905691E+02
0.47761042E+00 0.34763394E+00
0.30075065E+02 0.29838328E+01 0.10209899E+01
-0.87885116E-01 0.56773706E+00 0.51050084E+00
0.14927792E+01 0.16922909E+00
0.13414237E+00 -0.66567577E+00
0.61744906E-01
0.12791613E+03 0.29776778E+02 0.90917384E+01 0.30009865E+01
0.13302416E-01 0.89670961E-01 0.29813081E+00 0.49626277E+00 cont
0.96955844E+00
0.33014499E+00
0.37560009E+00 0.12509894E+00
0.20509818E+00 0.55181017E+00
0.41739809E-01
0.30000000E+00
AL DZVP2
s: 4 p: 3 d: 1
0.36088152E+05 0.53343620E+04 0.11990892E+04 0.33407447E+03
0.59758262E-03 0.47090623E-02 0.24553791E-01 0.96710981E-01 cont
0.10612906E+03 0.36882802E+02 0.13332688E+02
0.27681913E+00 0.46452588E+00 0.28140029E+00
0.30158128E+02 0.29732774E+01 0.10163812E+01
0.87771438E-01 -0.57150003E+00 -0.50668803E+00
0.14907612E+01 0.16935721E+00
0.13403968E+00 -0.66554911E+00
0.61789704E-01
0.28695815E+03 0.66167308E+02 0.20321795E+02 0.70858235E+01
0.35184689E-02 0.28335451E-01 0.12620279E+00 0.32838695E+00 cont
0.25222104E+01 0.86306862E+00
0.47129213E+00 0.27335180E+00
0.37612547E+00 0.12662863E+00
0.20315746E+00 0.54380684E+00
0.42684297E-01
0.30000000E+00
AL TZVP
s: 5 p: 4 d: 1
0.36088152E+05 0.53343620E+04 0.11990892E+04 0.33407447E+03
0.59758262E-03 0.47090623E-02 0.24553791E-01 0.96710981E-01 cont
0.10612906E+03 0.36882802E+02 0.13332688E+02
0.27681913E+00 0.46452588E+00 0.28140029E+00
0.30158128E+02 0.29732774E+01 0.10163812E+01
0.87771438E-01 -0.57150003E+00 -0.50668803E+00
0.14907612E+01
0.16935721E+00
0.61789704E-01
0.28695815E+03 0.66167308E+02 0.20321795E+02 0.70858235E+01
0.35184689E-02 0.28335451E-01 0.12620279E+00 0.32838695E+00 cont
0.25222104E+01 0.86306862E+00
0.47129213E+00 0.27335180E+00
0.37612547E+00
0.12662863E+00
0.42684297E-01
0.30000000E+00
: SILICON
:
:
SI DZVP
s: 4 p: 3 d: 1
0.17268577E+05 0.25866509E+04 0.58563641E+03 0.16377364E+03
-0.17973948E-02 -0.13797044E-01 -0.68780720E-01 -0.23525082E+00 cont
0.52267028E+02 0.17541681E+02
-0.47661939E+00 -0.35077258E+00
0.35124139E+02 0.35654227E+01 0.12591474E+01
0.90213701E-01 -0.57225484E+00 -0.50455370E+00
0.19470144E+01 0.23675727E+00
-0.15083523E+00 0.67455938E+00
0.85896638E-01
0.15968174E+03 0.37258172E+02 0.11438253E+02 0.38278336E+01
-0.12393202E-01 -0.85080040E-01 -0.29055128E+00 -0.49855881E+00 cont
0.12679003E+01
-0.33256239E+00
0.53440948E+00 0.18290312E+00
-0.22643694E+00 -0.55530346E+00
0.61787264E-01
0.45000000E+00
SI DZVP2
s: 4 p: 3 d: 1
0.42393927E+05 0.62641129E+04 0.14078552E+04 0.39220396E+03
-0.58953428E-03 -0.46483313E-02 -0.24246969E-01 -0.95678612E-01 cont
0.12462688E+03 0.43367248E+02 0.15710237E+02
-0.27481677E+00 -0.46402382E+00 -0.28471222E+00
0.35223569E+02 0.35517236E+01 0.12528818E+01
0.90085236E-01 -0.57645254E+00 -0.50029723E+00
0.19452047E+01 0.23685472E+00
-0.15076395E+00 0.67463270E+00
0.85924261E-01
0.36852147E+03 0.83655813E+02 0.25657685E+02 0.89925564E+01
0.31445767E-02 0.26244676E-01 0.11962794E+00 0.32097049E+00 cont
0.32480686E+01 0.11380729E+01
0.47502367E+00 0.27740664E+00
0.52840944E+00 0.18313368E+00
0.22910929E+00 0.54832587E+00
0.62555011E-01
0.45000000E+00
SI TZVP
s: 5 p: 4 d: 1
0.42393927E+05 0.62641129E+04 0.14078552E+04 0.39220396E+03
-0.58953428E-03 -0.46483313E-02 -0.24246969E-01 -0.95678612E-01 cont
0.12462688E+03 0.43367248E+02 0.15710237E+02
-0.27481677E+00 -0.46402382E+00 -0.28471222E+00
0.35223569E+02 0.35517236E+01 0.12528818E+01
0.90085236E-01 -0.57645254E+00 -0.50029723E+00
0.19452047E+01
0.23685472E+00
0.85924261E-01
0.36852147E+03 0.83655813E+02 0.25657685E+02 0.89925564E+01
0.31445767E-02 0.26244676E-01 0.11962794E+00 0.32097049E+00 cont
0.32480686E+01 0.11380729E+01
0.47502367E+00 0.27740664E+00
0.52840944E+00
0.18313368E+00
0.62555011E-01
0.45000000E+00
: PHOSPHOROUS
:
P DZVP
s: 4 p: 3 d: 1
0.20024936E+05 0.29994410E+04 0.67908680E+03 0.18994389E+03
-0.17787227E-02 -0.13654065E-01 -0.68144155E-01 -0.23361371E+00 cont
0.60683477E+02 0.20398225E+02
-0.47574011E+00 -0.35354700E+00
0.40594163E+02 0.41972196E+01 0.15192955E+01
-0.92242721E-01 0.57746769E+00 0.49837731E+00
0.24458587E+01 0.31161584E+00
0.16316950E+00 -0.67871742E+00
0.11201013E+00
0.19539937E+03 0.45666749E+02 0.14073067E+02 0.47572427E+01
-0.11629824E-01 -0.81141324E-01 -0.28377064E+00 -0.50040741E+00 cont
0.16035065E+01
-0.33577576E+00
0.70394318E+00 0.24511446E+00
-0.24716972E+00 -0.55520247E+00
0.83132404E-01
0.55000000E+00
P DZVP2
s: 4 p: 3 d: 1
0.48863354E+05 0.72530457E+04 0.16326022E+04 0.45498230E+03
-0.58648135E-03 -0.46007542E-02 -0.23986394E-01 -0.94786442E-01 cont
0.14462260E+03 0.50382723E+02 0.18286690E+02
-0.27307686E+00 -0.46356646E+00 -0.28758134E+00
0.40712520E+02 0.41800189E+01 0.15111173E+01
0.92100987E-01 -0.58204854E+00 -0.49372728E+00
0.24442465E+01 0.31164179E+00
-0.16314314E+00 0.67910500E+00
0.11201192E+00
0.43529457E+03 0.10135449E+03 0.31411659E+02 0.11075977E+02
-0.30634921E-02 -0.24867390E-01 -0.11471122E+00 -0.31530502E+00 cont
0.40461809E+01 0.14423814E+01
-0.47792107E+00 -0.28001610E+00
0.70023076E+00 0.24481073E+00
-0.24842202E+00 -0.55487665E+00
0.82989595E-01
0.55000000E+00
P TZVP
s: 5 p: 4 d: 1
0.48863354E+05 0.72530457E+04 0.16326022E+04 0.45498230E+03
-0.58648135E-03 -0.46007542E-02 -0.23986394E-01 -0.94786442E-01 cont
0.14462260E+03 0.50382723E+02 0.18286690E+02
-0.27307686E+00 -0.46356646E+00 -0.28758134E+00
0.40712520E+02 0.41800189E+01 0.15111173E+01
0.92100987E-01 -0.58204854E+00 -0.49372728E+00
0.24442465E+01
0.31164179E+00
0.11201192E+00
0.43529457E+03 0.10135449E+03 0.31411659E+02 0.11075977E+02
-0.30634921E-02 -0.24867390E-01 -0.11471122E+00 -0.31530502E+00 cont
0.40461809E+01 0.14423814E+01
-0.47792107E+00 -0.28001610E+00
0.70023076E+00
0.24481073E+00
0.82989595E-01
0.55000000E+00
: SULFUR
S DZVP
s: 4 p: 3 d: 1
0.23050067E+05 0.34518663E+04 0.78127867E+03 0.21847653E+03
-0.17566501E-02 -0.13489382E-01 -0.67432490E-01 -0.23186041E+00 cont
0.69832632E+02 0.23494798E+02
-0.47494165E+00 -0.35649923E+00
0.46482377E+02 0.48807488E+01 0.18014758E+01
-0.94042172E-01 0.58288815E+00 0.49232621E+00
0.29778039E+01 0.39425100E+00
0.17315531E+00 -0.68543633E+00
0.14170276E+00
0.23133126E+03 0.54146164E+02 0.16757618E+02 0.57193197E+01
0.11278908E-01 0.79425689E-01 0.28087994E+00 0.50201898E+00 cont
0.19560351E+01
0.33441462E+00
0.89559123E+00 0.30942270E+00
0.26468112E+00 0.54961272E+00
0.10211569E+00
0.65000000E+00
S DZVP2
s: 4 p: 3 d: 1
0.56415580E+05 0.83452689E+04 0.18763041E+04 0.52273216E+03
-0.57784341E-03 -0.45512685E-02 -0.23747232E-01 -0.93980691E-01 cont
0.16617491E+03 0.57945422E+02 0.21066745E+02
-0.27150208E+00 -0.46315380E+00 -0.29019392E+00
0.46619315E+02 0.48598910E+01 0.17911819E+01
-0.93890057E-01 0.58778923E+00 0.48734861E+00
0.29765954E+01 0.39422610E+00
0.17317011E+00 -0.68587364E+00
0.14167322E+00
0.52042034E+03 0.12042997E+03 0.37390624E+02 0.13248450E+02
-0.29301632E-02 -0.24110078E-01 -0.11217634E+00 -0.31230673E+00 cont
0.48881277E+01 0.17649320E+01
-0.48011094E+00 -0.27939772E+00
0.88920670E+00 0.31032832E+00
-0.26593078E+00 -0.54484109E+00
0.10306758E+00
0.65000000E+00
S TZVP
s: 5 p: 4 d: 1
0.56415580E+05 0.83452689E+04 0.18763041E+04 0.52273216E+03
-0.57784341E-03 -0.45512685E-02 -0.23747232E-01 -0.93980691E-01 cont
0.16617491E+03 0.57945422E+02 0.21066745E+02
-0.27150208E+00 -0.46315380E+00 -0.29019392E+00
0.46619315E+02 0.48598910E+01 0.17911819E+01
-0.93890057E-01 0.58778923E+00 0.48734861E+00
0.29765954E+01
0.39422610E+00
0.14167322E+00
0.52042034E+03 0.12042997E+03 0.37390624E+02 0.13248450E+02
-0.29301632E-02 -0.24110078E-01 -0.11217634E+00 -0.31230673E+00 cont
0.48881277E+01 0.17649320E+01
-0.48011094E+00 -0.27939772E+00
0.88920670E+00
0.31032832E+00
0.10306758E+00
0.65000000E+00
: CHLORINE
CL DZVP
s: 4 p: 3 d: 1
0.26351458E+05 0.39450567E+04 0.89243835E+03 0.24941743E+03
0.17324289E-02 0.13310939E-01 0.66674826E-01 0.23005057E+00 cont
0.79721572E+02 0.26831145E+02
0.47423069E+00 0.35952399E+00
0.52785301E+02 0.56156429E+01 0.21059076E+01
-0.95629587E-01 0.58808403E+00 0.48669823E+00
0.35586149E+01 0.48479807E+00
0.18068912E+00 -0.68848287E+00
0.17333098E+00
0.27107821E+03 0.63547208E+02 0.19737109E+02 0.67889937E+01
-0.10925667E-01 -0.77590909E-01 -0.27751585E+00 -0.50319331E+00 cont
0.23480303E+01
-0.33484259E+00
0.11066864E+01 0.38296804E+00
-0.27653812E+00 -0.54667677E+00
0.12511330E+00
0.75000000E+00
:
CL DZVP2
s: 4 p: 3 d: 1
0.63923626E+05 0.95259870E+04 0.21463116E+04 0.59802741E+03
-0.57405917E-03 -0.44851460E-02 -0.23393691E-01 -0.92804948E-01 cont
0.19002855E+03 0.66261963E+02 0.24096608E+02
-0.26931964E+00 -0.46296130E+00 -0.29371228E+00
0.52933253E+02 0.55923080E+01 0.20939560E+01
0.95476999E-01 -0.59301606E+00 -0.48168964E+00
0.35576859E+01 0.48474686E+00
-0.18075015E+00 0.68895935E+00
0.17330463E+00
0.58320115E+03 0.13544725E+03 0.42335625E+02 0.15154270E+02
-0.30511239E-02 -0.24912123E-01 -0.11471057E+00 -0.31474761E+00 cont
0.56830677E+01 0.20902390E+01
-0.47810116E+00 -0.27176954E+00
0.10979970E+01 0.38227607E+00
-0.27857900E+00 -0.54518291E+00
0.12499854E+00
0.75000000E+00
:
CL TZVP
s: 5 p: 4 d: 1
0.63923626E+05 0.95259870E+04 0.21463116E+04 0.59802741E+03
-0.57405917E-03 -0.44851460E-02 -0.23393691E-01 -0.92804948E-01 cont
0.19002855E+03 0.66261963E+02 0.24096608E+02
-0.26931964E+00 -0.46296130E+00 -0.29371228E+00
0.52933253E+02 0.55923080E+01 0.20939560E+01
0.95476999E-01 -0.59301606E+00 -0.48168964E+00
0.35576859E+01
0.48474686E+00
0.17330463E+00
0.58320115E+03 0.13544725E+03 0.42335625E+02 0.15154270E+02
-0.30511239E-02 -0.24912123E-01 -0.11471057E+00 -0.31474761E+00 cont
0.56830677E+01 0.20902390E+01
-0.47810116E+00 -0.27176954E+00
0.10979970E+01
0.38227607E+00
0.12499854E+00
0.75000000E+00
: ARGON
AR DZVP
s: 4 p: 3 d: 1
0.29505774E+05 0.44192162E+04 0.10005770E+04 0.28003798E+03
-0.17375041E-02 -0.13338093E-01 -0.66724911E-01 -0.22988867E+00 cont
0.89712082E+02 0.30279878E+02
-0.47357444E+00 -0.35991597E+00
0.59514406E+02 0.63997779E+01 0.24314709E+01
0.97025742E-01 -0.59339868E+00 -0.48108045E+00
0.41875357E+01 0.58325618E+00
-0.18640004E+00 0.68956894E+00
0.20710806E+00
0.31302176E+03 0.73487231E+02 0.22897988E+02 0.79322148E+01
0.10675301E-01 0.76309535E-01 0.27512704E+00 0.50407192E+00 cont
0.27702696E+01
0.33462710E+00
0.13318953E+01 0.46186147E+00
0.28770004E+00 0.54475270E+00
0.15021942E+00
0.85000000E+00
AR DZVP2
s: 4 p: 3 d: 1
0.71235463E+05 0.10643433E+05 0.24025448E+04 0.67038906E+03
-0.57860167E-03 -0.45044032E-02 -0.23445205E-01 -0.92860307E-01 cont
0.21336001E+03 0.74558088E+02 0.27199641E+02
-0.26919554E+00 -0.46232676E+00 -0.29399691E+00
0.59696198E+02 0.63703543E+01 0.24160646E+01
0.96854985E-01 -0.59884616E+00 -0.47553975E+00
0.41865047E+01 0.58305011E+00
-0.18646477E+00 0.69021702E+00
0.20700694E+00
0.69942564E+03 0.16358304E+03 0.51146016E+02 0.18256058E+02
0.27768847E-02 0.22706923E-01 0.10738371E+00 0.30607003E+00 cont
0.68415056E+01 0.25182546E+01
0.48295778E+00 0.28163443E+00
0.13256352E+01 0.46219470E+00
0.28850042E+00 0.54346877E+00
0.15037116E+00
0.85000000E+00
AR TZVP
s: 5 p: 4 d: 1
0.71235463E+05 0.10643433E+05 0.24025448E+04 0.67038906E+03
-0.57860167E-03 -0.45044032E-02 -0.23445205E-01 -0.92860307E-01 cont
0.21336001E+03 0.74558088E+02 0.27199641E+02
-0.26919554E+00 -0.46232676E+00 -0.29399691E+00
0.59696198E+02 0.63703543E+01 0.24160646E+01
0.96854985E-01 -0.59884616E+00 -0.47553975E+00
0.41865047E+01
0.58305011E+00
0.20700694E+00
0.69942564E+03 0.16358304E+03 0.51146016E+02 0.18256058E+02
0.27768847E-02 0.22706923E-01 0.10738371E+00 0.30607003E+00 cont
0.68415056E+01 0.25182546E+01
0.48295778E+00 0.28163443E+00
0.13256352E+01
0.46219470E+00
0.15037116E+00
0.85000000E+00
:
: FOURTH ROW ELEMENTS
: ORBITAL BASIS SETS
:
: POTASSIUM
K DZVP
s: 5 p: 4 d: 1
0.33078648E+05 0.49549024E+04 0.11221308E+04 0.31420807E+03
0.17266765E-02 0.13251419E-01 0.66314229E-01 0.22867243E+00 cont
0.10077629E+03 0.34061348E+02
0.47266980E+00 0.36214165E+00
0.66602931E+02 0.72644563E+01 0.28036787E+01
-0.98450660E-01 0.59416193E+00 0.47991392E+00
0.48324390E+01 0.70581885E+00 0.26975199E+00
0.19727087E+00 -0.69564730E+00 -0.42287812E+00
0.35335352E+00 0.42091634E-01
-0.12467830E+00 0.73836333E+00
0.17448476E-01
0.36751146E+03 0.86260858E+02 0.26897968E+02 0.93541248E+01
-0.10033317E-01 -0.72734838E-01 -0.26790433E+00 -0.50383667E+00 cont
0.32920581E+01
-0.34262241E+00
0.16209189E+01 0.58724934E+00
-0.29527218E+00 -0.55635660E+00
0.20469413E+00
0.04080000E+00
0.07410000E+00
: CALCIUM
CA DZVP
s: 5 p: 4 d: 2
0.36930009E+05 0.55317097E+04 0.12527414E+04 0.35081485E+03
0.17128216E-02 0.13144862E-01 0.65835911E-01 0.22736058E+00 cont
0.11259658E+03 0.38088793E+02
0.47184691E+00 0.36449950E+00
0.74116470E+02 0.81843738E+01 0.32003684E+01
-0.99743573E-01 0.59521126E+00 0.47859932E+00
0.55283278E+01 0.83789520E+00 0.33303329E+00
0.20718525E+00 -0.71058044E+00 -0.41099171E+00
0.50885978E+00 0.66024382E-01
-0.15455107E+00 0.72416432E+00
0.26858954E-01
0.42134592E+03 0.98975989E+02 0.30928698E+02 0.10811661E+02
-0.96865317E-02 -0.70759944E-01 -0.26365926E+00 -0.50336508E+00 cont
0.38379800E+01
-0.34663083E+00
0.19276019E+01 0.72568230E+00
-0.30269803E+00 -0.55916276E+00
0.26598628E+00
0.05810000E+00
7.203114614781 1.898807423215 0.592497360677 0.1840388053272
0.05694776 0.19125184 0.29123018 0.29468694
5.5704426473164E-2
: SCANDIUM
SC DZVP
s: 5 p: 3 d: 2
0.40355909E+05 0.60505154E+04 0.13724765E+04 0.38524704E+03
0.17333138E-02 0.13278855E-01 0.66304085E-01 0.22810442E+00 cont
0.12403194E+03 0.42119423E+02
0.47136569E+00 0.36337636E+00
0.82158698E+02 0.91349838E+01 0.36000856E+01
-0.10081755E+00 0.60057601E+00 0.47318604E+00
0.63109738E+01 0.96549478E+00 0.37893515E+00
0.20966180E+00 -0.70888477E+00 -0.41495890E+00
0.53398656E+00 0.73698595E-01
-0.15187664E+00 0.70297406E+00
0.28720456E-01
0.48311966E+03 0.11324773E+03 0.35357254E+02 0.12379204E+02
0.92716108E-02 0.68634949E-01 0.25997164E+00 0.50433572E+00 cont
0.44103725E+01
0.34958900E+00
0.22242378E+01 0.83389916E+00 0.30345079E+00
0.31023152E+00 0.55513982E+00 0.26173534E+00
0.07650000E+00
0.10662903E+02 0.27196219E+01 0.76770852E+00 0.18863365E+00
0.64475183E-01 0.26369057E+00 0.47189547E+00 0.54521499E+00
0.36000000E-01
SC DZVP2
s: 5 p: 4 d: 2
0.40355909E+05 0.60505154E+04 0.13724765E+04 0.38524704E+03
0.17333138E-02 0.13278855E-01 0.66304085E-01 0.22810442E+00 cont
0.12403194E+03 0.42119423E+02
0.47136569E+00 0.36337636E+00
0.82158698E+02 0.91349838E+01 0.36000856E+01
-0.10081755E+00 0.60057601E+00 0.47318604E+00
0.63109738E+01 0.96549478E+00 0.37893515E+00
0.20966180E+00 -0.70888477E+00 -0.41495890E+00
0.53398656E+00 0.73698595E-01
-0.15187664E+00 0.70297406E+00
0.28720456E-01
0.48311966E+03 0.11324773E+03 0.35357254E+02 0.12379204E+02
0.92716108E-02 0.68634949E-01 0.25997164E+00 0.50433572E+00 cont
0.44103725E+01
0.34958900E+00
0.22242378E+01 0.83389916E+00
0.31023152E+00 0.55513982E+00
0.30345079E+00
0.07650000E+00
0.10662903E+02 0.27196219E+01 0.76770852E+00 0.18863365E+00
0.64475183E-01 0.26369057E+00 0.47189547E+00 0.54521499E+00
0.36000000E-01
: TITANIUM
TI DZVP
s: 5 p: 3 d: 2
0.44446896E+05 0.66644146E+04 0.15119865E+04 0.42455078E+03
-0.17276037E-02 -0.13232943E-01 -0.66083718E-01 -0.22746908E+00 cont
0.13680023E+03 0.46514535E+02
-0.47087553E+00 -0.36449013E+00
0.90604942E+02 0.10146858E+02 0.40277164E+01
-0.10181263E+00 0.60429921E+00 0.46944503E+00
0.71270376E+01 0.11031403E+01 0.43244951E+00
-0.21271456E+00 0.71041177E+00 0.41533071E+00
0.61557515E+00 0.85858074E-01
-0.15265739E+00 0.66103502E+00
0.33103287E-01
0.53766903E+03 0.12636414E+03 0.39571379E+02 0.13921750E+02
0.92079975E-02 0.68186751E-01 0.25913240E+00 0.50463902E+00 cont
0.49916806E+01
0.34877872E+00
0.25478908E+01 0.95979351E+00 0.35020635E+00
0.31521968E+00 0.55340101E+00 0.25775434E+00
0.08550000E+00
0.13520016E+02 0.35074523E+01 0.10220948E+01 0.26278615E+00
-0.62413710E-01 -0.26480159E+00 -0.47976999E+00 -0.52405575E+00
0.51000000E-01
TI DZVP2
s: 5 p: 4 d: 2
0.44446896E+05 0.66644146E+04 0.15119865E+04 0.42455078E+03
-0.17276037E-02 -0.13232943E-01 -0.66083718E-01 -0.22746908E+00 cont
0.13680023E+03 0.46514535E+02
-0.47087553E+00 -0.36449013E+00
0.90604942E+02 0.10146858E+02 0.40277164E+01
-0.10181263E+00 0.60429921E+00 0.46944503E+00
0.71270376E+01 0.11031403E+01 0.43244951E+00
-0.21271456E+00 0.71041177E+00 0.41533071E+00
0.61557515E+00 0.85858074E-01
-0.15265739E+00 0.66103502E+00
0.33103287E-01
0.53766903E+03 0.12636414E+03 0.39571379E+02 0.13921750E+02
0.92079975E-02 0.68186751E-01 0.25913240E+00 0.50463902E+00 cont
0.49916806E+01
0.34877872E+00
0.25478908E+01 0.95979351E+00
0.31521968E+00 0.55340101E+00
0.35020635E+00
0.08550000E+00
0.13520016E+02 0.35074523E+01 0.10220948E+01 0.26278615E+00
-0.62413710E-01 -0.26480159E+00 -0.47976999E+00 -0.52405575E+00
0.51000000E-01
: VANADIUM
V DZVP
s: 5 p: 3 d: 2
0.49145258E+05 0.73661009E+04 0.16699598E+04 0.46843959E+03
-0.17048647E-02 -0.13068546E-01 -0.65404365E-01 -0.22592856E+00 cont
0.15082100E+03 0.51252776E+02
-0.47044029E+00 -0.36702733E+00
0.99480180E+02 0.11213264E+02 0.44778252E+01
-0.10271694E+00 0.60769802E+00 0.46607312E+00
0.79913350E+01 0.12468158E+01 0.48739336E+00
-0.21478088E+00 0.71090444E+00 0.41627090E+00
0.69088903E+00 0.96986550E-01
-0.14902598E+00 0.63308966E+00
0.36763978E-01
0.59512707E+03 0.14000397E+03 0.43941377E+02 0.15526952E+02
-0.91589108E-02 -0.67965657E-01 -0.25889917E+00 -0.50501160E+00 cont
0.55992158E+01
-0.34734433E+00
0.28892723E+01 0.10908884E+01 0.39812973E+00
-0.31914860E+00 -0.55183655E+00 -0.25524257E+00
0.09510000E+00
0.16220473E+02 0.42547424E+01 0.12617714E+01 0.33151450E+00
-0.61638648E-01 -0.26686077E+00 -0.48444431E+00 -0.51113551E+00
0.64000000E-01
V DZVP2
s: 5 p: 4 d: 2
0.49145258E+05 0.73661009E+04 0.16699598E+04 0.46843959E+03
-0.17048647E-02 -0.13068546E-01 -0.65404365E-01 -0.22592856E+00 cont
0.15082100E+03 0.51252776E+02
-0.47044029E+00 -0.36702733E+00
0.99480180E+02 0.11213264E+02 0.44778252E+01
-0.10271694E+00 0.60769802E+00 0.46607312E+00
0.79913350E+01 0.12468158E+01 0.48739336E+00
-0.21478088E+00 0.71090444E+00 0.41627090E+00
0.69088903E+00 0.96986550E-01
-0.14902598E+00 0.63308966E+00
0.36763978E-01
0.59512707E+03 0.14000397E+03 0.43941377E+02 0.15526952E+02
-0.91589108E-02 -0.67965657E-01 -0.25889917E+00 -0.50501160E+00 cont
0.55992158E+01
-0.34734433E+00
0.28892723E+01 0.10908884E+01
-0.31914860E+00 -0.55183655E+00
0.39812973E+00
0.09510000E+00
0.16220473E+02 0.42547424E+01 0.12617714E+01 0.33151450E+00
-0.61638648E-01 -0.26686077E+00 -0.48444431E+00 -0.51113551E+00
0.64000000E-01
: CHROMIUM
CR DZVP
s: 5 p: 3 d: 2
0.52778745E+05 0.79183017E+04 0.17984871E+04 0.50592005E+03
0.17353805E-02 0.13277517E-01 0.66190554E-01 0.22738481E+00 cont
0.16350058E+03 0.55817634E+02
0.47007283E+00 0.36476534E+00
0.10880412E+03 0.12327387E+02 0.49462295E+01
0.10351710E+00 -0.61151690E+00 -0.46230659E+00
0.89020446E+01 0.13966976E+01 0.54401415E+00
0.21619006E+00 -0.71092027E+00 -0.41735879E+00
0.77736615E+00 0.10703581E+00
0.14687214E+00 -0.61484955E+00
0.39907666E-01
0.66171204E+03 0.15531302E+03 0.48743080E+02 0.17266083E+02
-0.89894064E-02 -0.67276785E-01 -0.25797560E+00 -0.50557997E+00 cont
0.62507652E+01
-0.34714143E+00
0.32504865E+01 0.12284088E+01 0.44784370E+00
-0.32202079E+00 -0.55047775E+00 -0.25390239E+00
0.10510000E+00
0.18832973E+02 0.49791203E+01 0.14918696E+01 0.39585125E+00
-0.61703962E-01 -0.27010797E+00 -0.48809885E+00 -0.50111055E+00
0.75000000E-01
CR DZVP2
s: 5 p: 4 d: 2
0.52778745E+05 0.79183017E+04 0.17984871E+04 0.50592005E+03
0.17353805E-02 0.13277517E-01 0.66190554E-01 0.22738481E+00 cont
0.16350058E+03 0.55817634E+02
0.47007283E+00 0.36476534E+00
0.10880412E+03 0.12327387E+02 0.49462295E+01
0.10351710E+00 -0.61151690E+00 -0.46230659E+00
0.89020446E+01 0.13966976E+01 0.54401415E+00
0.21619006E+00 -0.71092027E+00 -0.41735879E+00
0.77736615E+00 0.10703581E+00
0.14687214E+00 -0.61484955E+00
0.39907666E-01
0.66171204E+03 0.15531302E+03 0.48743080E+02 0.17266083E+02
-0.89894064E-02 -0.67276785E-01 -0.25797560E+00 -0.50557997E+00 cont
0.62507652E+01
-0.34714143E+00
0.32504865E+01 0.12284088E+01
-0.32202079E+00 -0.55047775E+00
0.44784370E+00
0.10510000E+00
0.18832973E+02 0.49791203E+01 0.14918696E+01 0.39585125E+00
-0.61703962E-01 -0.27010797E+00 -0.48809885E+00 -0.50111055E+00
0.75000000E-01
: MANGANESE
MN DZVP
s: 5 p: 3 d: 2
0.58745692E+05 0.88030393E+04 0.19949330E+04 0.55935363E+03
0.16834860E-02 0.12910309E-01 0.64722594E-01 0.22426573E+00 cont
0.18012270E+03 0.61262134E+02
0.46969494E+00 0.36980486E+00
0.11852803E+03 0.13504946E+02 0.54431834E+01
0.10427704E+00 -0.61400012E+00 -0.45989715E+00
0.98569553E+01 0.15552163E+01 0.60461780E+00
0.21755469E+00 -0.71088593E+00 -0.41837028E+00
0.86296550E+00 0.11671877E+00
0.14376106E+00 -0.60090083E+00
0.42859099E-01
0.74092768E+03 0.17391313E+03 0.54518491E+02 0.19300414E+02
-0.86419915E-02 -0.65224880E-01 -0.25404174E+00 -0.50615193E+00 cont
0.69893098E+01
-0.35142320E+00
0.36326196E+01 0.13738297E+01 0.50142895E+00
-0.32483587E+00 -0.54964146E+00 -0.25172730E+00
0.11290000E+00
0.21257958E+02 0.56579946E+01 0.17029455E+01 0.45188689E+00
0.63027543E-01 0.27540605E+00 0.49168449E+00 0.49148305E+00
0.82000000E-01
MN DZVP2
s: 5 p: 4 d: 2
0.58745692E+05 0.88030393E+04 0.19949330E+04 0.55935363E+03
0.16834860E-02 0.12910309E-01 0.64722594E-01 0.22426573E+00 cont
0.18012270E+03 0.61262134E+02
0.46969494E+00 0.36980486E+00
0.11852803E+03 0.13504946E+02 0.54431834E+01
0.10427704E+00 -0.61400012E+00 -0.45989715E+00
0.98569553E+01 0.15552163E+01 0.60461780E+00
0.21755469E+00 -0.71088593E+00 -0.41837028E+00
0.86296550E+00 0.11671877E+00
0.14376106E+00 -0.60090083E+00
0.42859099E-01
0.74092768E+03 0.17391313E+03 0.54518491E+02 0.19300414E+02
-0.86419915E-02 -0.65224880E-01 -0.25404174E+00 -0.50615193E+00 cont
0.69893098E+01
-0.35142320E+00
0.36326196E+01 0.13738297E+01
-0.32483587E+00 -0.54964146E+00
0.50142895E+00
0.11290000E+00
0.21257958E+02 0.56579946E+01 0.17029455E+01 0.45188689E+00
0.63027543E-01 0.27540605E+00 0.49168449E+00 0.49148305E+00
0.82000000E-01
: IRON
FE DZVP
s: 5 p: 3 d: 2
0.61430227E+05 0.92221760E+04 0.20975969E+04 0.59149040E+03
0.17558777E-02 0.13416923E-01 0.66695446E-01 0.22820507E+00 cont
0.19186062E+03 0.65826328E+02
0.46944994E+00 0.36355687E+00
0.12874074E+03 0.14718133E+02 0.59507543E+01
-0.10491683E+00 0.61796194E+00 0.45600933E+00
0.10859879E+02 0.17194471E+01 0.66645315E+00
0.21849165E+00 -0.71133102E+00 -0.41869468E+00
0.97547614E+00 0.12311432E+00
-0.14410538E+00 0.59581339E+00
0.44879498E-01
0.78062030E+03 0.18400622E+03 0.58084467E+02 0.20759795E+02
-0.91216838E-02 -0.68003994E-01 -0.25976807E+00 -0.50601385E+00 cont
0.75934515E+01
-0.34190824E+00
0.40279173E+01 0.15264700E+01 0.55737016E+00
-0.32729618E+00 -0.54814998E+00 -0.25066287E+00
0.12100000E+00
0.23929316E+02 0.63999013E+01 0.19317417E+01 0.51152789E+00
-0.63492089E-01 -0.27839134E+00 -0.49381955E+00 -0.48626945E+00
0.90000000E-01
FE DZVP2
s: 5 p: 4 d: 2
0.61430227E+05 0.92221760E+04 0.20975969E+04 0.59149040E+03
0.17558777E-02 0.13416923E-01 0.66695446E-01 0.22820507E+00 cont
0.19186062E+03 0.65826328E+02
0.46944994E+00 0.36355687E+00
0.12874074E+03 0.14718133E+02 0.59507543E+01
-0.10491683E+00 0.61796194E+00 0.45600933E+00
0.10859879E+02 0.17194471E+01 0.66645315E+00
0.21849165E+00 -0.71133102E+00 -0.41869468E+00
0.97547614E+00 0.12311432E+00
-0.14410538E+00 0.59581339E+00
0.44879498E-01
0.78062030E+03 0.18400622E+03 0.58084467E+02 0.20759795E+02
-0.91216838E-02 -0.68003994E-01 -0.25976807E+00 -0.50601385E+00 cont
0.75934515E+01
-0.34190824E+00
0.40279173E+01 0.15264700E+01
-0.32729618E+00 -0.54814998E+00
0.55737016E+00
0.12100000E+00
0.23929316E+02 0.63999013E+01 0.19317417E+01 0.51152789E+00
-0.63492089E-01 -0.27839134E+00 -0.49381955E+00 -0.48626945E+00
0.90000000E-01
: COBALT
CO DZVP
s: 5 p: 3 d: 2
0.67981042E+05 0.10193428E+05 0.23131814E+04 0.65007779E+03
-0.17023802E-02 -0.13038621E-01 -0.65188001E-01 -0.22502897E+00 cont
0.21006015E+03 0.71774498E+02
-0.46914571E+00 -0.36865863E+00
0.13932221E+03 0.16002786E+02 0.64919353E+01
0.10555778E+00 -0.62009544E+00 -0.45397250E+00
0.11910394E+02 0.18904105E+01 0.73022776E+00
-0.21912727E+00 0.71142009E+00 0.41922483E+00
0.10586020E+01 0.13009048E+00
0.13928931E+00 -0.58643150E+00
0.46853013E-01
0.85279139E+03 0.20106964E+03 0.63521345E+02 0.22748649E+02
-0.90265666E-02 -0.67509837E-01 -0.25902515E+00 -0.50639189E+00 cont
0.83427755E+01
-0.34185211E+00
0.44476087E+01 0.16858780E+01 0.61512086E+00
-0.32895347E+00 -0.54729942E+00 -0.25001626E+00
0.12660000E+00
0.26532469E+02 0.71258945E+01 0.21547673E+01 0.56885998E+00
-0.64475898E-01 -0.28236592E+00 -0.49565362E+00 -0.48065195E+00
0.97000000E-01
CO DZVP2
s: 5 p: 4 d: 2
0.67981042E+05 0.10193428E+05 0.23131814E+04 0.65007779E+03
-0.17023802E-02 -0.13038621E-01 -0.65188001E-01 -0.22502897E+00 cont
0.21006015E+03 0.71774498E+02
-0.46914571E+00 -0.36865863E+00
0.13932221E+03 0.16002786E+02 0.64919353E+01
0.10555778E+00 -0.62009544E+00 -0.45397250E+00
0.11910394E+02 0.18904105E+01 0.73022776E+00
-0.21912727E+00 0.71142009E+00 0.41922483E+00
0.10586020E+01 0.13009048E+00
0.13928931E+00 -0.58643150E+00
0.46853013E-01
0.85279139E+03 0.20106964E+03 0.63521345E+02 0.22748649E+02
-0.90265666E-02 -0.67509837E-01 -0.25902515E+00 -0.50639189E+00 cont
0.83427755E+01
-0.34185211E+00
0.44476087E+01 0.16858780E+01
-0.32895347E+00 -0.54729942E+00
0.61512086E+00
0.12660000E+00
0.26532469E+02 0.71258945E+01 0.21547673E+01 0.56885998E+00
-0.64475898E-01 -0.28236592E+00 -0.49565362E+00 -0.48065195E+00
0.97000000E-01
: NICKEL
NI DZVP
s: 5 p: 3 d: 2
0.72509042E+05 0.10879176E+05 0.24716460E+04 0.69582606E+03
-0.17207501E-02 -0.13163748E-01 -0.65656712E-01 -0.22590269E+00 cont
0.22537504E+03 0.77240158E+02
-0.46891569E+00 -0.36728407E+00
0.15036412E+03 0.17331092E+02 0.70488555E+01
0.10612155E+00 -0.62289972E+00 -0.45126310E+00
0.13006396E+02 0.20682821E+01 0.79634338E+00
-0.21955898E+00 0.71117415E+00 0.41996867E+00
0.11407612E+01 0.13649558E+00
0.13450418E+00 -0.57911795E+00
0.48640151E-01
0.92537823E+03 0.21837918E+03 0.69075894E+02 0.24794186E+02
0.89808008E-02 0.67256833E-01 0.25871992E+00 0.50670798E+00 cont
0.91177270E+01
0.34125309E+00
0.48865556E+01 0.18520568E+01 0.67489048E+00
0.33026536E+00 0.54657530E+00 0.24968217E+00
0.13510000E+00
0.29229659E+02 0.78789145E+01 0.23861160E+01 0.62824374E+00
-0.65395291E-01 -0.28601297E+00 -0.49715644E+00 -0.47563686E+00
0.10400000E+00
NI DZVP2
s: 5 p: 4 d: 2
0.72509042E+05 0.10879176E+05 0.24716460E+04 0.69582606E+03
-0.17207501E-02 -0.13163748E-01 -0.65656712E-01 -0.22590269E+00 cont
0.22537504E+03 0.77240158E+02
-0.46891569E+00 -0.36728407E+00
0.15036412E+03 0.17331092E+02 0.70488555E+01
0.10612155E+00 -0.62289972E+00 -0.45126310E+00
0.13006396E+02 0.20682821E+01 0.79634338E+00
-0.21955898E+00 0.71117415E+00 0.41996867E+00
0.11407612E+01 0.13649558E+00
0.13450418E+00 -0.57911795E+00
0.48640151E-01
0.92537823E+03 0.21837918E+03 0.69075894E+02 0.24794186E+02
0.89808008E-02 0.67256833E-01 0.25871992E+00 0.50670798E+00 cont
0.91177270E+01
0.34125309E+00
0.48865556E+01 0.18520568E+01
0.33026536E+00 0.54657530E+00
0.67489048E+00
0.13510000E+00
0.29229659E+02 0.78789145E+01 0.23861160E+01 0.62824374E+00
-0.65395291E-01 -0.28601297E+00 -0.49715644E+00 -0.47563686E+00
0.10400000E+00
: COPPER
CU DZVP
s: 5 p: 3 d: 2
0.80289620E+05 0.12027338E+05 0.27242575E+04 0.76356173E+03
-0.16562161E-02 -0.12709252E-01 -0.63851764E-01 -0.22211535E+00 cont
0.24606459E+03 0.83868363E+02
-0.46860492E+00 -0.37337930E+00
0.16179726E+03 0.18725375E+02 0.76364165E+01
0.10667589E+00 -0.62459431E+00 -0.44967238E+00
0.14150829E+02 0.22528304E+01 0.86448861E+00
-0.21980770E+00 0.71087602E+00 0.42065715E+00
0.12230963E+01 0.14297710E+00
0.13031688E+00 -0.57086009E+00
0.50460335E-01
0.10029745E+04 0.23662530E+03 0.74892321E+02 0.26931252E+02
0.89143107E-02 0.66970428E-01 0.25841474E+00 0.50706202E+00 cont
0.99267759E+01
0.34075115E+00
0.53446648E+01 0.20247480E+01 0.73663308E+00
0.33137451E+00 0.54598708E+00 0.24947671E+00
0.14100000E+00
0.31812667E+02 0.86058716E+01 0.26093411E+01 0.68521349E+00
-0.66889144E-01 -0.29074008E+00 -0.49841945E+00 -0.46972514E+00
0.11000000E+00
: COPPER
CU DZVP2
s: 5 p: 4 d: 2
0.80289620E+05 0.12027338E+05 0.27242575E+04 0.76356173E+03
-0.16562161E-02 -0.12709252E-01 -0.63851764E-01 -0.22211535E+00 cont
0.24606459E+03 0.83868363E+02
-0.46860492E+00 -0.37337930E+00
0.16179726E+03 0.18725375E+02 0.76364165E+01
0.10667589E+00 -0.62459431E+00 -0.44967238E+00
0.14150829E+02 0.22528304E+01 0.86448861E+00
-0.21980770E+00 0.71087602E+00 0.42065715E+00
0.12230963E+01 0.14297710E+00
0.13031688E+00 -0.57086009E+00
0.50460335E-01
0.10029745E+04 0.23662530E+03 0.74892321E+02 0.26931252E+02
0.89143107E-02 0.66970428E-01 0.25841474E+00 0.50706202E+00 cont
0.99267759E+01
0.34075115E+00
0.53446648E+01 0.20247480E+01
0.33137451E+00 0.54598708E+00
0.73663308E+00
0.14100000E+00
0.31812667E+02 0.86058716E+01 0.26093411E+01 0.68521349E+00
-0.66889144E-01 -0.29074008E+00 -0.49841945E+00 -0.46972514E+00
0.11000000E+00
: ZINC
ZN DZVP
s: 5 p: 3 d: 2
0.82904220E+05 0.12444232E+05 0.28298529E+04 0.79789288E+03
-0.17313186E-02 -0.13232835E-01 -0.65890077E-01 -0.22619884E+00 cont
0.25906473E+03 0.89079512E+02
-0.46839115E+00 -0.36691557E+00
0.17368172E+03 0.20166497E+02 0.82470819E+01
-0.10716236E+00 0.62649824E+00 0.44782060E+00
0.15316584E+02 0.24557493E+01 0.95487774E+00
-0.22123747E+00 0.70919114E+00 0.42241465E+00
0.14100034E+01 0.16934407E+00
-0.14046519E+00 0.60127450E+00
0.59221002E-01
0.10851785E+04 0.25618093E+03 0.81140253E+02 0.29222520E+02
0.88260261E-02 0.66445494E-01 0.25742462E+00 0.50714550E+00 cont
0.10793695E+02
0.34143564E+00
0.58412904E+01 0.22263660E+01 0.82116401E+00
0.33121254E+00 0.54637606E+00 0.24681443E+00
0.16900000E+00
0.38093467E+02 0.10423756E+02 0.32532521E+01 0.90975287E+00
-0.60696644E-01 -0.27605004E+00 -0.49826379E+00 -0.46898980E+00
0.17200000E+00
ZN DZVP2
s: 5 p: 4 d: 2
0.82904220E+05 0.12444232E+05 0.28298529E+04 0.79789288E+03
-0.17313186E-02 -0.13232835E-01 -0.65890077E-01 -0.22619884E+00 cont
0.25906473E+03 0.89079512E+02
-0.46839115E+00 -0.36691557E+00
0.17368172E+03 0.20166497E+02 0.82470819E+01
-0.10716236E+00 0.62649824E+00 0.44782060E+00
0.15316584E+02 0.24557493E+01 0.95487774E+00
-0.22123747E+00 0.70919114E+00 0.42241465E+00
0.14100034E+01 0.16934407E+00
-0.14046519E+00 0.60127450E+00
0.59221002E-01
0.10851785E+04 0.25618093E+03 0.81140253E+02 0.29222520E+02
0.88260261E-02 0.66445494E-01 0.25742462E+00 0.50714550E+00 cont
0.10793695E+02
0.34143564E+00
0.58412904E+01 0.22263660E+01
0.33121254E+00 0.54637606E+00
0.82116401E+00
0.16900000E+00
0.38093467E+02 0.10423756E+02 0.32532521E+01 0.90975287E+00
-0.60696644E-01 -0.27605004E+00 -0.49826379E+00 -0.46898980E+00
0.17200000E+00
: GALLIUM
GA DZVP
s: 5 p: 4 d: 2
0.88374045E+05 0.13268905E+05 0.30187941E+04 0.85178841E+03
0.17358107E-02 0.13260532E-01 0.65975943E-01 0.22626583E+00 cont
0.27687619E+03 0.95345324E+02
0.46810109E+00 0.36688218E+00
0.18596030E+03 0.21670749E+02 0.88893894E+01
-0.10764533E+00 0.62772653E+00 0.44663790E+00
0.16533626E+02 0.26666023E+01 0.10515414E+01
0.22265954E+00 -0.70817740E+00 -0.42338458E+00
0.15625465E+01 0.20761147E+00
-0.15772527E+00 0.63911785E+00
0.73543890E-01
0.11631955E+04 0.27489727E+03 0.87255989E+02 0.31534864E+02
-0.88407397E-02 -0.66506226E-01 -0.25736021E+00 -0.50652975E+00 cont
0.11700611E+02
-0.34114499E+00
0.63876673E+01 0.24667022E+01 0.93619401E+00
-0.32781640E+00 -0.54244222E+00 -0.25055938E+00
0.38127270E+00 0.12550959E+00
-0.21248639E+00 -0.55175482E+00
0.41071664E-01
0.38058272E+02 0.10361522E+02 0.31603523E+01 0.84771945E+00
-0.70035840E-01 -0.30525740E+00 -0.51672604E+00 -0.42780520E+00
0.16200000E+00
: GERMANIUM
GE DZVP
s: 5 p: 4 d: 2
0.10066623E+06 0.15061973E+05 0.34041946E+04 0.95121698E+03
-0.16005793E-02 -0.12309409E-01 -0.62206171E-01 -0.21834364E+00 cont
0.30564810E+03 0.10388138E+03
-0.46753751E+00 -0.37971324E+00
0.19854803E+03 0.23264865E+02 0.95835004E+01
-0.10816694E+00 0.62661300E+00 0.44778998E+00
0.17789102E+02 0.28895735E+01 0.11609259E+01
-0.22474438E+00 0.70960977E+00 0.42198273E+00
0.17840838E+01 0.25387404E+00
-0.17767657E+00 0.66761280E+00
0.92198089E-01
0.13169306E+04 0.31076532E+03 0.98041716E+02 0.35149991E+02
0.80488769E-02 0.61606635E-01 0.24688944E+00 0.50664835E+00 cont
0.12949247E+02
0.35571048E+00
0.69476147E+01 0.27037889E+01 0.10484809E+01
0.32776485E+00 0.54289766E+00 0.24668856E+00
0.44171254E+00 0.16060936E+00
0.25576960E+00 0.53783289E+00
0.57407579E-01
0.43663751E+02 0.11979210E+02 0.37227864E+01 0.10423715E+01
0.66464794E-01 0.29829687E+00 0.52032598E+00 0.42028936E+00
0.21800000E+00
: ARSENIC
AS DZVP
s: 5 p: 4 d: 2
0.10736586E+06 0.16064053E+05 0.36306518E+04 0.10145283E+04
-0.15957244E-02 -0.12272200E-01 -0.62036200E-01 -0.21786565E+00 cont
0.32607429E+03 0.11086519E+03
-0.46721078E+00 -0.38057830E+00
0.21162924E+03 0.24887312E+02 0.10286190E+02
-0.10860483E+00 0.62711795E+00 0.44730107E+00
0.19090514E+02 0.31202838E+01 0.12751351E+01
-0.22701131E+00 0.71378232E+00 0.41802476E+00
0.20202307E+01 0.30320856E+00
-0.19448639E+00 0.68715012E+00
0.11132560E+00
0.14162409E+04 0.33427920E+03 0.10552400E+03 0.37887140E+02
0.79561272E-02 0.61037286E-01 0.24549262E+00 0.50625538E+00 cont
0.13987612E+02
0.35733748E+00
0.75293458E+01 0.29610269E+01 0.11706232E+01
-0.32758036E+00 -0.54296514E+00 -0.24337570E+00
0.19623058E+00 0.52522095E+00
-0.54879515E+00 -0.27959734E+00
0.70474750E-01
0.49428820E+02 0.13648114E+02 0.43052959E+01 0.12466446E+01
0.63674396E-01 0.29272502E+00 0.52334169E+00 0.41420438E+00
0.27300000E+00
: SELENIUM
SE DZVP
s: 5 p: 4 d: 2
0.11428876E+06 0.17099740E+05 0.38646762E+04 0.10799532E+04
-0.15910384E-02 -0.12236202E-01 -0.61872269E-01 -0.21740275E+00 cont
0.34718530E+03 0.11808358E+03
-0.46689167E+00 -0.38142019E+00
0.22512776E+03 0.26565068E+02 0.11015583E+02
-0.10902018E+00 0.62756293E+00 0.44686605E+00
0.20437016E+02 0.33604973E+01 0.13940505E+01
-0.22942094E+00 0.71970399E+00 0.41254176E+00
0.22645278E+01 0.35443571E+00
-0.20832194E+00 0.70415153E+00
0.13190644E+00
0.15192830E+04 0.35872461E+03 0.11331008E+03 0.40737581E+02
0.78684813E-02 0.60486618E-01 0.24410706E+00 0.50586028E+00 cont
0.15069746E+02
0.35897367E+00
0.81294894E+01 0.32274327E+01 0.12950982E+01
0.32820518E+00 0.54386747E+00 0.23880119E+00
0.61261977E+00 0.22722674E+00
0.30877928E+00 0.54470871E+00
0.80624771E-01
0.55372108E+02 0.15372963E+02 0.49092288E+01 0.14602416E+01
0.61436154E-01 0.28821940E+00 0.52597966E+00 0.40904994E+00
0.32100000E+00
: BROMIUM
BR DZVP
s: 5 p: 4 d: 2
0.11535410E+06 0.17308390E+05 0.39328534E+04 0.11077723E+04
0.16893782E-02 0.12921849E-01 0.64556610E-01 0.22287210E+00 cont
0.35963336E+03 0.12369988E+03
0.46683365E+00 0.37268697E+00
0.23912180E+03 0.28268127E+02 0.11750566E+02
0.10936399E+00 -0.62943771E+00 -0.44498708E+00
0.21829964E+02 0.36088257E+01 0.15164865E+01
0.23187339E+00 -0.72724571E+00 -0.40558656E+00
0.25209367E+01 0.40934146E+00
0.22026256E+00 -0.71631213E+00
0.15309526E+00
0.15803739E+04 0.37309755E+03 0.11835233E+03 0.42858955E+02
0.81757209E-02 0.62552505E-01 0.24847446E+00 0.50541372E+00 cont
0.15977874E+02
0.35234428E+00
0.87533275E+01 0.35160335E+01 0.14307378E+01
0.32835036E+00 0.54379910E+00 0.23578590E+00
0.70915076E+00 0.26568349E+00
-0.32441623E+00 -0.53954163E+00
0.94399501E-01
0.61514414E+02 0.17161983E+02 0.55384706E+01 0.16848166E+01
0.59577684E-01 0.28437807E+00 0.52818558E+00 0.40477237E+00
0.36200000E+00
: KRYPTON
KR DZVP
s: 5 p: 4 d: 2
0.12109587E+06 0.18179499E+05 0.41350244E+04 0.11665606E+04
-0.17062131E-02 -0.13037190E-01 -0.64991492E-01 -0.22366779E+00 cont
0.37952584E+03 0.13087605E+03
-0.46658390E+00 -0.37150060E+00
0.25348193E+03 0.30046232E+02 0.12525789E+02
0.10972648E+00 -0.63018005E+00 -0.44424484E+00
0.23269098E+02 0.38678875E+01 0.16436802E+01
-0.23436072E+00 0.73518935E+00 0.39837979E+00
0.27904565E+01 0.46764855E+00
0.23057668E+00 -0.72494652E+00
0.17508989E+00
0.16598844E+04 0.39252006E+03 0.12489496E+03 0.45428589E+02
-0.83194825E-02 -0.63394056E-01 -0.25001951E+00 -0.50492661E+00 cont
0.17016209E+02
-0.34979567E+00
0.93987393E+01 0.38150619E+01 0.15717667E+01
-0.32901416E+00 -0.54381782E+00 -0.23245679E+00
0.81017450E+00 0.30647467E+00
0.33733383E+00 0.53529313E+00
0.10935396E+00
0.67819399E+02 0.19003541E+02 0.61890315E+01 0.19192995E+01
0.58071899E-01 0.28127746E+00 0.53010521E+00 0.40085328E+00
0.40200000E+00
: ORBITAL BASIS SETS
:
: FIFTH ROW ATOMS
:
: RUBIDIUM
RB DZVP
s: 6 p: 5 d: 2
0.13151506E+06 0.19719217E+05 0.44743040E+04 0.12577508E+04
-0.16499295E-02 -0.12637189E-01 -0.63384239E-01 -0.22010846E+00 cont
0.13981533E+03 0.40751700E+03
-0.37747997E+00 -0.46593215E+00
0.26784558E+03 0.32002599E+02 0.13411946E+02
0.11022853E+00 -0.62605580E+00 -0.44841621E+00
0.24685461E+02 0.41766912E+01 0.18093356E+01
-0.23786791E+00 0.73124139E+00 0.40378989E+00
0.30379536E+01 0.54666656E+00 0.22100436E+00
0.24708081E+00 -0.72794531E+00 -0.41950152E+00
0.30079901E+00 0.37747925E-01
-0.14763915E+00 0.76435708E+00
0.15984002E-01
0.18138928E+04 0.42815812E+03 0.13584109E+03 0.49252882E+02
0.79110380E-02 0.60908133E-01 0.24442326E+00 0.50442214E+00 cont
0.18408753E+02
0.35775045E+00
0.10102383E+02 0.41521422E+01 0.17413779E+01
0.32762152E+00 0.54185074E+00 0.23299814E+00
0.94123369E+00 0.37909037E+00
-0.34597006E+00 -0.54081540E+00
0.14350018E+00
0.03580000E+00
0.13085515E+03 0.37952944E+02 0.13467338E+02 0.49424752E+01
0.20273721E-01 0.12666242E+00 0.35776857E+00 0.49204493E+00 cont
0.17083314E+01
0.27985076E+00
0.06000000E+00
: STRONTIUM
SR DZVP
s: 6 p: 5 d: 3
0.13960084E+06 0.20926659E+05 0.47462276E+04 0.13333111E+04
-0.16378316E-02 -0.12549879E-01 -0.63023773E-01 -0.21929393E+00 cont
0.43168069E+03 0.14800238E+03
-0.46579144E+00 -0.37876578E+00
0.28306519E+03 0.33893445E+02 0.14249833E+02
-0.11056330E+00 0.62673295E+00 0.44769675E+00
0.26238979E+02 0.44540778E+01 0.19483734E+01
-0.24018346E+00 0.74071444E+00 0.39499938E+00
0.33118117E+01 0.62127798E+00 0.26072109E+00
-0.26237863E+00 0.75298030E+00 0.40203210E+00
0.39263117E+00 0.56524213E-01
-0.17315449E+00 0.74828075E+00
0.23739568E-01
0.19276125E+04 0.45511466E+03 0.14447812E+03 0.52462802E+02
0.78538837E-02 0.60561912E-01 0.24348583E+00 0.50396506E+00 cont
0.19651785E+02
0.35888527E+00
0.10775800E+02 0.44620421E+01 0.18943082E+01
-0.33047704E+00 -0.54191466E+00 -0.22773868E+00
0.10524225E+01 0.44024904E+00
0.37238697E+00 0.53487950E+00
0.17565030E+00
0.04630000E+00
0.14312708E+03 0.41621804E+02 0.14836735E+02 0.54956655E+01
0.19651201E-01 0.12414182E+00 0.35542701E+00 0.49384185E+00 cont
0.19302776E+01
0.27742543E+00
0.9140950678895 0.3459378567554 0.1224188318143
-0.2160249 -0.27058493 -0.51606138
0.07800000E+00
: YTTRIUM
Y DZVP
s: 6 p: 5 d: 3
0.14719699E+06 0.22066574E+05 0.50053894E+04 0.14063860E+04
0.16363662E-02 0.12537170E-01 0.62955151E-01 0.21906558E+00 cont
0.45553662E+03 0.15628319E+03
0.46550185E+00 0.37925046E+00
0.29895115E+03 0.35781585E+02 0.15071000E+02
0.11080655E+00 -0.62937996E+00 -0.44499432E+00
0.27841738E+02 0.47324406E+01 0.20840820E+01
0.24233883E+00 -0.75309832E+00 -0.38329469E+00
0.36285134E+01 0.69598988E+00 0.29185788E+00
0.27254801E+00 -0.76602649E+00 -0.39521020E+00
0.42479369E+00 0.64325399E-01
0.18473829E+00 -0.76524647E+00
0.25969031E-01
0.20455614E+04 0.48306531E+03 0.15345325E+03 0.55792035E+02
-0.77963416E-02 -0.60199732E-01 -0.24248552E+00 -0.50361483E+00 cont
0.20934875E+02
-0.36004743E+00
0.11447531E+02 0.47602696E+01 0.20395849E+01
-0.33522336E+00 -0.54332779E+00 -0.21950767E+00
0.11815298E+01 0.49856174E+00
-0.38298970E+00 -0.52926416E+00
0.20057946E+00
0.05350000E+00
0.16347263E+03 0.47645344E+02 0.17065635E+02 0.63988715E+01
0.17478492E-01 0.11390841E+00 0.34044507E+00 0.49576763E+00 cont
0.23007206E+01
0.29384986E+00
0.15022957E+01 0.45494000E+00 0.12656146E+00
0.19480335E+00 0.47826094E+00 0.57108445E+00
0.28500000E-01
: ZIRCONIUM
ZR DZVP
s: 6 p: 5 d: 3
0.15475961E+06 0.23203448E+05 0.52648042E+04 0.14799713E+04
0.16380190E-02 0.12546190E-01 0.62972051E-01 0.21899162E+00 cont
0.47971858E+03 0.16471597E+03
0.46524233E+00 0.37945770E+00
0.31493173E+03 0.37805987E+02 0.15970234E+02
0.11113466E+00 -0.62929348E+00 -0.44508230E+00
0.29462766E+02 0.50379026E+01 0.22358209E+01
0.24483394E+00 -0.76072426E+00 -0.37673394E+00
0.39415221E+01 0.77735416E+00 0.32766994E+00
-0.28196391E+00 0.77376575E+00 0.39367403E+00
0.47665334E+00 0.74204673E-01
-0.18520305E+00 0.74448719E+00
0.29367694E-01
0.21777945E+04 0.51419091E+03 0.16331121E+03 0.59394590E+02
-0.76791480E-02 -0.59478273E-01 -0.24073036E+00 -0.50320792E+00 cont
0.22307656E+02
-0.36239511E+00
0.12174666E+02 0.50974209E+01 0.22052320E+01
-0.33741394E+00 -0.54336429E+00 -0.21533073E+00
0.13125044E+01 0.55904420E+00
-0.39460158E+00 -0.52429790E+00
0.22701453E+00
0.05960000E+00
0.17991428E+03 0.52518687E+02 0.18870254E+02 0.71277747E+01
0.16559176E-01 0.10970423E+00 0.33469946E+00 0.49743769E+00 cont
0.25954845E+01
0.29760565E+00
0.17662955E+01 0.55271310E+00 0.15940008E+00
-0.20674698E+00 -0.49562323E+00 -0.53520374E+00
0.35200000E-01
: NOBIUM
NB DZVP
s: 6 p: 5 d: 3
0.16151844E+06 0.24228125E+05 0.55021840E+04 0.15488033E+04
0.16519197E-02 0.12641305E-01 0.63331317E-01 0.21964904E+00 cont
0.50295061E+03 0.17306900E+03
0.46501907E+00 0.37849351E+00
0.33147133E+03 0.39850414E+02 0.16871947E+02
-0.11140846E+00 0.63032241E+00 0.44403671E+00
0.31140051E+02 0.53478117E+01 0.23861171E+01
0.24713791E+00 -0.76999478E+00 -0.36848208E+00
0.42712924E+01 0.86010710E+00 0.36298836E+00
-0.28955121E+00 0.78093936E+00 0.39166097E+00
0.53373305E+00 0.82848505E-01
0.18680772E+00 -0.72514562E+00
0.32213452E-01
0.22995578E+04 0.54312805E+03 0.17264752E+03 0.62880700E+02
-0.76497637E-02 -0.59284589E-01 -0.24012407E+00 -0.50286278E+00 cont
0.23662907E+02
-0.36303494E+00
0.12917423E+02 0.54425230E+01 0.23745651E+01
-0.33996314E+00 -0.54340973E+00 -0.21094618E+00
0.14516914E+01 0.62284850E+00
-0.40216289E+00 -0.52021126E+00
0.25425670E+00
0.06490000E+00
0.19469324E+03 0.56948750E+02 0.20540995E+02 0.78193562E+01
0.16119062E-01 0.10768994E+00 0.33177669E+00 0.49793791E+00 cont
0.28843399E+01
0.29792097E+00
0.20330360E+01 0.65209329E+00 0.19238667E+00
-0.21538579E+00 -0.50627150E+00 -0.51085218E+00
0.41700000E-01
: MOLYBDENIUM
MO DZVP
s: 6 p: 5 d: 3
0.17034394E+06 0.25548859E+05 0.58004887E+04 0.16320785E+04
-0.16423389E-02 -0.12571028E-01 -0.63036058E-01 -0.21893678E+00 cont
0.52978964E+03 0.18222550E+03
-0.46475199E+00 -0.37972611E+00
0.34833319E+03 0.41978603E+02 0.17818517E+02
0.11170181E+00 -0.63043445E+00 -0.44392426E+00
0.32858543E+02 0.56718438E+01 0.25429626E+01
-0.24945020E+00 0.77815758E+00 0.36142869E+00
0.46121484E+01 0.94651162E+00 0.39941416E+00
0.29592072E+00 -0.78503062E+00 -0.39216298E+00
0.58733550E+00 0.90938428E-01
-0.18498946E+00 0.70542662E+00
0.34753133E-01
0.24280420E+04 0.57359779E+03 0.18242914E+03 0.66517647E+02
0.76040862E-02 0.58997581E-01 0.23933602E+00 0.50252543E+00 cont
0.25071874E+02
0.36396966E+00
0.13679030E+02 0.57958646E+01 0.25476963E+01
-0.34271097E+00 -0.54347498E+00 -0.20650347E+00
0.15962689E+01 0.68782000E+00
0.40849061E+00 0.51685536E+00
0.28147023E+00
0.06970000E+00
0.21104075E+03 0.61822591E+02 0.22365748E+02 0.85687267E+01
-0.15570897E-01 -0.10513944E+00 -0.32805757E+00 -0.49873004E+00 cont
0.31940065E+01
-0.29980074E+00
0.23040401E+01 0.75354227E+00 0.22590200E+00
-0.22243021E+00 -0.51335614E+00 -0.49278117E+00
0.48200000E-01
: TECHNICIUM
TC DZVP
s: 6 p: 5 d: 3
0.17968619E+06 0.26943263E+05 0.61143029E+04 0.17192835E+04
-0.16302119E-02 -0.12483896E-01 -0.62676591E-01 -0.21809349E+00 cont
0.55774914E+03 0.19170466E+03
-0.46449362E+00 -0.38115959E+00
0.36560662E+03 0.44182321E+02 0.18802503E+02
0.11199611E+00 -0.63013750E+00 -0.44423138E+00
0.34621941E+02 0.60080799E+01 0.27051262E+01
-0.25167211E+00 0.78536699E+00 0.35534386E+00
0.49630143E+01 0.10356513E+01 0.43715541E+00
0.30124059E+00 -0.78669859E+00 -0.39442380E+00
0.64301250E+00 0.98006613E-01
-0.17817231E+00 0.67576943E+00
0.37216411E-01
0.25610052E+04 0.60485698E+03 0.19281618E+03 0.69518240E+02
0.75974230E-02 0.58218998E-01 0.24019944E+00 0.50846894E+00 cont
0.26210575E+02
0.35773998E+00
0.10708955E+03 0.12237613E+02 0.44912118E+01
-0.23793241E-01 0.49521798E+00 0.58125427E+00
0.18484030E+01 0.77112824E+00
-0.38179622E+00 -0.54360581E+00
0.31068709E+00
0.07650000E+00
0.22883732E+03 0.67165766E+02 0.24376220E+02 0.93936148E+01
-0.14965694E-01 -0.10206897E+00 -0.32311627E+00 -0.49936459E+00 cont
0.35347228E+01
-0.30381080E+00
0.26524986E+01 0.89490988E+00 0.27688701E+00
-0.22115623E+00 -0.51069898E+00 -0.48757962E+00
0.64600000E-01
: RUTHENIUM
RU DZVP
s: 6 p: 5 d: 3
88363.70 28246.154 6410.4558 1802.7696
-0.16283121E-02 -0.12467994E-01 -0.62598796E-01 -0.21784815 cont
584.99810 201.14280
-0.46426623 -0.38163519
383.36292 46.409099 19.792436
-0.11225130 0.63063007 0.44373509
36.437176 6.3516227 2.8675119
-0.25381605 0.79359270 0.34823814
5.3311415 1.1272716 0.47577665
0.30560417 -0.78808340 -0.39627284
0.70971613 0.10185847
0.17436609 -0.66660107
0.38362722E-01
2680.7499 633.20760 201.99995 72.965137
-0.76318755E-02 -0.58487613E-01 -0.24094528 -0.50838156 cont
27.591142
-0.35640229
112.37554 12.970494 4.8000426
0.23953753E-01 -0.49591818 -0.57958460
2.0022824 0.83448037
0.39094786 0.53994331
0.33682386
0.08200000E+00
244.46943 71.827581 26.135455 10.132053
-0.14756433E-01 -0.10124693 -0.32211649 -0.49925979 cont
3.8536072
-0.30267707
2.9850999 1.0287513 0.32463848
0.22214274 0.50996123 0.48174614
0.78700000E-01
: RHODIUM
RH DZVP
s: 6 p: 5 d: 3
0.19439954E+06 0.29173202E+05 0.66309115E+04 0.18691158E+04
-0.16557218E-02 -0.12659200E-01 -0.63341595E-01 -0.21933288E+00 cont
0.60835128E+03 0.20992021E+03
-0.46413470E+00 -0.37931386E+00
0.40164960E+03 0.48657116E+02 0.20783860E+02
-0.11246413E+00 0.63202216E+00 0.44233073E+00
0.38301872E+02 0.67034662E+01 0.30313647E+01
-0.25584840E+00 0.80201830E+00 0.34090332E+00
0.57142594E+01 0.12196848E+01 0.51315445E+00
0.30907202E+00 -0.79137801E+00 -0.39568215E+00
0.77922844E+00 0.10527617E+00
0.17310665E+00 -0.65524292E+00
0.39417398E-01
0.28075195E+04 0.66357601E+03 0.21194292E+03 0.76677617E+02
-0.76444674E-02 -0.58528396E-01 -0.24092563E+00 -0.50812328E+00 cont
0.29060298E+02
-0.35620857E+00
0.11786437E+03 0.13719225E+02 0.51161393E+01
0.24124072E-01 -0.49692909E+00 -0.57769921E+00
0.21636268E+01 0.90177592E+00
0.39793947E+00 0.53619141E+00
0.36471451E+00
0.08820000E+00
0.26335664E+03 0.77388640E+02 0.28197650E+02 0.10976687E+02
-0.14268626E-01 -0.99021794E-01 -0.31900268E+00 -0.49992669E+00 cont
0.42068087E+01
-0.30469894E+00
0.33322714E+01 0.11672176E+01 0.37332668E+00
0.22214711E+00 0.50960831E+00 0.47790615E+00
0.92400000E-01
: PALLADIUM
PD DZVP
s: 6 p: 5 d: 3
0.20719310E+06 0.31063772E+05 0.70477495E+04 0.19812001E+04
0.16165886E-02 0.12382157E-01 0.62232299E-01 0.21692187E+00 cont
0.64275338E+03 0.22095334E+03
0.46381874E+00 0.38327711E+00
0.42008860E+03 0.51043839E+02 0.21860117E+02
0.11274461E+00 -0.63118577E+00 -0.44318191E+00
0.40201336E+02 0.70760011E+01 0.32086931E+01
0.25796900E+00 -0.80795258E+00 -0.33617302E+00
0.61041967E+01 0.13179249E+01 0.55345369E+00
-0.31233861E+00 0.79114633E+00 0.39862190E+00
0.82336027E+00 0.10882257E+00
-0.16230367E+00 0.64480495E+00
0.40126754E-01
0.29724214E+04 0.70211490E+03 0.22406464E+03 0.81023678E+02
-0.75090771E-02 -0.57701132E-01 -0.23901532E+00 -0.50764660E+00 cont
0.30725305E+02
-0.35898041E+00
0.12325971E+03 0.14511928E+02 0.54488286E+01
0.24235835E-01 -0.49683313E+00 -0.57700637E+00
0.23322949E+01 0.97112588E+00
0.40367943E+00 0.53336479E+00
0.39282893E+00
0.09040000E+00
0.28267187E+03 0.83165098E+02 0.30358538E+02 0.11862748E+02
0.13830882E-01 0.96832668E-01 0.31556612E+00 0.50070916E+00 cont
0.45710013E+01
0.30724514E+00
0.35936515E+01 0.12599726E+01 0.40041961E+00
0.23146027E+00 0.51503040E+00 0.46550960E+00
0.95200000E-01
: SILVER
AG DZVP
s: 6 p: 5 d: 3
0.21508606E+06 0.32258588E+05 0.73243644E+04 0.20613101E+04
-0.16281996E-02 -0.12462075E-01 -0.62533921E-01 -0.21748463E+00 cont
0.66974756E+03 0.23064332E+03
-0.46366479E+00 -0.38243116E+00
0.43915415E+03 0.53421939E+02 0.22916851E+02
0.11295708E+00 -0.63200984E+00 -0.44235419E+00
0.42156406E+02 0.74525892E+01 0.33834738E+01
-0.25990666E+00 0.81502609E+00 0.33020848E+00
0.65120304E+01 0.14164639E+01 0.59312075E+00
0.31484731E+00 -0.79277253E+00 -0.39906820E+00
0.89276310E+00 0.11075096E+00
-0.16100013E+00 0.64155707E+00
0.40647545E-01
0.31104582E+04 0.73504937E+03 0.23478029E+03 0.85002225E+02
0.75053882E-02 0.57651148E-01 0.23881603E+00 0.50739842E+00 cont
0.32294787E+02
0.35908473E+00
0.12899157E+03 0.15303213E+02 0.57835900E+01
-0.24395505E-01 0.49789266E+00 0.57521855E+00
0.25052560E+01 0.10423256E+01
-0.40911226E+00 -0.53032566E+00
0.42178771E+00
0.09860000E+00
0.31027356E+03 0.91144338E+02 0.33219617E+02 0.12983148E+02
-0.12808040E-01 -0.91781711E-01 -0.30792961E+00 -0.50269522E+00 cont
0.50137566E+01
-0.31585623E+00
0.39789803E+01 0.14220407E+01 0.46260392E+00
0.22894085E+00 0.51065955E+00 0.46606274E+00
0.11620000E+00
: CADMIUM
CD DZVP
s: 6 p: 5 d: 3
0.22537946E+06 0.33798158E+05 0.76716419E+04 0.21581271E+04
0.16193716E-02 0.12397648E-01 0.62265611E-01 0.21683283E+00 cont
0.70093157E+03 0.24126502E+03
0.46341487E+00 0.38357135E+00
0.45853463E+03 0.55894077E+02 0.24031442E+02
0.11319402E+00 -0.63183819E+00 -0.44252072E+00
0.44149814E+02 0.78498518E+01 0.35739404E+01
0.26190175E+00 -0.81975649E+00 -0.32664514E+00
0.69148481E+01 0.15269953E+01 0.64915301E+00
-0.31930359E+00 0.79084491E+00 0.40368593E+00
0.97963685E+00 0.13500069E+00
-0.16898894E+00 0.63925614E+00
0.49219300E-01
0.32865491E+04 0.77672654E+03 0.24806988E+03 0.89772143E+02
-0.73707152E-02 -0.56725829E-01 -0.23638252E+00 -0.50667756E+00 cont
0.34112902E+02
-0.36269489E+00
0.13466571E+03 0.16142855E+02 0.61401879E+01
0.24516794E-01 -0.49764827E+00 -0.57472799E+00
0.26903112E+01 0.11263601E+01
0.41315046E+00 0.52994285E+00
0.46189701E+00
0.11240000E+00
0.32387850E+03 0.95514820E+02 0.35013354E+02 0.13787057E+02
0.13033327E-01 0.92614709E-01 0.30850421E+00 0.50113720E+00 cont
0.53857296E+01
0.31328796E+00
0.44592175E+01 0.16378356E+01 0.55511581E+00
0.22298322E+00 0.51181750E+00 0.45882055E+00
0.14780000E+00
: INDIUM
IN DZVP
s: 6 p: 5 d: 3
0.23586112E+06 0.35365283E+05 0.80252589E+04 0.22567679E+04
-0.16114341E-02 -0.12339861E-01 -0.62023799E-01 -0.21624065E+00 cont
0.73273538E+03 0.25211518E+03
-0.46316737E+00 -0.38461924E+00
0.47837678E+03 0.58408652E+02 0.25166072E+02
-0.11341491E+00 0.63198634E+00 0.44235818E+00
0.46206297E+02 0.82521932E+01 0.37616341E+01
-0.26374624E+00 0.82570026E+00 0.32178739E+00
0.73377253E+01 0.16380034E+01 0.70771277E+00
0.32327030E+00 -0.79130409E+00 -0.40529346E+00
0.10796188E+01 0.16346497E+00
0.19167566E+00 -0.67696904E+00
0.60867632E-01
0.34336412E+04 0.81131519E+03 0.25914879E+03 0.93891843E+02
-0.73652703E-02 -0.56745591E-01 -0.23656627E+00 -0.50642422E+00 cont
0.35771107E+02
-0.36234335E+00
0.14041031E+03 0.17022779E+02 0.65292809E+01
0.24672186E-01 -0.49653232E+00 -0.57485979E+00
0.28859793E+01 0.12195438E+01 0.51521361E+00
0.41512220E+00 0.52798923E+00 0.14713516E+00
0.27325223E+00 0.98972449E-01
-0.23920496E+00 -0.56371240E+00
0.35133035E-01
0.33748528E+03 0.99570661E+02 0.36596625E+02 0.14499205E+02
0.13270067E-01 0.94248252E-01 0.31097023E+00 0.50042932E+00 cont
0.56939458E+01
0.30847175E+00
0.43763223E+01 0.15233570E+01 0.47834557E+00
0.27130868E+00 0.55544819E+00 0.38588028E+00
0.12700000E+00
: TIN
SN DZVP
s: 6 p: 5 d: 3
0.24504736E+06 0.36750026E+05 0.83427735E+04 0.23474723E+04
-0.16161520E-02 -0.12371133E-01 -0.62133946E-01 -0.21639771E+00 cont
0.76283620E+03 0.26273793E+03
-0.46297487E+00 -0.38444775E+00
0.49873283E+03 0.60950458E+02 0.26305610E+02
-0.11360522E+00 0.63271820E+00 0.44160859E+00
0.48303913E+02 0.86671437E+01 0.39564692E+01
-0.26553586E+00 0.83088965E+00 0.31767240E+00
0.77681446E+01 0.17526836E+01 0.77029610E+00
-0.32757650E+00 0.79394684E+00 0.40493409E+00
0.12005155E+01 0.19470258E+00
-0.21484201E+00 0.70261138E+00
0.74274051E-01
0.35816969E+04 0.84674434E+03 0.27073208E+03 0.98218372E+02
-0.73658748E-02 -0.56709659E-01 -0.23633754E+00 -0.50602835E+00 cont
0.37496067E+02
-0.36260458E+00
0.14634338E+03 0.17909963E+02 0.69164132E+01
0.24818362E-01 -0.49619259E+00 -0.57442559E+00
0.30806013E+01 0.13119684E+01 0.55868589E+00
0.41930376E+00 0.52890387E+00 0.13917010E+00
0.30090372E+00 0.11542733E+00
-0.29992497E+00 -0.56151552E+00
0.43403292E-01
0.35424033E+03 0.10471075E+03 0.38606721E+02 0.15371790E+02
-0.13298163E-01 -0.94327029E-01 -0.31107815E+00 -0.49958393E+00 cont
0.60921833E+01
-0.30691381E+00
0.48471988E+01 0.17287563E+01 0.56542826E+00
-0.26645583E+00 -0.55816141E+00 -0.37615915E+00
0.15400000E+00
: ANTYMONIUM
SB DZVP
s: 6 p: 5 d: 3
0.25607333E+06 0.38397817E+05 0.87143415E+04 0.24510514E+04
0.16078336E-02 0.12310819E-01 0.61882168E-01 0.21578086E+00 cont
0.79619247E+03 0.27409077E+03
0.46274029E+00 0.38552503E+00
0.51932174E+03 0.63601065E+02 0.27510965E+02
-0.11382726E+00 0.63233446E+00 0.44198745E+00
0.50444974E+02 0.90971555E+01 0.41604915E+01
-0.26733141E+00 0.83517076E+00 0.31448692E+00
0.82092774E+01 0.18705087E+01 0.83479067E+00
0.33195847E+00 -0.79852197E+00 -0.40279372E+00
0.13261741E+01 0.22737369E+00
-0.23424287E+00 0.72142251E+00
0.87776904E-01
0.37620537E+04 0.88908808E+03 0.28415403E+03 0.10307294E+03
0.72734840E-02 0.56126107E-01 0.23492954E+00 0.50553880E+00 cont
0.39384222E+02
0.36468550E+00
0.15231598E+03 0.18830571E+02 0.73182696E+01
0.24955547E-01 -0.49546160E+00 -0.57443569E+00
0.32844080E+01 0.14113934E+01 0.60814563E+00
-0.42284120E+00 -0.52859778E+00 -0.13314468E+00
0.34968178E+00 0.13927798E+00
-0.32125217E+00 -0.55340509E+00
0.54026207E-01
0.38157661E+03 0.11270694E+03 0.41531027E+02 0.16546109E+02
0.12640062E-01 0.91012463E-01 0.30606042E+00 0.50078233E+00 cont
0.65775021E+01
0.31232278E+00
0.53229522E+01 0.19379668E+01 0.65518290E+00
0.26280884E+00 0.56021199E+00 0.36820195E+00
0.18200000E+00
: TELLIUM
TE DZVP
s: 6 p: 5 d: 3
0.26546704E+06 0.39815857E+05 0.90402222E+04 0.25444469E+04
-0.16137177E-02 -0.12350162E-01 -0.62025440E-01 -0.21600781E+00 cont
0.82731644E+03 0.28511675E+03
-0.46256155E+00 -0.38523611E+00
0.54045125E+03 0.66270548E+02 0.28716378E+02
0.11401635E+00 -0.63271324E+00 -0.44159603E+00
0.52637588E+02 0.95365952E+01 0.43672865E+01
0.26903762E+00 -0.83962249E+00 -0.31108855E+00
0.86619854E+01 0.19915548E+01 0.90078497E+00
-0.33633936E+00 0.80481053E+00 0.39905754E+00
0.14550912E+01 0.26021484E+00
0.24955121E+00 -0.73869601E+00
0.10190784E+00
0.39502179E+04 0.93393266E+03 0.29849500E+03 0.10824180E+03
-0.71736750E-02 -0.55409816E-01 -0.23303183E+00 -0.50490130E+00 cont
0.41377763E+02
-0.36751165E+00
0.15846596E+03 0.19771745E+02 0.77301177E+01
-0.25098897E-01 0.49491002E+00 0.57431775E+00
0.34938156E+01 0.15152995E+01 0.65961697E+00
0.42660048E+00 0.52769614E+00 0.12771852E+00
0.40644182E+00 0.16253451E+00
0.33878266E+00 0.54186238E+00
0.62245629E-01
0.40516882E+03 0.11978244E+03 0.44181331E+02 0.17636098E+02
-0.12319726E-01 -0.89284670E-01 -0.30344282E+00 -0.50124302E+00 cont
0.70441616E+01
-0.31446612E+00
0.58214668E+01 0.21579560E+01 0.74877360E+00
-0.25862910E+00 -0.56221190E+00 -0.36252214E+00
0.21200000E+00
: IODINE
I DZVP
s: 6 p: 5 d: 3
0.27484546E+06 0.41233188E+05 0.93667333E+04 0.26384081E+04
-0.16207424E-02 -0.12397578E-01 -0.62200728E-01 -0.21629376E+00 cont
0.85877440E+03 0.29630252E+03
-0.46239490E+00 -0.38484167E+00
0.56183722E+03 0.69040146E+02 0.29980635E+02
0.11422843E+00 -0.63229093E+00 -0.44201788E+00
0.54869684E+02 0.99954585E+01 0.45888678E+01
-0.27079861E+00 0.84264721E+00 0.30916571E+00
0.91208256E+01 0.21196787E+01 0.97089255E+00
-0.34102235E+00 0.81006498E+00 0.39675369E+00
0.15879965E+01 0.29533559E+00
0.26297110E+00 -0.75104120E+00
0.11640157E+00
0.40894554E+04 0.96703359E+03 0.30944213E+03 0.11245886E+03
-0.72365512E-02 -0.55839035E-01 -0.23402424E+00 -0.50470181E+00 cont
0.43118590E+02
-0.36596334E+00
0.16464620E+03 0.20736583E+02 0.81558304E+01
-0.25233036E-01 0.49441915E+00 0.57414619E+00
0.37104872E+01 0.16249990E+01 0.71462156E+00
0.42999553E+00 0.52623712E+00 0.12340625E+00
0.46281925E+00 0.18643116E+00
0.35372508E+00 0.53558305E+00
0.71483483E-01
0.41750324E+03 0.12361483E+03 0.45779039E+02 0.18391663E+02
-0.12725152E-01 -0.91521176E-01 -0.30709885E+00 -0.49963975E+00 cont
0.74217932E+01
-0.30830664E+00
0.62738586E+01 0.23594146E+01 0.83779660E+00
-0.25930054E+00 -0.56507649E+00 -0.35236938E+00
0.24400000E+00
: XENON
XE DZVP
s: 6 p: 5 d: 3
0.28734687E+06 0.43095301E+05 0.97841285E+04 0.27536384E+04
0.16070787E-02 0.12300120E-01 0.61802475E-01 0.21538809E+00 cont
0.89543918E+03 0.30862368E+03
0.46214848E+00 0.38639706E+00
0.58395609E+03 0.71785110E+02 0.31215704E+02
-0.11438459E+00 0.63322534E+00 0.44105870E+00
0.57171890E+02 0.10450421E+02 0.47963432E+01
-0.27228310E+00 0.84784922E+00 0.30490358E+00
0.96014044E+01 0.22451447E+01 0.10382427E+01
-0.34504855E+00 0.81961899E+00 0.38963108E+00
0.17261286E+01 0.33198921E+00
0.27454001E+00 -0.76094754E+00
0.13115156E+00
0.42595720E+04 0.10074760E+04 0.32255731E+03 0.11730657E+03
0.72161506E-02 0.55681735E-01 0.23357221E+00 0.50440394E+00 cont
0.45043849E+02
0.36652762E+00
0.17116083E+03 0.21710363E+02 0.85862720E+01
-0.25392287E-01 0.49445314E+00 0.57350994E+00
0.39278209E+01 0.17347255E+01 0.76938129E+00
-0.43476892E+00 -0.52419631E+00 -0.11848078E+00
0.52176710E+00 0.21238857E+00
0.36394883E+00 0.53025107E+00
0.81780852E-01
0.44354520E+03 0.13156120E+03 0.19660123E+02 0.48816395E+02
-0.12327761E-01 -0.89162653E-01 -0.49984015E+00 -0.30254279E+00 cont
0.79564419E+01
-0.31340447E+00
0.68245385E+01 0.26049770E+01 0.94221918E+00
-0.25375492E+00 -0.56607077E+00 -0.35110776E+00
0.27500000E+00
: AUXILIARY SETS
:
:
: HYDROGEN
H A1
s: 4
0.45000000E+02
0.75000000E+01
0.15000000E+01
0.30000000E+00
s: 4
0.15000000E+02
0.25000000E+01
0.05000000E+01
0.10000000E+00
H A2
s: 3 p: 0 d: 1
0.45000000E+02
0.75000000E+01
0.30000000E+00
0.15000000E+01
s: 3 p: 0 d: 1
0.15000000E+02
0.25000000E+01
0.10000000E+00
0.05000000E+01
H A3
s: 3
0.15000000E+02
0.15000000E+01
0.30000000E+00
s: 3
0.50000000E+01
0.05000000E+01
0.10000000E+00
H A4
s: 4 p: 0 d: 1
0.45000000E+02
0.75000000E+01
0.30000000E+00
0.10000000E+00
0.15000000E+01
s: 4 p: 0 d: 1
0.15000000E+02
0.25000000E+01
0.10000000E+00
0.03000000E+00
0.05000000E+01
: HELIUM
HE A1
s: 4
0.54000000E+02
0.90000000E+01
0.18000000E+01
0.36000000E+00
s: 4
0.18000000E+02
0.30000000E+01
0.06000000E+01
0.12000000E+00
HE A2
s: 3 p: 0 d: 1
0.54000000E+02
0.90000000E+01
0.36000000E+00
0.18000000E+01
s: 3 p: 0 d: 1
0.18000000E+02
0.30000000E+01
0.12000000E+00
0.06000000E+01
H A3
s: 3
0.18000000E+02
0.18000000E+01
0.36000000E+00
s: 3
0.60000000E+01
0.06000000E+01
0.12000000E+00
:
: SECOND ROW ELEMENTS
: AUXILIARY SETS
:
: LITHIUM
: average d,p gives auxiliary d
: small s gives p
LI A1
s: 5 p: 1 d: 1
0.25600000E+03
0.51200000E+02
0.12800000E+02
0.32000000E+01
0.80000000E+00
0.05000000E+00
0.20000000E+00
s: 5 p: 1 d: 1
0.85300000E+02
0.17100000E+02
0.43000000E+01
0.11000000E+01
0.27000000E+00
0.02000000E+00
0.07000000E+00
: BERYLLIUM
BE A1
s: 5 p: 1 d: 1
0.51200000E+03
0.10300000E+03
0.25600000E+02
0.64000000E+01
0.16000000E+01
0.11000000E+00
0.40000000E+00
s: 5 p: 1 d: 1
0.17100000E+02
0.34300000E+02
0.85000000E+01
0.21000000E+01
0.53000000E+00
0.04000000E+00
0.13000000E+00
: BORON
: x4 , x5 from (63/5), skip middle d
: DZP
B A3
s: 4 p: 1 d: 2
0.71680000E+03
0.14340000E+03
0.35840000E+02
0.89600000E+01
0.56000000E+00
0.28000000E+01
0.14000000E+00
s: 4 p: 1 d: 2
0.23890000E+03
0.47790000E+02
0.11950000E+02
0.29900000E+01
0.19000000E+00
0.93000000E+00
0.04700000E+00
: x4 , x5 from (63/5)
: TPZ
B A1
s: 4 p: 0 d: 3
0.71680000E+03
0.14340000E+03
0.35840000E+02
0.89600000E+01
0.28000000E+01
0.56000000E+00
0.14000000E+00
s: 4 p: 0 d: 3
0.23890000E+03
0.47790000E+02
0.11950000E+02
0.29900000E+01
0.93000000E+00
0.19000000E+00
0.04700000E+00
: QZP
: x3.5 , x4.5 , from (73/6)
B A2
s: 4 p: 0 d: 4
0.99200000E+03
0.22000000E+03
0.63000000E+02
0.18000000E+02
0.66200000E+01
0.14700000E+01
0.42000000E+00
0.12000000E+00
s: 4 p: 0 d: 4
0.33100000E+03
0.73000000E+02
0.21000000E+02
0.60000000E+01
0.22100000E+01
0.50000000E+00
0.14000000E+00
0.04000000E+00
: CARBON
: DZP
C A3
s: 4 p: 1 d: 2
0.11140000E+04
0.22300000E+03
0.55720000E+02
0.13900000E+02
0.87000000E+00
0.44000000E+01
0.22000000E+00
s: 4 p: 1 d: 2
0.37100000E+03
0.74200000E+02
0.18600000E+02
0.46400000E+01
0.29000000E+00
0.14700000E+01
0.07300000E+00
: TZP
C A1
s: 4 p: 0 d: 3
0.11140000E+04
0.22300000E+03
0.55720000E+02
0.13900000E+02
0.44000000E+01
0.87000000E+00
0.22000000E+00
s: 4 p: 0 d: 3
0.37100000E+03
0.74200000E+02
0.18600000E+02
0.46400000E+01
0.14700000E+01
0.29000000E+00
0.07300000E+00
: QZP
C A2
s: 4 p: 0 d: 4
0.15000000E+04
0.33000000E+03
0.94300000E+02
0.27000000E+02
0.99200000E+01
0.22000000E+01
0.63000000E+00
0.18000000E+00
s: 4 p: 0 d: 4
0.50000000E+03
0.11000000E+03
0.31400000E+02
0.09000000E+02
0.33000000E+01
0.73000000E+00
0.21000000E+00
0.06000000E+00
C A4
s: 4 p: 0 d: 4
0.11140000E+04
0.22300000E+03
0.55720000E+02
0.13900000E+02
0.44000000E+01
0.87000000E+00
0.22000000E+00
0.07300000E+00
s: 4 p: 0 d: 4
0.37100000E+03
0.74200000E+02
0.18600000E+02
0.46400000E+01
0.14700000E+01
0.29000000E+00
0.07300000E+00
0.02400000E+00
: NITROGEN
N A3
s: 4 p: 1 d: 2
0.16400000E+04
0.32800000E+03
0.82000000E+02
0.20500000E+02
0.12800000E+01
0.64000000E+01
0.32000000E+00
s: 4 p: 1 d: 2
0.55000000E+03
0.11000000E+03
0.27000000E+02
0.68300000E+01
0.43000000E+00
0.21000000E+01
0.11000000E+00
: TZP
N A1
s: 4 p: 0 d: 3
0.16400000E+04
0.32800000E+03
0.82000000E+02
0.20500000E+02
0.64000000E+01
0.12800000E+01
0.32000000E+00
s: 4 p: 0 d: 3
0.55000000E+03
0.11000000E+03
0.27000000E+02
0.68300000E+01
0.21000000E+01
0.43000000E+00
0.11000000E+00
: QZP
N A2
s: 4 p: 0 d: 4
0.20660000E+04
0.45900000E+03
0.13100000E+03
0.37500000E+02
0.13800000E+02
0.30600000E+01
0.88000000E+00
0.25000000E+00
s: 4 p: 0 d: 4
0.68800000E+03
0.15300000E+03
0.43700000E+02
0.12500000E+02
0.46000000E+01
0.10200000E+01
0.29000000E+00
0.08300000E+00
N A4
s: 4 p: 0 d: 4
0.16400000E+04
0.32800000E+03
0.82000000E+02
0.20500000E+02
0.64000000E+01
0.12800000E+01
0.32000000E+00
0.11000000E+00
s: 4 p: 0 d: 4
0.55000000E+03
0.11000000E+03
0.27000000E+02
0.68300000E+01
0.21000000E+01
0.43000000E+00
0.11000000E+00
0.03700000E+00
: OXYGEN
: DZP
O A3
s: 4 p: 1 d: 2
0.20000000E+04
0.40000000E+03
0.10000000E+03
0.25000000E+02
0.15600000E+01
0.78000000E+01
0.39000000E+00
s: 4 p: 1 d: 2
0.66670000E+03
0.13300000E+03
0.33300000E+02
0.83000000E+01
0.52000000E+00
0.26000000E+01
0.13000000E+00
: TZP
O A1
s: 4 p: 0 d: 3
0.20000000E+04
0.40000000E+03
0.10000000E+03
0.25000000E+02
0.78000000E+01
0.15600000E+01
0.39000000E+00
s: 4 p: 0 d: 3
0.66700000E+03
0.13300000E+03
0.33300000E+02
0.83000000E+01
0.26000000E+01
0.52000000E+00
0.13000000E+00
: QZP
O A2
s: 4 p: 0 d: 4
0.25660000E+04
0.57000000E+03
0.16300000E+03
0.46500000E+02
0.17000000E+02
0.38000000E+01
0.10800000E+01
0.31000000E+00
s: 4 p: 0 d: 4
0.85500000E+03
0.19000000E+03
0.54000000E+02
0.15500000E+02
0.56600000E+01
0.12700000E+01
0.36000000E+00
0.10000000E+00
O A4
s: 4 p: 0 d: 4
0.20000000E+04
0.40000000E+03
0.10000000E+03
0.25000000E+02
0.78000000E+01
0.15600000E+01
0.39000000E+00
0.13000000E+00
s: 4 p: 0 d: 4
0.66700000E+03
0.13300000E+03
0.33300000E+02
0.83000000E+01
0.26000000E+01
0.52000000E+00
0.13000000E+00
0.04300000E+00
: FLUORINE
: DZP
F A3
s: 4 p: 1 d: 2
0.24580000E+04
0.49200000E+03
0.12300000E+03
0.30700000E+02
0.19200000E+01
0.96000000E+01
0.48000000E+00
s: 4 p: 1 d: 2
0.81900000E+03
0.16400000E+03
0.41000000E+02
0.10200000E+02
0.64000000E+00
0.32000000E+01
0.16000000E+00
: TZP
F A1
s: 4 p: 0 d: 3
0.24580000E+04
0.49200000E+03
0.12300000E+03
0.30700000E+02
0.96000000E+01
0.19200000E+01
0.48000000E+00
s: 4 p: 0 d: 3
0.81900000E+03
0.16400000E+03
0.41000000E+02
0.10200000E+02
0.32000000E+01
0.64000000E+00
0.16000000E+00
: QZP
F A2
s: 4 p: 0 d: 4
0.31000000E+04
0.69000000E+03
0.19700000E+03
0.56300000E+02
0.21000000E+02
0.46000000E+01
0.13300000E+01
0.38000000E+00
s: 4 p: 0 d: 4
0.10350000E+04
0.23000000E+03
0.65700000E+02
0.18800000E+02
0.70000000E+01
0.15300000E+01
0.44000000E+00
0.13000000E+00
: NEON
: DZP
NE A3
s: 4 p: 1 d: 2
0.30720000E+04
0.61400000E+03
0.15360000E+03
0.38400000E+02
0.24000000E+01
0.12000000E+02
0.60000000E+00
s: 4 p: 1 d: 2
0.10240000E+04
0.20480000E+03
0.51200000E+02
0.12800000E+02
0.80000000E+00
0.40000000E+01
0.20000000E+00
: TZP
NE A1
s: 4 p: 0 d: 3
0.30720000E+04
0.61400000E+03
0.15360000E+03
0.38400000E+02
0.12000000E+02
0.24000000E+01
0.60000000E+00
s: 4 p: 0 d: 3
0.10240000E+04
0.20480000E+03
0.51200000E+02
0.12800000E+02
0.40000000E+01
0.80000000E+00
0.20000000E+00
: QZP
NE A2
s: 4 p: 0 d: 4
0.41500000E+04
0.92300000E+03
0.26400000E+03
0.75000000E+02
0.27500000E+02
0.61500000E+01
0.17500000E+01
0.50000000E+00
s: 4 p: 0 d: 4
0.13800000E+04
0.30800000E+03
0.88000000E+02
0.25000000E+02
0.92000000E+01
0.20500000E+01
0.60000000E+00
0.17000000E+00
:
: THIRD ROW ELEMENTS
: AUXILIARY SETS
:
:
: SODIUM
: TZP
NA A1
s: 5 p: 1 d: 3
0.37000000E+04
0.73700000E+03
0.18400000E+03
0.46000000E+02
0.11500000E+02
0.04700000E+00
0.36000000E+01
0.72000000E+00
0.18000000E+00
s: 5 p: 1 d: 3
0.12300000E+04
0.24500000E+03
0.61300000E+02
0.15000000E+02
0.38000000E+01
0.01600000E+00
0.12000000E+01
0.24000000E+00
0.06000000E+00
: MAGNESIUM
: TZP
MG A1
s: 5 p: 1 d: 3
0.61400000E+04
0.12200000E+04
0.31000000E+03
0.77000000E+02
0.19000000E+02
0.08000000E+00
0.60000000E+01
0.12000000E+01
0.30000000E+00
s: 5 p: 1 d: 3
0.20500000E+04
0.40700000E+03
0.10300000E+03
0.26000000E+02
0.63300000E+01
0.02700000E+00
0.20000000E+01
0.40000000E+00
0.10000000E+00
: ALUMINIUM
: QZP
AL A1
s: 5 p: 0 d: 4
0.68610000E+04
0.13720000E+04
0.34300000E+03
0.85800000E+02
0.21400000E+02
0.67200000E+01
0.13400000E+01
0.34000000E+00
0.08400000E+00
s: 5 p: 0 d: 4
0.22870000E+04
0.45700000E+03
0.11400000E+03
0.28600000E+02
0.71000000E+01
0.22000000E+01
0.45000000E+00
0.11000000E+00
0.02800000E+00
: SILICON
: QZP
SI A1
s: 5 p: 0 d: 4
0.98300000E+04
0.19660000E+04
0.49200000E+03
0.12300000E+03
0.30720000E+02
0.96000000E+01
0.19200000E+01
0.48000000E+00
0.12000000E+00
s: 5 p: 0 d: 4
0.32770000E+04
0.65500000E+03
0.16400000E+03
0.41000000E+02
0.10200000E+02
0.32000000E+01
0.64000000E+00
0.16000000E+00
0.04000000E+00
: PHOSPHOROUS
: QZP
P A1
s: 5 p: 0 d: 4
0.13107000E+05
0.26210000E+04
0.65500000E+03
0.16400000E+03
0.41000000E+02
0.13000000E+02
0.26000000E+01
0.64000000E+00
0.16000000E+00
s: 5 p: 0 d: 4
0.43690000E+04
0.87400000E+03
0.21800000E+03
0.55000000E+02
0.13600000E+02
0.43000000E+01
0.85000000E+00
0.21000000E+00
0.05300000E+00
: SULFUR
: QZP
S A1
s: 5 p: 0 d: 4
0.16384000E+05
0.32770000E+04
0.81900000E+03
0.20500000E+03
0.51000000E+02
0.16000000E+02
0.32000000E+01
0.80000000E+00
0.20000000E+00
s: 5 p: 0 d: 4
0.54610000E+04
0.10920000E+04
0.27300000E+03
0.68300000E+02
0.17100000E+02
0.53000000E+01
0.10700000E+01
0.27000000E+00
0.06700000E+00
: CHLORINE
: QZP
CL A1
s: 5 p: 0 d: 4
0.20480000E+05
0.40960000E+04
0.10240000E+04
0.25600000E+03
0.64000000E+02
0.20000000E+02
0.40000000E+01
0.10000000E+01
0.25000000E+00
s: 5 p: 0 d: 4
0.68270000E+04
0.13650000E+04
0.34100000E+03
0.85000000E+02
0.21000000E+02
0.67000000E+01
0.13000000E+01
0.33000000E+00
0.08300000E+00
: ARGON
: QZP
AR A1
s: 5 p: 0 d: 4
0.24576000E+05
0.49150000E+04
0.12290000E+04
0.30700000E+03
0.77000000E+02
0.24000000E+02
0.48000000E+01
0.12000000E+01
0.30000000E+00
s: 5 p: 0 d: 4
0.81920000E+04
0.16380000E+04
0.41000000E+03
0.10200000E+03
0.26000000E+02
0.80000000E+01
0.16000000E+01
0.40000000E+00
0.10000000E+00
: FOURTH ROW ELEMENTS
: AUXILIARY SETS
:
: POTASSIUM
K A1
s: 5 p: 1 d: 4
0.10000000E+05
0.20000000E+04
0.49000000E+03
0.12200000E+03
0.30700000E+02
0.03500000E+00
0.96000000E+01
0.19200000E+01
0.48000000E+00
0.12000000E+00
s: 5 p: 1 d: 4
0.32800000E+04
0.65600000E+03
0.16400000E+03
0.40900000E+02
0.10200000E+02
0.01200000E+00
0.32000000E+01
0.64000000E+00
0.16000000E+00
0.04000000E+00
: CALCIUM
CA A1
s: 5 p: 1 d: 4
0.13900000E+05
0.28000000E+04
0.70000000E+03
0.17400000E+03
0.43500000E+02
0.05400000E+00
0.13600000E+02
0.27200000E+01
0.68000000E+00
0.17000000E+00
s: 5 p: 1 d: 4
0.46500000E+04
0.93300000E+03
0.23300000E+03
0.58000000E+02
0.14500000E+02
0.01800000E+00
0.45300000E+01
0.90000000E+00
0.23000000E+00
0.06000000E+00
: start with average of small s and d
: it is close to average of small s,p,d
:
: SCANDIUM
SC A1
s: 5 p: 0 d: 5
0.21000000E+05
0.42000000E+04
0.10500000E+04
0.26240000E+03
0.65600000E+02
0.20500000E+02
0.41000000E+01
0.10300000E+01
0.25600000E+00
0.06400000E+00
s: 5 p: 0 d: 5
0.70000000E+04
0.14000000E+04
0.35000000E+03
0.87500000E+02
0.22000000E+02
0.68000000E+01
0.13600000E+01
0.34000000E+00
0.08500000E+00
0.02100000E+00
: TITANIUM
TI A1
s: 5 p: 0 d: 5
0.28000000E+05
0.56000000E+04
0.14000000E+04
0.34800000E+03
0.08700000E+03
0.27200000E+02
0.54400000E+01
0.13600000E+01
0.34000000E+00
0.08400000E+00
s: 5 p: 0 d: 5
0.09300000E+05
0.18000000E+04
0.46000000E+03
0.11500000E+03
0.29000000E+02
0.09000000E+02
0.18100000E+01
0.45000000E+00
0.11000000E+00
0.02800000E+00
: VANADIUM
V A1
s: 5 p: 0 d: 5
0.33100000E+05
0.66200000E+04
0.16500000E+04
0.41400000E+03
0.10300000E+03
0.32000000E+02
0.64600000E+01
0.16100000E+01
0.40400000E+00
0.10100000E+00
s: 5 p: 0 d: 5
0.11000000E+05
0.22000000E+04
0.55000000E+03
0.13700000E+03
0.35000000E+02
0.11000000E+02
0.21500000E+01
0.54000000E+00
0.13000000E+00
0.03300000E+00
: CHROMIUM
CR A1
s: 5 p: 0 d: 5
0.37000000E+05
0.75300000E+04
0.18800000E+04
0.47100000E+03
0.11700000E+03
0.36800000E+02
0.73600000E+01
0.18400000E+01
0.46000000E+00
0.11500000E+00
s: 5 p: 0 d: 5
0.12300000E+05
0.24600000E+04
0.61600000E+03
0.15400000E+03
0.38500000E+02
0.12300000E+02
0.24500000E+01
0.61000000E+00
0.15000000E+00
0.04000000E+00
: MANGANESE
MN A1
s: 5 p: 0 d: 5
0.41000000E+05
0.08200000E+05
0.20500000E+04
0.51000000E+03
0.12800000E+03
0.40000000E+02
0.08000000E+02
0.20000000E+01
0.50000000E+00
0.12500000E+00
s: 5 p: 0 d: 5
0.13600000E+05
0.27300000E+04
0.68300000E+03
0.17000000E+03
0.42000000E+02
0.13300000E+02
0.27000000E+01
0.66000000E+00
0.17000000E+00
0.04100000E+00
: IRON
FE A1
s: 5 p: 0 d: 5
0.44000000E+05
0.08800000E+05
0.22000000E+04
0.55000000E+03
0.13700000E+03
0.43200000E+02
0.08600000E+02
0.22000000E+01
0.54000000E+00
0.13500000E+00
s: 5 p: 0 d: 5
0.14700000E+05
0.29300000E+04
0.73000000E+03
0.18000000E+03
0.46000000E+02
0.14400000E+02
0.29000000E+01
0.72000000E+00
0.18000000E+00
0.04500000E+00
: COBALT
CO A1
s: 5 p: 0 d: 5
0.47000000E+05
0.09400000E+05
0.23500000E+04
0.59000000E+03
0.14700000E+03
0.46000000E+02
0.09200000E+02
0.23000000E+01
0.58000000E+00
0.14400000E+00
s: 5 p: 0 d: 5
0.15700000E+05
0.31300000E+04
0.78300000E+03
0.19500000E+03
0.49000000E+02
0.15300000E+02
0.30600000E+01
0.76000000E+00
0.19000000E+00
0.04800000E+00
: NICKEL
NI A1
s: 5 p: 0 d: 5
0.50000000E+05
0.09930000E+05
0.25000000E+04
0.62000000E+03
0.15500000E+03
0.48000000E+02
0.09700000E+02
0.24000000E+01
0.60000000E+00
0.15200000E+00
s: 5 p: 0 d: 5
0.16600000E+05
0.33300000E+04
0.08330000E+04
0.20800000E+03
0.52000000E+02
0.16000000E+02
0.32300000E+01
0.08000000E+01
0.20000000E+00
0.05100000E+00
: COPPER
CU A1
s: 5 p: 0 d: 5
0.53000000E+05
0.10500000E+05
0.26400000E+04
0.66000000E+03
0.16500000E+03
0.51000000E+02
0.10300000E+02
0.25700000E+01
0.64000000E+00
0.16000000E+00
s: 5 p: 0 d: 5
0.17700000E+05
0.35300000E+04
0.08800000E+04
0.22000000E+03
0.55000000E+02
0.17000000E+02
0.34300000E+01
0.08600000E+01
0.21300000E+00
0.05300000E+00
: ZINC
ZN A1
s: 5 p: 0 d: 5
0.75500000E+05
0.15100000E+05
0.37760000E+04
0.94400000E+03
0.23600000E+03
0.74000000E+02
0.14800000E+02
0.37000000E+01
0.92000000E+00
0.23000000E+00
s: 5 p: 0 d: 5
0.25200000E+05
0.50300000E+04
0.12600000E+04
0.31500000E+03
0.78700000E+02
0.24600000E+02
0.49000000E+01
0.12300000E+01
0.30700000E+00
0.07700000E+00
: GALLIUM
GA A1
s: 5 p: 0 d: 5
0.26880000E+05
0.53760000E+04
0.13440000E+04
0.33600000E+03
0.84000000E+02
0.26200000E+02
0.52500000E+01
0.13100000E+01
0.33000000E+00
0.08200000E+00
s: 5 p: 0 d: 5
0.89600000E+04
0.17920000E+04
0.44800000E+03
0.11200000E+03
0.28000000E+02
0.87300000E+01
0.17500000E+01
0.44000000E+00
0.11000000E+00
0.02700000E+00
: GERMANIUM
GE A1
s: 5 p: 0 d: 5
0.36032000E+05
0.72060000E+04
0.18020000E+04
0.45000000E+03
0.11300000E+03
0.35200000E+02
0.70400000E+01
0.17600000E+01
0.44000000E+00
0.11000000E+00
s: 5 p: 0 d: 5
0.12011000E+05
0.24020000E+04
0.60100000E+03
0.15000000E+03
0.38000000E+02
0.12000000E+02
0.23500000E+01
0.59000000E+00
0.15000000E+00
0.03700000E+00
: ARSENIC
AS A1
s: 5 p: 0 d: 5
0.45760000E+05
0.91520000E+04
0.22880000E+04
0.57200000E+03
0.14300000E+03
0.44800000E+02
0.89600000E+01
0.22400000E+01
0.56000000E+00
0.14000000E+00
s: 5 p: 0 d: 5
0.15253000E+05
0.30510000E+04
0.76300000E+03
0.19100000E+03
0.47700000E+02
0.14900000E+02
0.29900000E+01
0.75000000E+00
0.19000000E+00
0.04700000E+00
: SELENIUM
SE A1
s: 5 p: 0 d: 5
0.52160000E+05
0.10432000E+05
0.26080000E+04
0.65200000E+03
0.16300000E+03
0.51000000E+02
0.10200000E+02
0.25600000E+01
0.64000000E+00
0.16000000E+00
s: 5 p: 0 d: 5
0.17387000E+05
0.34770000E+04
0.86900000E+03
0.21700000E+03
0.54300000E+02
0.17000000E+02
0.34000000E+01
0.85000000E+00
0.21000000E+00
0.05300000E+00
: BROMIUM
BR A1
s: 5 p: 0 d: 5
0.62480000E+05
0.12496000E+05
0.31230000E+04
0.78100000E+03
0.19500000E+03
0.60800000E+02
0.12200000E+02
0.30400000E+01
0.76000000E+00
0.19000000E+00
s: 5 p: 0 d: 5
0.20827000E+05
0.41650000E+04
0.10410000E+04
0.26000000E+03
0.65000000E+02
0.20300000E+02
0.40700000E+01
0.10100000E+01
0.25000000E+00
0.06300000E+00
: KRYPTON
KR A1
s: 5 p: 0 d: 5
0.72320000E+05
0.14464000E+05
0.36160000E+04
0.90400000E+03
0.22600000E+03
0.70500000E+02
0.14100000E+02
0.35200000E+01
0.88000000E+00
0.22000000E+00
s: 5 p: 0 d: 5
0.24107000E+05
0.48210000E+04
0.12050000E+04
0.30100000E+03
0.75300000E+02
0.23500000E+02
0.47000000E+01
0.11700000E+01
0.29000000E+00
0.07300000E+00
: FIFTH ROW ATOMS
: AUXILIARY SETS
:
: RUBIDIUM
RB A1
s: 5 p: 1 d: 5
0.40000000E+05
0.82000000E+04
0.20500000E+04
0.51200000E+03
0.12800000E+03
0.03200000E+00
0.40000000E+02
0.80000000E+01
0.20000000E+01
0.51020000E+00
0.12800000E+00
s: 5 p: 1 d: 5
0.13000000E+05
0.27000000E+04
0.06830000E+04
0.17000000E+03
0.04300000E+03
0.01100000E+00
0.13300000E+02
0.26000000E+01
0.66000000E+00
0.17000000E+00
0.04300000E+00
: STRONTIUM
SR A1
s: 5 p: 1 d: 5
0.60000000E+05
0.12300000E+05
0.31000000E+04
0.77000000E+03
0.19200000E+03
0.04700000E+00
0.60000000E+02
0.12000000E+02
0.30000000E+01
0.75220000E+00
0.18800000E+00
s: 5 p: 1 d: 5
0.20000000E+05
0.41000000E+04
0.10000000E+04
0.26000000E+03
0.06400000E+03
0.01600000E+00
0.20000000E+02
0.40000000E+01
0.10000000E+01
0.25000000E+00
0.06300000E+00
: YTTRIUM
: start with small s
Y A1
s: 5 p: 0 d: 5
0.12187500E+06
0.20312000E+05
0.40620000E+04
0.81200000E+03
0.16200000E+03
0.39000000E+02
0.65000000E+01
0.13000000E+01
0.26000000E+00
0.05200000E+00
s: 5 p: 0 d: 5
0.40625000E+05
0.67710000E+04
0.13540000E+04
0.27100000E+03
0.54000000E+02
0.13000000E+02
0.21700000E+01
0.43000000E+00
0.08700000E+00
0.01700000E+00
: ZIRCONIUM
ZR A1
s: 5 p: 0 d: 5
0.13837500E+06
0.23062000E+05
0.46120000E+04
0.92200000E+03
0.18400000E+03
0.44200000E+02
0.73800000E+01
0.14800000E+01
0.29500000E+00
0.05900000E+00
s: 5 p: 0 d: 5
0.46125000E+05
0.76870000E+04
0.15370000E+04
0.30700000E+03
0.61300000E+02
0.14700000E+02
0.24600000E+01
0.49300000E+00
0.09800000E+00
0.02000000E+00
: NOBIUM
NB A1
s: 5 p: 0 d: 5
0.15093800E+06
0.25156000E+05
0.50310000E+04
0.10060000E+04
0.20100000E+03
0.48300000E+02
0.80500000E+01
0.16100000E+01
0.32200000E+00
0.06400000E+00
s: 5 p: 0 d: 5
0.50313000E+05
0.85850000E+04
0.16770000E+04
0.33500000E+03
0.67000000E+02
0.16100000E+02
0.26800000E+01
0.53700000E+00
0.10700000E+00
0.02100000E+00
: MOLYBDENIUM
MO A1
s: 5 p: 0 d: 5
0.16406200E+06
0.27344000E+05
0.54690000E+04
0.10940000E+04
0.21900000E+03
0.52500000E+02
0.87500000E+01
0.17500000E+01
0.35000000E+00
0.07000000E+00
s: 5 p: 0 d: 5
0.54687000E+05
0.91150000E+04
0.18230000E+04
0.36500000E+03
0.73000000E+02
0.17500000E+02
0.29200000E+01
0.58300000E+00
0.11700000E+00
0.02300000E+00
: TECHNICIUM
TC A1
s: 5 p: 0 d: 5
0.17437500E+06
0.29062000E+05
0.58120000E+04
0.11620000E+04
0.23200000E+03
0.55800000E+02
0.93000000E+01
0.18600000E+01
0.37200000E+00
0.07400000E+00
s: 5 p: 0 d: 5
0.58125000E+05
0.96870000E+04
0.19370000E+04
0.38700000E+03
0.77300000E+02
0.18600000E+02
0.31000000E+01
0.62000000E+00
0.12400000E+00
0.02500000E+00
: RUTHENIUM
RU A1
s: 5 p: 0 d: 5
0.18037500E+06
0.30062000E+05
0.60120000E+04
0.12020000E+04
0.24000000E+03
0.57800000E+02
0.96200000E+01
0.19200000E+01
0.38500000E+00
0.07700000E+00
s: 5 p: 0 d: 5
0.60125000E+05
0.10021000E+05
0.20040000E+04
0.40100000E+03
0.80000000E+02
0.19300000E+02
0.32100000E+01
0.64000000E+00
0.12800000E+00
0.02600000E+00
: RHODIUM
RH A1
s: 5 p: 0 d: 5
0.18525000E+06
0.30875000E+05
0.61750000E+04
0.12350000E+04
0.24700000E+03
0.59200000E+02
0.98800000E+01
0.19800000E+01
0.39500000E+00
0.07900000E+00
s: 5 p: 0 d: 5
0.61750000E+05
0.10292000E+05
0.20580000E+04
0.41200000E+03
0.82300000E+02
0.19700000E+02
0.32900000E+01
0.66000000E+00
0.13200000E+00
0.02600000E+00
: PALLADIUM
PD A1
s: 5 p: 0 d: 5
0.18750000E+06
0.31250000E+05
0.62500000E+04
0.12500000E+04
0.25000000E+03
0.60000000E+02
0.10000000E+02
0.20000000E+01
0.40000000E+00
0.08000000E+00
s: 5 p: 0 d: 5
0.62500000E+05
0.10417000E+05
0.20830000E+04
0.41700000E+03
0.83300000E+02
0.20000000E+02
0.33300000E+01
0.66700000E+00
0.13300000E+00
0.02700000E+00
: SILVER
AG A1
s: 5 p: 0 d: 5
0.18937500E+06
0.31562000E+05
0.63120000E+04
0.12620000E+04
0.25200000E+03
0.60800000E+02
0.10100000E+02
0.20200000E+01
0.40500000E+00
0.08100000E+00
s: 5 p: 0 d: 5
0.63125000E+05
0.10521000E+05
0.21040000E+04
0.42100000E+03
0.84000000E+02
0.20300000E+02
0.33700000E+01
0.67300000E+00
0.13500000E+00
0.02700000E+00
: CADMIUM
CD A1
s: 5 p: 0 d: 5
0.22875000E+06
0.38125000E+05
0.76250000E+04
0.15250000E+04
0.30500000E+03
0.73500000E+02
0.12200000E+02
0.24500000E+01
0.49000000E+00
0.09800000E+00
s: 5 p: 0 d: 5
0.76250000E+05
0.12708000E+05
0.25420000E+04
0.50800000E+03
0.10200000E+03
0.24500000E+02
0.40700000E+01
0.82000000E+00
0.16300000E+00
0.03300000E+00
: INDIUM
IN A1
s: 5 p: 0 d: 5
0.16406200E+06
0.27344000E+05
0.54690000E+04
0.10940000E+04
0.21900000E+03
0.52500000E+02
0.87500000E+01
0.17500000E+01
0.35000000E+00
0.07000000E+00
s: 5 p: 0 d: 5
0.54687000E+05
0.91150000E+04
0.18230000E+04
0.36500000E+03
0.73000000E+02
0.17500000E+02
0.29200000E+01
0.58300000E+00
0.11700000E+00
0.02300000E+00
: TIN
SN A1
s: 5 p: 0 d: 5
0.20437500E+06
0.34062000E+05
0.68120000E+04
0.13620000E+04
0.27200000E+03
0.65200000E+02
0.10900000E+02
0.21800000E+01
0.43500000E+00
0.08700000E+00
s: 5 p: 0 d: 5
0.68125000E+05
0.11354000E+05
0.22710000E+04
0.45400000E+03
0.90700000E+02
0.21700000E+02
0.36300000E+01
0.72700000E+00
0.14500000E+00
0.02900000E+00
: ANTYMONIUM
SB A1
s: 5 p: 0 d: 5
0.25312500E+06
0.42188000E+05
0.84380000E+04
0.16880000E+04
0.33800000E+03
0.81000000E+02
0.13500000E+02
0.27000000E+01
0.54000000E+00
0.10800000E+00
s: 5 p: 0 d: 5
0.84375000E+05
0.14063000E+05
0.28130000E+04
0.56300000E+03
0.11300000E+03
0.27000000E+02
0.45000000E+01
0.90000000E+00
0.18000000E+00
0.03600000E+00
: TELLIUM
TE A1
s: 5 p: 0 d: 5
0.29062500E+06
0.48438000E+05
0.96880000E+04
0.19380000E+04
0.38800000E+03
0.93000000E+02
0.15500000E+02
0.31000000E+01
0.62000000E+00
0.12400000E+00
s: 5 p: 0 d: 5
0.96875000E+05
0.16146000E+05
0.32290000E+04
0.64600000E+03
0.12900000E+03
0.31000000E+02
0.51700000E+01
0.10300000E+01
0.20700000E+00
0.04100000E+00
: IODINE
I A1
s: 5 p: 0 d: 5
0.33562500E+06
0.55938000E+05
0.11188000E+05
0.22380000E+04
0.44800000E+03
0.10700000E+03
0.17900000E+02
0.35800000E+01
0.71500000E+00
0.14300000E+00
s: 5 p: 0 d: 5
0.11187500E+06
0.18646000E+05
0.37290000E+04
0.74600000E+03
0.14900000E+03
0.35700000E+02
0.59700000E+01
0.11900000E+01
0.23800000E+00
0.04800000E+00
: XENON
XE A1
s: 5 p: 0 d: 5
0.38437500E+06
0.64062000E+05
0.12812000E+05
0.25620000E+04
0.51200000E+03
0.12300000E+03
0.20500000E+02
0.41000000E+01
0.82000000E+00
0.16400000E+00
s: 5 p: 0 d: 5
0.12812500E+06
0.21354000E+05
0.42710000E+04
0.85400000E+03
0.17100000E+03
0.41000000E+02
0.68300000E+01
0.13700000E+01
0.27300000E+00
0.05500000E+00
:**************************************************
: Pople-type Split-valence basis sets
:**************************************************
:*******************************
: STO3G
:*******************************
H STO3G
s: 1
3.42525091 0.62391373 0.16885540
0.15432897 0.53532814 0.44463454
C STO3G
s: 2 p: 1
71.61683735 13.04509632 3.53051216
0.15432897 0.53532814 0.44463454
2.94124936 0.68348310 0.22228992
-0.09996723 0.39951283 0.70011547
2.94124936 0.68348310 0.22228992
0.15591628 0.60768372 0.39195739
N STO3G
s: 2 p: 1
99.10616896 18.05231239 4.88566024
0.15432897 0.53532814 0.44463454
3.78045588 0.87849664 0.28571437
-0.09996723 0.39951283 0.70011547
3.78045588 0.87849664 0.28571437
0.15591628 0.60768372 0.39195739
O STO3G
s: 2 p: 1
130.70932136 23.80886605 6.44360831
0.15432897 0.53532814 0.44463454
5.03315132 1.16959612 0.38038896
-0.09996723 0.39951283 0.7001154
5.03315132 1.16959612 0.38038896
0.15591628 0.60768372 0.39195739
P STO3G
s: 3 p: 2
468.36563779 85.31338559 23.08913156
0.15432897 0.53532814 0.44463454
28.03263958 6.51418258 2.11861435
-0.09996723 0.39951283 0.7001154
1.74310323 0.48632138 0.19034289
-0.21962037 0.22559543 0.90039843
28.03263958 6.51418258 2.11861435
0.15591628 0.60768372 0.39195739
1.74310323 0.48632138 0.19034289
0.01058760 0.59516701 0.46200101
CL STO3G
s: 3 p: 2
601.34561358 109.53585418 29.64467686
0.15432897 0.53532814 0.44463454
38.96041889 9.05356348 2.94449983
-0.09996723 0.39951283 0.7001154
2.12938650 0.59409343 0.23252414
-0.21962037 0.22559543 0.90039843
38.96041889 9.05356348 2.94449983
0.15591628 0.60768372 0.39195739
2.12938650 0.59409343 0.23252414
0.01058760 0.59516701 0.46200101
:
:*******************************
: 3-21G
:*******************************
:-------------------------------------
H 3-21G
s: 2
scale_s1=1.1
s1: 4.5018 0.681444
0.156285 0.904691
scale_s2=1.1
s2: 0.151398
:-----------------------------
HE 3-21G
s:2
s1: 11.2617 1.65236
0.17523 0.893483
s2: 0.316523
:-------------------------------------
LI 3-21G
s: 3 p: 2
s1: 36.8382 5.48172 1.11327
0.0696686 0.381346 0.681702
s2: 0.540205 0.102255
-0.263127 1.14339
s3: 0.0285645
p1: 0.540205 0.102255
0.161546 0.915663
p2: 0.0285645
:-------------------------------------
BE 3-21G
s: 3 p: 2
s1: 71.8876 10.7289 2.22205
0.0644263 0.366096 0.695934
s2: 1.29548 0.268881
-0.421064 1.22407
s3: 0.0773501
p1: 1.29548 0.268881
0.205132 0.882528
p2: 0.0773501
:-------------------------------------
B 3-21G
s: 3 p: 2
s1: 116.434 17.4314 3.68016
0.0629605 0.363304 0.697255
s2: 2.28187 0.465248
-0.368662 1.19944
s3: 0.124328
p1: 2.28187 0.465248
0.231152 0.866764
p2: 0.124328
:------------------------------------
C 3-21G
s: 3 p: 2
s1: 172.256 25.9109 5.53335
0.0617669 0.358794 0.700713
s2: 3.66498 0.770545
-0.395897 1.21584
s3: 0.195857
p1: 3.66498 0.770545
0.236460 0.860619
p2: 0.195857
:-----------------------------------
N 3-21G
s: 3 p: 2
s1: 242.766 36.4851 7.81449
0.0598657 0.352955 0.706513
s2: 5.42522 1.14915
-0.413301 1.22442
s3: 0.283205
p1: 5.42522 1.14915
0.237972 0.858953
p2: 0.283205
:------------------------------------
O 3-21G
s: 3 p: 2
s1: 322.037 48.4308 10.4206
0.0592394 0.3515 0.707658
s2: 7.40294 1.5762
-0.404453 1.22156
s3: 0.373684
p1: 7.40294 1.5762
0.244586 0.853955
p2: 0.373684
:------------------------------------
F 3-21G
s: 3 p: 2
s1: 413.801 62.2446 13.434
0.0585483 0.349308 0.709632
s2: 9.77759 2.08617
-0.407327 1.22314
s3: 0.482383
p1: 9.77759 2.08617
0.24668 0.852321
p2: 0.482383
:------------------------------------
NE 3-21G
s: 3 p: 2
s1: 515.724 77.6538 16.8136
0.058143 0.347951 0.710714
s2: 12.483 2.66451
-0.409922 1.22431
s3: 0.60625
p1: 12.483 2.66451
0.24746 0.851743
p2: 0.60625
:------------------------------------
NA 3-21G
s: 4 p: 3
s1: 547.613 82.0678 17.6917
0.0674911 0.393505 0.665605
s2: 17.5407 3.79398 0.906441
-0.111937 0.254654 0.844417
s3: 0.501824 0.0609458
-0.21966 1.08912
s4: 0.0244349
p1: 17.5407 3.79398 0.906441
0.128233 0.471533 0.604273
p2: 0.501824 0.0609458
0.00906649 0.997202
p3: 0.0244349
:------------------------------------
MG 3-21G
s: 4 p: 3
s1: 652.841 98.3805 21.2996
0.0675982 0.391778 0.666661
s2: 23.3727 5.19953 1.31508
-0.110246 0.184119 0.896399
s3: 0.611349 0.141841
-0.361101 1.21505
s4: 0.0464011
p1: 23.3727 5.19953 1.31508
0.121014 0.462810 0.606907
p2: 0.611349 0.141841
0.0242633 0.986673
p3: 0.0464011
:------------------------------------
AL 3-21G
s: 4 p: 3
s1: 775.737 116.952 25.3326
0.0668347 0.389061 0.669468
s2: 29.4796 6.63314 1.72675
-0.107902 0.146245 0.92373
s3: 0.94616 0.202506
-0.320327 1.18412
s4: 0.0639088
p1: 29.4796 6.63314 1.72675
0.117574 0.461174 0.605535
p2: 0.94616 0.202506
0.0519383 0.97266
p3: 0.0639088
:------------------------------------
SI 3-21G
s: 4 p: 3
s1: 910.655 137.336 29.7601
0.0660823 0.386229 0.67238
s2: 36.6716 8.31729 2.21645
-0.104511 0.10741 0.951446
s3: 1.07913 0.302422
-0.376108 1.25165
s4: 0.0933392
p1: 36.6716 8.31729 2.21645
0.113355 0.457578 0.607427
p2: 1.07913 0.302422
0.067103 0.956883
p3: 0.0933392
:------------------------------------
P 3-21G
s: 4 p: 3
s1: 1054.9 159.195 34.5304
0.0655407 0.384036 0.674541
s2: 44.2866 10.1019 2.73997
-0.10213 0.0815922 0.969788
s3: 1.21865 0.395546
-0.371495 1.27099
s4: 0.122811
p1: 44.2866 10.1019 2.73997
0.110851 0.456495 0.606936
p2: 1.21865 0.395546
0.0915823 0.934924
p3: 0.122811
:------------------------------------
S 3-21G
s: 4 p: 3
s1: 1210.62 182.747 39.6673
0.0650071 0.38204 0.676545
s2: 52.2236 11.9629 3.28911
-0.10031 0.0650877 0.981455
s3: 1.22384 0.457303
-0.286089 1.22806
s4: 0.142269
p1: 52.2236 11.9629 3.28911
0.109646 0.457649 0.604261
p2: 1.22384 0.457303
0.164777 0.870855
p3: 0.142269
:-------------------------------------
CL 3-21G
s: 4 p: 3
s1: 1376.4 207.857 45.1554
0.0645827 0.380363 0.67819
s2: 60.8014 13.9765 3.8871
-0.0987639 0.0511338 0.991337
s3: 1.35299 0.526955
-0.222401 1.18252
s4: 0.166714
p1: 60.8014 13.9765 3.8871
0.108598 0.458682 0.601962
p2: 1.35299 0.526955
0.219216 0.822321
p3: 0.166714
:-------------------------------------
AR 3-21G
s: 4 p: 3
s1: 1553.71 234.678 51.0121
0.0641707 0.378797 0.679752
s2: 70.0453 16.1473 4.53492
-0.0974661 0.0390569 0.999916
s3: 1.54209 0.607267
-0.176866 1.1469
s4: 0.195373
p1: 70.0453 16.1473 4.53492
0.107619 0.459576 0.600041
p2: 1.54209 0.607267
0.255687 0.789842
p3: 0.195373
:------------------------------------
:*******************************
: 3-21G*
:*******************************
:-------------------------------------
H 3-21G*
s: 2
scale_s1=1.1
s1: 4.5018 0.681444
0.156285 0.904691
scale_s2=1.1
s2: 0.151398
:-----------------------------
HE 3-21G*
s:2
s1: 11.2617 1.65236
0.17523 0.893483
s2: 0.316523
:-------------------------------------
LI 3-21G*
s: 3 p: 2 d: 1
s1: 36.8382 5.48172 1.11327
0.0696686 0.381346 0.681702
s2: 0.540205 0.102255
-0.263127 1.14339
s3: 0.0285645
p1: 0.540205 0.102255
0.161546 0.915663
p2: 0.0285645
d: 1.0
:-------------------------------------
BE 3-21G*
s: 3 p: 2 d: 1
s1: 71.8876 10.7289 2.22205
0.0644263 0.366096 0.695934
s2: 1.29548 0.268881
-0.421064 1.22407
s3: 0.0773501
p1: 1.29548 0.268881
0.205132 0.882528
p2: 0.0773501
d: 1.0
:-------------------------------------
B 3-21G*
s: 3 p: 2 d: 1
s1: 116.434 17.4314 3.68016
0.0629605 0.363304 0.697255
s2: 2.28187 0.465248
-0.368662 1.19944
s3: 0.124328
p1: 2.28187 0.465248
0.231152 0.866764
p2: 0.124328
d: 1.0
:------------------------------------
C 3-21G*
s: 3 p: 2 d: 1
s1: 172.256 25.9109 5.53335
0.0617669 0.358794 0.700713
s2: 3.66498 0.770545
-0.395897 1.21584
s3: 0.195857
p1: 3.66498 0.770545
0.236460 0.860619
p2: 0.195857
d: 1.0
:-----------------------------------
N 3-21G*
s: 3 p: 2 d: 1
s1: 242.766 36.4851 7.81449
0.0598657 0.352955 0.706513
s2: 5.42522 1.14915
-0.413301 1.22442
s3: 0.283205
p1: 5.42522 1.14915
0.237972 0.858953
p2: 0.283205
d: 1.0
:------------------------------------
O 3-21G*
s: 3 p: 2 d: 1
s1: 322.037 48.4308 10.4206
0.0592394 0.3515 0.707658
s2: 7.40294 1.5762
-0.404453 1.22156
s3: 0.373684
p1: 7.40294 1.5762
0.244586 0.853955
p2: 0.373684
d: 1.0
:------------------------------------
F 3-21G*
s: 3 p: 2 d: 1
s1: 413.801 62.2446 13.434
0.0585483 0.349308 0.709632
s2: 9.77759 2.08617
-0.407327 1.22314
s3: 0.482383
p1: 9.77759 2.08617
0.24668 0.852321
p2: 0.482383
d: 1.0
:------------------------------------
NE 3-21G*
s: 3 p: 2 d: 1
s1: 515.724 77.6538 16.8136
0.058143 0.347951 0.710714
s2: 12.483 2.66451
-0.409922 1.22431
s3: 0.60625
p1: 12.483 2.66451
0.24746 0.851743
p2: 0.60625
d: 1.0
:------------------------------------
NA 3-21G*
s: 4 p: 3 d: 1
s1: 547.613 82.0678 17.6917
0.0674911 0.393505 0.665605
s2: 17.5407 3.79398 0.906441
-0.111937 0.254654 0.844417
s3: 0.501824 0.0609458
-0.21966 1.08912
s4: 0.0244349
p1: 17.5407 3.79398 0.906441
0.128233 0.471533 0.604273
p2: 0.501824 0.0609458
0.00906649 0.997202
p3: 0.0244349
d: 0.175
:------------------------------------
MG 3-21G*
s: 4 p: 3 d: 1
s1: 652.841 98.3805 21.2996
0.0675982 0.391778 0.666661
s2: 23.3727 5.19953 1.31508
-0.110246 0.184119 0.896399
s3: 0.611349 0.141841
-0.361101 1.21505
s4: 0.0464011
p1: 23.3727 5.19953 1.31508
0.121014 0.462810 0.606907
p2: 0.611349 0.141841
0.0242633 0.986673
p3: 0.0464011
d: 0.175
:------------------------------------
AL 3-21G*
s: 4 p: 3 d: 1
s1: 775.737 116.952 25.3326
0.0668347 0.389061 0.669468
s2: 29.4796 6.63314 1.72675
-0.107902 0.146245 0.92373
s3: 0.94616 0.202506
-0.320327 1.18412
s4: 0.0639088
p1: 29.4796 6.63314 1.72675
0.117574 0.461174 0.605535
p2: 0.94616 0.202506
0.0519383 0.97266
p3: 0.0639088
d: 0.325
:------------------------------------
SI 3-21G*
s: 4 p: 3 d: 1
s1: 910.655 137.336 29.7601
0.0660823 0.386229 0.67238
s2: 36.6716 8.31729 2.21645
-0.104511 0.10741 0.951446
s3: 1.07913 0.302422
-0.376108 1.25165
s4: 0.0933392
p1: 36.6716 8.31729 2.21645
0.113355 0.457578 0.607427
p2: 1.07913 0.302422
0.067103 0.956883
p3: 0.0933392
d: 0.45
:------------------------------------
P 3-21G*
s: 4 p: 3 d: 1
s1: 1054.9 159.195 34.5304
0.0655407 0.384036 0.674541
s2: 44.2866 10.1019 2.73997
-0.10213 0.0815922 0.969788
s3: 1.21865 0.395546
-0.371495 1.27099
s4: 0.122811
p1: 44.2866 10.1019 2.73997
0.110851 0.456495 0.606936
p2: 1.21865 0.395546
0.0915823 0.934924
p3: 0.122811
d: 0.55
:------------------------------------
S 3-21G*
s: 4 p: 3 d: 1
s1: 1210.62 182.747 39.6673
0.0650071 0.38204 0.676545
s2: 52.2236 11.9629 3.28911
-0.10031 0.0650877 0.981455
s3: 1.22384 0.457303
-0.286089 1.22806
s4: 0.142269
p1: 52.2236 11.9629 3.28911
0.109646 0.457649 0.604261
p2: 1.22384 0.457303
0.164777 0.870855
p3: 0.142269
d: 0.65
:-------------------------------------
CL 3-21G*
s: 4 p: 3 d: 1
s1: 1376.4 207.857 45.1554
0.0645827 0.380363 0.67819
s2: 60.8014 13.9765 3.8871
-0.0987639 0.0511338 0.991337
s3: 1.35299 0.526955
-0.222401 1.18252
s4: 0.166714
p1: 60.8014 13.9765 3.8871
0.108598 0.458682 0.601962
p2: 1.35299 0.526955
0.219216 0.822321
p3: 0.166714
d: 0.75
:-------------------------------------
AR 3-21G*
s: 4 p: 3 d: 1
s1: 1553.71 234.678 51.0121
0.0641707 0.378797 0.679752
s2: 70.0453 16.1473 4.53492
-0.0974661 0.0390569 0.999916
s3: 1.54209 0.607267
-0.176866 1.1469
s4: 0.195373
p1: 70.0453 16.1473 4.53492
0.107619 0.459576 0.600041
p2: 1.54209 0.607267
0.255687 0.789842
p3: 0.195373
d: 0.85
:------------------------------------
:*******************************
: 3-21G**
:*******************************
:-------------------------------------
H 3-21G**
s: 2 p: 1
scale_s1=1.1
s1: 4.5018 0.681444
0.156285 0.904691
scale_s2=1.1
s2: 0.151398
p1: 1.1
:-----------------------------
HE 3-21G**
s:2 p: 1
s1: 11.2617 1.65236
0.17523 0.893483
s2: 0.316523
p1: 1.1
:-------------------------------------
LI 3-21G**
s: 3 p: 2 d: 1
s1: 36.8382 5.48172 1.11327
0.0696686 0.381346 0.681702
s2: 0.540205 0.102255
-0.263127 1.14339
s3: 0.0285645
p1: 0.540205 0.102255
0.161546 0.915663
p2: 0.0285645
d: 1.0
:-------------------------------------
BE 3-21G**
s: 3 p: 2 d: 1
s1: 71.8876 10.7289 2.22205
0.0644263 0.366096 0.695934
s2: 1.29548 0.268881
-0.421064 1.22407
s3: 0.0773501
p1: 1.29548 0.268881
0.205132 0.882528
p2: 0.0773501
d: 1.0
:-------------------------------------
B 3-21G**
s: 3 p: 2 d: 1
s1: 116.434 17.4314 3.68016
0.0629605 0.363304 0.697255
s2: 2.28187 0.465248
-0.368662 1.19944
s3: 0.124328
p1: 2.28187 0.465248
0.231152 0.866764
p2: 0.124328
d: 1.0
:------------------------------------
C 3-21G**
s: 3 p: 2 d: 1
s1: 172.256 25.9109 5.53335
0.0617669 0.358794 0.700713
s2: 3.66498 0.770545
-0.395897 1.21584
s3: 0.195857
p1: 3.66498 0.770545
0.236460 0.860619
p2: 0.195857
d: 1.0
:-----------------------------------
N 3-21G**
s: 3 p: 2 d: 1
s1: 242.766 36.4851 7.81449
0.0598657 0.352955 0.706513
s2: 5.42522 1.14915
-0.413301 1.22442
s3: 0.283205
p1: 5.42522 1.14915
0.237972 0.858953
p2: 0.283205
d: 1.0
:------------------------------------
O 3-21G**
s: 3 p: 2 d: 1
s1: 322.037 48.4308 10.4206
0.0592394 0.3515 0.707658
s2: 7.40294 1.5762
-0.404453 1.22156
s3: 0.373684
p1: 7.40294 1.5762
0.244586 0.853955
p2: 0.373684
d: 1.0
:------------------------------------
F 3-21G**
s: 3 p: 2 d: 1
s1: 413.801 62.2446 13.434
0.0585483 0.349308 0.709632
s2: 9.77759 2.08617
-0.407327 1.22314
s3: 0.482383
p1: 9.77759 2.08617
0.24668 0.852321
p2: 0.482383
d: 1.0
:------------------------------------
NE 3-21G**
s: 3 p: 2 d: 1
s1: 515.724 77.6538 16.8136
0.058143 0.347951 0.710714
s2: 12.483 2.66451
-0.409922 1.22431
s3: 0.60625
p1: 12.483 2.66451
0.24746 0.851743
p2: 0.60625
d: 1.0
:------------------------------------
NA 3-21G**
s: 4 p: 3 d: 1
s1: 547.613 82.0678 17.6917
0.0674911 0.393505 0.665605
s2: 17.5407 3.79398 0.906441
-0.111937 0.254654 0.844417
s3: 0.501824 0.0609458
-0.21966 1.08912
s4: 0.0244349
p1: 17.5407 3.79398 0.906441
0.128233 0.471533 0.604273
p2: 0.501824 0.0609458
0.00906649 0.997202
p3: 0.0244349
d: 0.175
:------------------------------------
MG 3-21G**
s: 4 p: 3 d: 1
s1: 652.841 98.3805 21.2996
0.0675982 0.391778 0.666661
s2: 23.3727 5.19953 1.31508
-0.110246 0.184119 0.896399
s3: 0.611349 0.141841
-0.361101 1.21505
s4: 0.0464011
p1: 23.3727 5.19953 1.31508
0.121014 0.462810 0.606907
p2: 0.611349 0.141841
0.0242633 0.986673
p3: 0.0464011
d: 0.175
:------------------------------------
AL 3-21G**
s: 4 p: 3 d: 1
s1: 775.737 116.952 25.3326
0.0668347 0.389061 0.669468
s2: 29.4796 6.63314 1.72675
-0.107902 0.146245 0.92373
s3: 0.94616 0.202506
-0.320327 1.18412
s4: 0.0639088
p1: 29.4796 6.63314 1.72675
0.117574 0.461174 0.605535
p2: 0.94616 0.202506
0.0519383 0.97266
p3: 0.0639088
d: 0.325
:------------------------------------
SI 3-21G**
s: 4 p: 3 d: 1
s1: 910.655 137.336 29.7601
0.0660823 0.386229 0.67238
s2: 36.6716 8.31729 2.21645
-0.104511 0.10741 0.951446
s3: 1.07913 0.302422
-0.376108 1.25165
s4: 0.0933392
p1: 36.6716 8.31729 2.21645
0.113355 0.457578 0.607427
p2: 1.07913 0.302422
0.067103 0.956883
p3: 0.0933392
d: 0.45
:------------------------------------
P 3-21G**
s: 4 p: 3 d: 1
s1: 1054.9 159.195 34.5304
0.0655407 0.384036 0.674541
s2: 44.2866 10.1019 2.73997
-0.10213 0.0815922 0.969788
s3: 1.21865 0.395546
-0.371495 1.27099
s4: 0.122811
p1: 44.2866 10.1019 2.73997
0.110851 0.456495 0.606936
p2: 1.21865 0.395546
0.0915823 0.934924
p3: 0.122811
d: 0.55
:------------------------------------
S 3-21G**
s: 4 p: 3 d: 1
s1: 1210.62 182.747 39.6673
0.0650071 0.38204 0.676545
s2: 52.2236 11.9629 3.28911
-0.10031 0.0650877 0.981455
s3: 1.22384 0.457303
-0.286089 1.22806
s4: 0.142269
p1: 52.2236 11.9629 3.28911
0.109646 0.457649 0.604261
p2: 1.22384 0.457303
0.164777 0.870855
p3: 0.142269
d: 0.65
:-------------------------------------
CL 3-21G**
s: 4 p: 3 d: 1
s1: 1376.4 207.857 45.1554
0.0645827 0.380363 0.67819
s2: 60.8014 13.9765 3.8871
-0.0987639 0.0511338 0.991337
s3: 1.35299 0.526955
-0.222401 1.18252
s4: 0.166714
p1: 60.8014 13.9765 3.8871
0.108598 0.458682 0.601962
p2: 1.35299 0.526955
0.219216 0.822321
p3: 0.166714
d: 0.75
:-------------------------------------
AR 3-21G**
s: 4 p: 3 d: 1
s1: 1553.71 234.678 51.0121
0.0641707 0.378797 0.679752
s2: 70.0453 16.1473 4.53492
-0.0974661 0.0390569 0.999916
s3: 1.54209 0.607267
-0.176866 1.1469
s4: 0.195373
p1: 70.0453 16.1473 4.53492
0.107619 0.459576 0.600041
p2: 1.54209 0.607267
0.255687 0.789842
p3: 0.195373
d: 0.85
:------------------------------------
:*****************************
: 4-31G*
:*****************************
H 4-31G*
s: 2 p: 0
scale_s1=1.2
s1: 13.007734 1.96207942 0.444528953
0.03349460434 0.2347269535 0.8137573262
scale_s2=1.2
s2: 0.121949156
:--------------------------------------------------
H 4-31G**
s: 2 p: 1
scale_s1=1.2
s1: 13.007734 1.96207942 0.444528953
0.03349460434 0.2347269535 0.8137573262
scale_s2=1.2
s2: 0.121949156
p1: 1.1
:--------------------------------------------------
HE 4-31G
s: 2
s1: 38.421634 5.77803 1.241774
0.023766 0.154679 0.46963
s2: 0.297964
:-------------------------------------
B 4-31G*
s: 3 p: 2 d: 1
s1: 330.752852 49.843865 11.1170535 2.92272431
0.0179941796 0.1246937 0.434335375 0.560979374
scale_s2=1.03
s2: 5.35513679 1.37091582 0.403787893
-0.130387078 -0.25143439 1.2051292
s3: 0.114970642
scale_p1=1.03
p1: 5.35513679 1.37091582 0.403787893
0.0637429225 0.276133053 0.777386596
scale_p2=1.12
p2: 0.114970642
d1: 0.6
:-----------------------------------------------------
C 4-31G*
s: 3 p: 2 d: 1
s1: 486.966928 73.3710942 16.4134579 4.34498356
0.0177258229 0.123477867 0.4338754 0.561504197
s2: 8.67352531 2.09661926 0.604651329
-0.121383749 -0.227338498 1.18517392
scale_s3=1.04
s3: 0.169709532
p1: 8.67352531 2.09661926 0.604651329
0.0635453841 0.298267757 0.762103228
scale_p2=1.04
p2: 0.169709532
d1: 0.8
:-------------------------------------------------------
N 4-31G*
s: 3 p: 2 d: 1
s1: 671.279503 1.01201662 22.6999659 6.040609
0.0175982511 0.122846241 0.433782141 0.561418217
scale_s2=0.99
s2: 1.264524 2.98171904 0.849431769
-0.117489299 -0.213994016 1.17450211
scale_s3=0.98
s3: 0.235281313
scale_p1=0.99
p1: 1.264524 2.98171904 0.849431769
0.0640203443 0.311202555 0.752748239
scale_p2=0.98
p2: 0.235281313
d1: 0.8
:------------------------------------------------------------------
O 4-31G*
s: 3 p: 2 d: 1
s1: 883.27286 133.12928 29.9064079 7.97867716
0.017550628 0.122829223 0.434883584 0.560010804
scale_s2=0.99
s2: 16.5232595 3.85683708 1.09272888
-0.113401003 -0.177286466 1.15040793
scale_s3=0.98
s3: 0.295585007
scale_p1=0.99
p1: 16.5232595 3.85683708 1.09272888
0.0685452747 0.331225435 0.734607878
scale_p2=0.98
p2: 0.295585007
d1: 0.8
:------------------------------------------------------------------
F 4-31G*
s: 3 p: 2 d: 1
s1: 1126.16269 169.743157 38.1815112 10.2120359
0.0174757609 0.122523089 0.434998502 0.559812167
s2: 21.4953667 4.98977757 1.40357386
-0.111057079 -0.168322101 1.14362555
s3: 0.373031835
p1: 21.4953667 4.98977757 1.40357386
0.0698887508 0.33938751 0.727958981
p2: 0.373031835
d1: 0.8
:-------------------------------------------------------------------
NE 4-31G*
s: 3 p: 2 d: 1
s1: 1397.93208 210.769781 47.4672569 12.7226263
0.0174238054 0.122272745 0.435014232 0.559714642
s2: 27.2130332 6.29413435 1.76005125
-0.109609439 -0.16412489 1.14015159
s3: 0.461866992
p1: 27.2130332 6.29413435 1.76005125
0.704403067 0.343993047 0.72451496
p2: 0.461866992
d1: 0.8
:-------------------------------------------------------------
:*****************************
: 6-311G
:*****************************
H 6-311G
s: 3 p: 0
s1: 33.865 5.09479 1.15879
0.0254938 0.190373 0.852161
s2: 0.32584
s3: 0.102741
:p1: 0.75
:--------------------------------------
HE 6-311G
s: 3 p: 0
s1: 98.1243 14.7689 3.31883
0.0287452 0.208061 0.837635
s2: 0.874047
s3: 0.244564
:p1: 0.75
:-------------------------------------
LI 6-311G
s: 4 p: 3
s1: 900.46 134.433 30.4365 8.62639 2.48332 0.303179
0.00228704 0.017635 0.0873434 0.280977 0.658741 0.118712
s2: 4.8689 0.856924 0.243227
0.0933293 0.943045 -0.00279827
s3: 0.063507
s4: 0.0243683
p1: 4.8689 0.856924 0.243227
0.0327661 0.159792 0.885667
p2: 0.063507
p3: 0.0243683
:---------------------------------------------------------------------
BE 6-311G
s: 4 p: 3
s1: 1682.8 251.715 57.4116 16.5171 4.85364 0.626863
0.00228574 0.0175938 0.0863315 0.281835 0.640594 0.144467
s2: 8.30938 1.74075 0.485816
0.108621 0.927301 -0.00297169
s3: 0.163613
s4: 0.0567285
p1: 8.30938 1.74075 0.485816
0.0361344 0.216958 0.841839
p2: 0.163613
p3: 0.0567285
:---------------------------------------------------------------------
B 6-311G
s: 4 p: 3
s1: 2858.89 428.14 97.5282 27.9693 8.21577 1.11278
0.00215375 0.0165823 0.082187 0.276618 0.629316 0.17377
s2: 13.2415 3.00166 0.912856
0.117443 0.918002 -0.00265105
s3: 0.315454
s4: 0.0988563
p1: 13.2415 3.00166 0.912856
0.04181 0.236575 0.816214
p2: 0.315454
p3: 0.0988563
:-----------------------------------------------------------------
C 6-311G
s: 4 p: 3
s1: 4563.24 682.024 154.973 44.4553 13.029 1.82773
0.00196665 0.0152306 0.0761269 0.260801 0.616462 0.221
s2: 20.9642 4.80331 1.45933
0.11466 0.919999 -0.00303068
s3: 0.483456
s4: 0.145585
p1: 20.9642 4.80331 1.45933
0.0402487 0.237594 0.815854
p2: 0.483456
p3: 0.145585
:-------------------------------------------------------------------
N 6-311G
s: 4 p: 3
s1: 6293.48 949.044 218.776 63.6916 18.8282 2.72023
0.00196979 0.0149613 0.0735006 0.248937 0.60246 0.256202
s2: 30.6331 7.02614 2.11205
0.111906 0.921666 -0.00256919
s3: 0.684009
s4: 0.200878
p1: 30.6331 7.02614 2.11205
0.0383119 0.237403 0.817592
p2: 0.684009
p3: 0.200878
:--------------------------------------------------------------------
O 6-311G
s: 4 p: 3
s1: 8588.5 1297.23 299.296 87.3771 25.6789 3.74004
0.00189515 0.0143859 0.070732 0.240001 0.594797 0.280802
s2: 42.1175 9.62837 2.85332
0.113889 0.920811 -0.00327447
s3: 0.905661
s4: 0.255611
p1: 42.1175 9.62837 2.85332
0.0365114 0.237153 0.819702
p2: 0.905661
p3: 0.255611
:--------------------------------------------------------------------
F 6-311G
s: 4 p: 3
s1: 11427.1 1722.35 395.746 115.139 33.6026 4.91901
0.00180093 0.0137419 0.0681334 0.233325 0.589086 0.299505
s2: 55.4441 12.6323 3.71756
0.114536 0.920512 -0.00337804
s3: 1.16545
s4: 0.321892
p1: 55.4441 12.6323 3.71756
0.0354609 0.237451 0.820458
p2: 1.16545
p3: 0.321892
:---------------------------------------------------------------------
NE 6-311G
s: 4 p: 3
s1: 13995.7 2117.1 490.425 143.833 41.9265 6.15684
0.00183276 0.0138827 0.0680687 0.231328 0.58589 0.305883
s2: 69.1211 15.835 4.67326
0.119149 0.917375 -0.00405839
s3: 1.45756
s4: 0.397057
p1: 69.1211 15.835 4.67326
0.0356574 0.239477 0.818461
p2: 1.45756
p3: 0.397057
:-----------------------------------------------------------------
NA 6-311G
s: 6 p: 5
s1: 36166.4 5372.58 1213.21 339.623 109.553 38.7773
1.032E-3 8.071E-3 4.2129E-2 0.169789 0.514621 0.379817
s2: 38.7773 14.5759 5.26993
0.374762 0.575769 0.112933
s3: 1.82777
s4: 0.619948
s5: 5.724E-2
s6: 2.4048E-2
p1: 144.645 33.9074 10.6285 3.82389
1.1485E-2 8.2383E-2 0.319658 0.701295
p2: 1.44429 0.552621
0.638506 0.425365
p3: 0.18872
p4: 4.6501E-2
p5: 1.6285E-2
:-----------------------------
MG 6-311G
s: 6 p: 5
s1: 43866.5 6605.37 1513.26 432.317 142.149 51.3983
9.18E-4 7.047E-3 3.5941E-2 0.141461 0.426764 0.497975
s2: 51.3983 19.9196 8.02474
0.251355 0.618671 0.188417
s3: 2.50817
s4: 0.871531
s5: 0.108188
s6: 4.013E-2
p1: 193.854 45.442 14.1864 5.05751
1.0188E-2 7.536E-2 0.307419 0.717575
p2: 1.88861 0.722652
0.667339 0.394649
p3: 0.236417
p4: 9.3358E-2
p5: 3.4809E-2
:-----------------------------
AL 6-311G
s: 6 p: 5
s1: 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.0055
8.39E-4 6.527E-3 3.3666E-2 0.132902 0.401266 0.531338
s2: 64.0055 25.292507 10.53491
0.202305 0.62479 0.227439
s3: 3.206711
s4: 1.152555
s5: 0.176678
s6: 6.5237E-2
p1: 259.28362 61.07687 19.303237 7.010882
9.448E-3 7.0974E-2 0.295636 0.728219
p2: 2.673865 1.036596
0.644467 0.417413
p3: 0.316819
p4: 0.114257
p5: 4.1397E-2
:-----------------------------
SI 6-311G
s: 6 p: 5
s1: 69379.23 10354.94 2333.8796 657.14295 214.30113 77.629168
7.57E-4 5.932E-3 3.1088E-2 0.124967 0.386897 0.554888
s2: 77.629168 30.630807 12.801295
0.177881 0.627765 0.247623
s3: 3.926866
s4: 1.452343
s5: 0.256234
s6: 9.4279E-2
p1: 335.48319 78.900366 24.98815 9.219711
8.866E-3 6.8299E-2 0.290958 0.732117
p2: 3.62114 1.45131
0.619879 0.439148
p3: 0.504977
p4: 0.186317
p5: 6.5432E-2
:-----------------------------
P 6-311G
s: 6 p: 5
s1: 77492.4 11605.8 2645.96 754.976 248.755 91.1565
7.81E-4 6.068E-3 3.116E-2 0.123431 0.378209 0.563262
s2: 91.1565 36.2257 15.2113
0.160255 0.627647 0.263849
s3: 4.79417
s4: 1.80793
s5: 0.356816
s6: 0.114783
p1: 384.843 90.5521 29.1339 10.8862
9.206E-3 6.9874E-2 0.29247 0.728103
p2: 4.35259 1.77706
0.628349 0.428044
p3: 0.697005
p4: 0.253532
p5: 6.8493E-2
:-----------------------------
S 6-311G
s: 6 p: 5
s1: 93413.4 13961.7 3169.91 902.456 297.158 108.702
7.43E-4 5.793E-3 2.9954E-2 0.119028 0.368432 0.577299
s2: 108.702 43.1553 18.1079
0.143186 0.624465 0.283366
s3: 5.56009
s4: 2.13183
s5: 0.420403
s6: 0.136045
p1: 495.04 117.221 37.7749 14.0584
8.309E-3 6.4024E-2 0.277614 0.745076
p2: 5.56574 2.26297
0.613712 0.443818
p3: 0.807994
p4: 0.27746
p5: 7.7141E-2
:-----------------------------
CL 6-311G
s: 6 p: 5
s1: 105819. 15872. 3619.65 1030.8 339.908 124.538
7.38E-4 5.718E-3 2.9495E-2 0.117286 0.362949 0.584149
s2: 124.538 49.5135 20.8056
0.134177 0.62425 0.291756
s3: 6.58346
s4: 2.56468
s5: 0.559763
s6: 0.183273
p1: 589.776 139.849 45.1413 16.8733 6.7411
2.391E-3 1.8504E-2 8.1377E-2 0.221552 0.772569
p2: 6.7411 2.77152
-1.572244 0.992389
p3: 1.02387
p4: 0.381368
p5: 0.109437
:-----------------------------
AR 6-311G
s: 6 p: 5
s1: 118022.38 17683.541 4027.7657 1145.3977 377.16375 138.15969
7.47E-4 5.79E-3 2.9919E-2 0.119206 0.369028 0.576459
s2: 138.15969 54.989117 23.170667
0.143927 0.622938 0.283964
s3: 7.37786
s4: 2.923688
s5: 0.650405
s6: 0.232825
p1: 663.06201 157.09281 50.2311 18.635345 7.446537
3.082E-3 2.4165E-2 0.108223 0.294192 0.687862
p2: 7.446537 3.095698
-1.214482 1.63237
p3: 1.106463
p4: 0.415601
p5: 0.145449
: end 6311 (ilc)
:*****************************
: 6-311G*
:*****************************
H 6-311G*
s: 3 p: 0
s1: 33.865 5.09479 1.15879
0.0254938 0.190373 0.852161
s2: 0.32584
s3: 0.102741
:p1: 0.75
:--------------------------------------
HE 6-311G*
s: 3 p: 0
s1: 98.1243 14.7689 3.31883
0.0287452 0.208061 0.837635
s2: 0.874047
s3: 0.244564
:p1: 0.75
:-------------------------------------
LI 6-311G*
s: 4 p: 3 d: 1
s1: 900.46 134.433 30.4365 8.62639 2.48332 0.303179
0.00228704 0.017635 0.0873434 0.280977 0.658741 0.118712
s2: 4.8689 0.856924 0.243227
0.0933293 0.943045 -0.00279827
s3: 0.063507
s4: 0.0243683
p1: 4.8689 0.856924 0.243227
0.0327661 0.159792 0.885667
p2: 0.063507
p3: 0.0243683
dp: 0.2
:---------------------------------------------------------------------
BE 6-311G*
s: 4 p: 3 d: 1
s1: 1682.8 251.715 57.4116 16.5171 4.85364 0.626863
0.00228574 0.0175938 0.0863315 0.281835 0.640594 0.144467
s2: 8.30938 1.74075 0.485816
0.108621 0.927301 -0.00297169
s3: 0.163613
s4: 0.0567285
p1: 8.30938 1.74075 0.485816
0.0361344 0.216958 0.841839
p2: 0.163613
p3: 0.0567285
dp: 0.255
:---------------------------------------------------------------------
B 6-311G*
s: 4 p: 3 d: 1
s1: 2858.89 428.14 97.5282 27.9693 8.21577 1.11278
0.00215375 0.0165823 0.082187 0.276618 0.629316 0.17377
s2: 13.2415 3.00166 0.912856
0.117443 0.918002 -0.00265105
s3: 0.315454
s4: 0.0988563
p1: 13.2415 3.00166 0.912856
0.04181 0.236575 0.816214
p2: 0.315454
p3: 0.0988563
dp: 0.401
:-----------------------------------------------------------------
C 6-311G*
s: 4 p: 3 d: 1
s1: 4563.24 682.024 154.973 44.4553 13.029 1.82773
0.00196665 0.0152306 0.0761269 0.260801 0.616462 0.221
s2: 20.9642 4.80331 1.45933
0.11466 0.919999 -0.00303068
s3: 0.483456
s4: 0.145585
p1: 20.9642 4.80331 1.45933
0.0402487 0.237594 0.815854
p2: 0.483456
p3: 0.145585
d: 0.626
:-------------------------------------------------------------------
N 6-311G*
s: 4 p: 3 d: 1
s1: 6293.48 949.044 218.776 63.6916 18.8282 2.72023
0.00196979 0.0149613 0.0735006 0.248937 0.60246 0.256202
s2: 30.6331 7.02614 2.11205
0.111906 0.921666 -0.00256919
s3: 0.684009
s4: 0.200878
p1: 30.6331 7.02614 2.11205
0.0383119 0.237403 0.817592
p2: 0.684009
p3: 0.200878
dp: 0.913
:--------------------------------------------------------------------
O 6-311G*
s: 4 p: 3 d: 1
s1: 8588.5 1297.23 299.296 87.3771 25.6789 3.74004
0.00189515 0.0143859 0.070732 0.240001 0.594797 0.280802
s2: 42.1175 9.62837 2.85332
0.113889 0.920811 -0.00327447
s3: 0.905661
s4: 0.255611
p1: 42.1175 9.62837 2.85332
0.0365114 0.237153 0.819702
p2: 0.905661
p3: 0.255611
dp: 1.292
:--------------------------------------------------------------------
F 6-311G*
s: 4 p: 3 d: 1
s1: 11427.1 1722.35 395.746 115.139 33.6026 4.91901
0.00180093 0.0137419 0.0681334 0.233325 0.589086 0.299505
s2: 55.4441 12.6323 3.71756
0.114536 0.920512 -0.00337804
s3: 1.16545
s4: 0.321892
p1: 55.4441 12.6323 3.71756
0.0354609 0.237451 0.820458
p2: 1.16545
p3: 0.321892
dp: 1.75
:---------------------------------------------------------------------
NE 6-311G*
s: 4 p: 3 d: 1
s1: 13995.7 2117.1 490.425 143.833 41.9265 6.15684
0.00183276 0.0138827 0.0680687 0.231328 0.58589 0.305883
s2: 69.1211 15.835 4.67326
0.119149 0.917375 -0.00405839
s3: 1.45756
s4: 0.397057
p1: 69.1211 15.835 4.67326
0.0356574 0.239477 0.818461
p2: 1.45756
p3: 0.397057
dp: 2.304
:-----------------------------------------------------------------
NA 6-311G*
s: 6 p: 5 d: 1
s1: 36166.4 5372.58 1213.21 339.623 109.553 38.7773
1.032E-3 8.071E-3 4.2129E-2 0.169789 0.514621 0.379817
s2: 38.7773 14.5759 5.26993
0.374762 0.575769 0.112933
s3: 1.82777
s4: 0.619948
s5: 5.724E-2
s6: 2.4048E-2
p1: 144.645 33.9074 10.6285 3.82389
1.1485E-2 8.2383E-2 0.319658 0.701295
p2: 1.44429 0.552621
0.638506 0.425365
p3: 0.18872
p4: 4.6501E-2
p5: 1.6285E-2
dp: 0.175
:-----------------------------
MG 6-311G*
s: 6 p: 5 d: 1
s1: 43866.5 6605.37 1513.26 432.317 142.149 51.3983
9.18E-4 7.047E-3 3.5941E-2 0.141461 0.426764 0.497975
s2: 51.3983 19.9196 8.02474
0.251355 0.618671 0.188417
s3: 2.50817
s4: 0.871531
s5: 0.108188
s6: 4.013E-2
p1: 193.854 45.442 14.1864 5.05751
1.0188E-2 7.536E-2 0.307419 0.717575
p2: 1.88861 0.722652
0.667339 0.394649
p3: 0.236417
p4: 9.3358E-2
p5: 3.4809E-2
dp: 0.175
:-----------------------------
AL 6-311G*
s: 6 p: 5 d: 1
s1: 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.0055
8.39E-4 6.527E-3 3.3666E-2 0.132902 0.401266 0.531338
s2: 64.0055 25.292507 10.53491
0.202305 0.62479 0.227439
s3: 3.206711
s4: 1.152555
s5: 0.176678
s6: 6.5237E-2
p1: 259.28362 61.07687 19.303237 7.010882
9.448E-3 7.0974E-2 0.295636 0.728219
p2: 2.673865 1.036596
0.644467 0.417413
p3: 0.316819
p4: 0.114257
p5: 4.1397E-2
dp: 0.325
:-----------------------------
SI 6-311G*
s: 6 p: 5 d: 1
s1: 69379.23 10354.94 2333.8796 657.14295 214.30113 77.629168
7.57E-4 5.932E-3 3.1088E-2 0.124967 0.386897 0.554888
s2: 77.629168 30.630807 12.801295
0.177881 0.627765 0.247623
s3: 3.926866
s4: 1.452343
s5: 0.256234
s6: 9.4279E-2
p1: 335.48319 78.900366 24.98815 9.219711
8.866E-3 6.8299E-2 0.290958 0.732117
p2: 3.62114 1.45131
0.619879 0.439148
p3: 0.504977
p4: 0.186317
p5: 6.5432E-2
dp: 0.45
:-----------------------------
P 6-311G*
s: 6 p: 5 d: 1
s1: 77492.4 11605.8 2645.96 754.976 248.755 91.1565
7.81E-4 6.068E-3 3.116E-2 0.123431 0.378209 0.563262
s2: 91.1565 36.2257 15.2113
0.160255 0.627647 0.263849
s3: 4.79417
s4: 1.80793
s5: 0.356816
s6: 0.114783
p1: 384.843 90.5521 29.1339 10.8862
9.206E-3 6.9874E-2 0.29247 0.728103
p2: 4.35259 1.77706
0.628349 0.428044
p3: 0.697005
p4: 0.253532
p5: 6.8493E-2
dp: 0.55
:-----------------------------
S 6-311G*
s: 6 p: 5 d: 1
s1: 93413.4 13961.7 3169.91 902.456 297.158 108.702
7.43E-4 5.793E-3 2.9954E-2 0.119028 0.368432 0.577299
s2: 108.702 43.1553 18.1079
0.143186 0.624465 0.283366
s3: 5.56009
s4: 2.13183
s5: 0.420403
s6: 0.136045
p1: 495.04 117.221 37.7749 14.0584
8.309E-3 6.4024E-2 0.277614 0.745076
p2: 5.56574 2.26297
0.613712 0.443818
p3: 0.807994
p4: 0.27746
p5: 7.7141E-2
dp: 0.65
:-----------------------------
CL 6-311G*
s: 6 p: 5 d: 1
s1: 105819. 15872. 3619.65 1030.8 339.908 124.538
7.38E-4 5.718E-3 2.9495E-2 0.117286 0.362949 0.584149
s2: 124.538 49.5135 20.8056
0.134177 0.62425 0.291756
s3: 6.58346
s4: 2.56468
s5: 0.559763
s6: 0.183273
p1: 589.776 139.849 45.1413 16.8733 6.7411
2.391E-3 1.8504E-2 8.1377E-2 0.221552 0.772569
p2: 6.7411 2.77152
-1.572244 0.992389
p3: 1.02387
p4: 0.381368
p5: 0.109437
dp: 0.75
:-----------------------------
AR 6-311G*
s: 6 p: 5 d: 1
s1: 118022.38 17683.541 4027.7657 1145.3977 377.16375 138.15969
7.47E-4 5.79E-3 2.9919E-2 0.119206 0.369028 0.576459
s2: 138.15969 54.989117 23.170667
0.143927 0.622938 0.283964
s3: 7.37786
s4: 2.923688
s5: 0.650405
s6: 0.232825
p1: 663.06201 157.09281 50.2311 18.635345 7.446537
3.082E-3 2.4165E-2 0.108223 0.294192 0.687862
p2: 7.446537 3.095698
-1.214482 1.63237
p3: 1.106463
p4: 0.415601
p5: 0.145449
dp: 0.85
:-----------------------------
: end 6311 (ilc)
:*****************************
: 6-31G
:*****************************
H 6-31G
s: 2
scale_s1=1.2
s1: 13.007734 1.96207942 0.444528953
0.03349460434 0.2347269535 0.8137573262
scale_s2=1.15
s2: 0.121949156
:-----------------------------------
HE 6-31G
s: 2
s1: 38.421634 5.77803 1.241774
2.3766E-2 0.154679 0.46963
s2: 0.297964
LI 6-31G
s: 3 p: 2
s1: 642.418915 96.7985153 22.0911212 6.20107025
0.00214260781 0.0162088715 0.0773155725 0.245786052 cont
1.93511768 0.636735789
0.470189004 0.345470845
scale_s2=1.03
s2: 2.19145858 0.596126266 0.0745154442
-0.0350917459 -0.191232844 1.0839878
scale_s3=1.12
s3: 0.0286686637
scale_p1=1.03
p1: 2.19145858 0.596126266 0.0745154442
0.00894150804 0.141009464 0.945363695
scale_p2=1.12
p2: 0.0286686637
:--------------------------------------------------------------------
BE 6-31G
s: 3 p: 2
s1: 1264.58569 189.936806 43.1590890 12.0986627
0.00194475759 0.014835052 0.0720905463 0.23715415 cont
3.80632322 1.27289030
0.469198652 0.356520228
scale_s2=1.03
s2: 3.01297304 0.704885761 0.207339363
-0.112648729 -0.229506409 1.18691677
scale_s3=1.12
s3: 0.0656169489
scale_p1=1.03
p1: 3.01297304 0.704885761 0.207339363
0.0559801998 0.261550611 0.793972339
scale_p2=1.12
p2: 0.0656169489
:---------------------------------------------------------
B 6-31G
s: 3 p: 2
s1: 2068.88225 310.64957 70.683033 19.8610803
0.00186627459 0.0142514817 0.0695516185 0.232572933 cont
6.29930484 2.12702697
0.467078712 0.36343144
scale_s2=1.03
s2: 4.45656619 1.12200748 0.338779982
-0.130393797 -0.130788951 1.13094448
scale_s3=1.12
s3: 0.101045318
scale_p1=1.03
p1: 4.45656619 1.12200748 0.338779982
0.0745975799 0.307846677 0.743456834
scale_p2=1.12
p2: 0.101045318
:---------------------------------------------------------------------
C 6-31G
s: 3 p: 2
s1: 3047.52488 457.369518 103.948685 29.2101553
0.00183473713 0.0140373228 0.0688426222 0.232184443 cont
9.28666296 3.16392696
0.467941348 0.362311985
s2: 7.86827235 1.88128854 0.544249258
-0.11933242 -0.160854152 1.14345644
scale_s3=1.04
s3: 0.155986019
p1: 7.86827235 1.88128854 0.544249258
0.0689990666 0.316423961 0.744308291
scale_p2=1.04
p2: 0.155986019
:----------------------------------------------------------------------------
N 6-31G
s: 3 p: 2
s1: 4173.51146 627.457911 142.902093 40.2343293
1.83477216E-3 1.3994627E-2 6.85865518E-2 0.232240873 cont
12.8202129 4.39043701
0.469069948 0.360455199
scale_s2=0.99
s2: 11.8624241 2.77143129 0.787897558
-0.114961182 -0.169117479 1.14585195
scale_s3=0.98
s3: 0.220774154
scale_p1=0.99
p1: 11.8624241 2.77143129 0.787897558
6.75797439E-2 0.323907296 0.74089514
scale_p2=0.98
p2: 0.220774154
:-------------
O 6-31G
s: 3 p: 2
s1: 5484.67166 825.234946 188.046958 52.9645
1.83107443E-3 1.39501722E-2 6.84450781E-2 0.232714336 cont
16.8975704 5.79963534
0.470192898 0.358520853
scale_s2=0.99
s2: 15.8551334 3.67302682 1.03434522
-0.110777549 -0.148026262 1.13076701
scale_s3=0.98
s3: 0.281138924
scale_p1=0.99
p1: 15.8551334 3.67302682 1.03434522
7.08742682E-2 0.339752839 0.727158577
scale_p2=0.98
p2: 0.281138924
F 6-31G
s: 3 p: 2
s1: 7001.71309 1051.36609 239.28569 67.3974453
1.8196169E-3 1.39160796E-2 6.84053245E-2 0.23318576 cont
21.5199573 7.4031013
0.471267439 0.356618546
s2: 20.8479528 4.80830834 1.34406986
-0.108506975 -0.146451658 1.12868858
s3: 0.358151393
p1: 20.8479528 4.80830834 1.34406986
7.16287243E-2 0.345912103 0.722469957
p2: 0.358151393
NE 6-31G
s: 3 p: 2
s1: 8425.85153 1268.5194 289.621414 81.859004
1.88434805E-3 1.43368994E-2 7.01096233E-2 0.237373266 cont
26.2515079 9.09472051
0.473007126 0.348401241
s2: 26.532131 6.10175501 1.69627153
-0.107118287 -0.146163821 1.1277735
s3: 0.4458187
p1: 26.532131 6.10175501 1.69627153
7.19095885E-2 0.349513372 0.719940512
p2: 0.4458187
:---------------------------
NA 6-31G
s: 4 p: 3
s1: 9993.2 1499.89 341.951 94.6796 29.7345 10.0063
0.00193766 0.014807 0.0727055 0.252629 0.493242 0.313169
s2: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382
-0.00354208 -0.0439588 -0.109752 0.187398 0.646699 0.306058
s3: 0.497966 0.0843529 0.066635
-0.248503 -0.131704 1.23352
s4: 0.0259544
p1: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382
0.00500166 0.0355109 0.142825 0.33862 0.451579 0.273271
p2: 0.497966 0.0843529 0.066635
-0.0230225 0.950359 0.0598579
p3: 0.0259544
MG 6-31G
s: 4 p: 3
s1: 11722.8 1759.93 400.846 112.807
1.97783E-3 1.5114E-2 7.39108E-2 0.249191 cont
35.9997 12.1828
0.487928 0.319662
s2: 189.18 45.2119 14.3563 5.13886
-3.23717E-3 -4.10079E-2 -0.1126 0.148633 cont
1.90652 0.705887
0.616497 0.364829
s3: 0.92934 0.269035 0.117379
-0.21229 -0.107985 1.17584
s4: 4.21061E-2
p1: 189.18 45.2119 14.3563 5.13886
4.92813E-3 3.49888E-2 0.140725 0.333642 cont
1.90652 0.705887
0.44494 0.269254
p2: 0.92934 0.269035 0.117379
-2.24192E-2 0.19227 0.846181
p3: 4.21061E-2
AL 6-31G
s: 4 p: 3
s1: 13983.1 2098.75 477.705 134.36 42.8709 14.5189
1.94267E-3 1.48599E-2 7.28494E-2 0.24683 0.487258 0.323496
s2: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545
-2.92619E-3 -3.74083E-2 -0.114487 0.115635 0.612595 0.393799
s3: 1.2779 0.39759 0.160095
-0.227606 1.44583E-3 1.09279
s4: 5.56577E-2
p1: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545
4.60285E-3 3.3199E-2 0.136282 0.330476 0.449146 0.265704
p2: 1.2779 0.39759 0.160095
-1.75126E-2 0.244533 0.804934
p3: 5.56577E-2
SI 6-31G
s: 4 p: 3
s1: 16115.9 2425.58 553.867 156.34 50.0683 17.0178
1.95948E-3 1.49288E-2 7.28478E-2 0.24613 0.485914 0.325002
s2: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543
-2.78094E-3 -3.57146E-2 -0.114985 9.35634E-2 0.603017 0.418959
s3: 1.72738 0.572922 0.222192
-0.24463 4.31572E-3 1.09818
s4: 7.78369E-2
p1: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543
4.43826E-3 3.26679E-2 0.134721 0.328678 0.44964 0.261372
p2: 1.72738 0.572922 0.222192
-1.77951E-2 0.253539 0.800669
p3: 7.78369E-2
P 6-31G
s: 4 p: 3
s1: 19413.3 2909.42 661.364 185.759 59.1943 20.031
1.8516E-3 1.42062E-2 6.99995E-2 0.240079 0.484762 0.3352
s2: 339.478 81.0101 25.878 9.45221 3.66566 1.46746
-2.78217E-3 -3.60499E-2 -0.116631 9.68328E-2 0.614418 0.403798
scale_s3=0.98
s3: 2.15623 0.748997 0.283145
-0.252923 3.28517E-2 1.08125
scale_s4=1.02
s4: 9.98317E-2
p1: 339.478 81.0101 25.878 9.45221 3.66566 1.46746
4.56462E-3 3.36936E-2 0.139755 0.339362 0.450921 0.238586
scale_p2=0.98
p2: 2.15623 0.748997 0.283145
-1.77653E-2 0.274058 0.785421
scale_p3=1.02
p3: 9.98317E-2
:---------------------------------------------------------------
S 6-31G
s: 4 p: 3
s1: 21917.1 3301.49 754.146 212.711 67.9896 23.0515
0.00186924 0.0142303 0.0696962 0.238487 0.483307 0.338074
s2: 423.735 100.71 32.1599 11.8079 4.6311 1.87025
-0.00237677 -0.031693 -0.113317 0.05609 0.592255 0.455006
scale_s3=0.98
s3: 2.61584 0.922167 0.341287
-0.250374 0.066957 1.05451
scale_s4=1.01
s4: 0.117167
p1: 423.735 100.71 32.1599 11.8079 4.6311 1.87025
0.00406101 0.0306813 0.130452 0.327205 0.452851 0.256042
scale_p2=0.98
p2: 2.61584 0.922167 0.341287
-0.0145105 0.310263 0.754483
scale_p3=1.01
p3: 0.117167
:-------------
CL 6-31G
s: 4 p: 3
s1: 25180.1 3780.35 860.474 242.145 77.3349 26.247
1.83296E-3 1.40342E-2 6.90974E-2 0.237452 0.483034 0.339856
s2: 491.765 116.984 37.4153 13.7834 5.45215 2.22588
-2.29739E-3 -3.07137E-2 -0.112528 4.50163E-2 0.589353 0.465206
s3: 3.18649 1.14427 0.420377
-0.25183 6.1589E-2 1.06018
scale_s4=1.01
s4: 0.142657
p1: 491.765 116.984 37.4153 13.7834 5.45215 2.22588
3.9894E-3 3.03177E-2 0.12988 0.327951 0.453527 0.252154
p2: 3.18649 1.14427 0.420377
-1.42993E-2 0.323572 0.743507
scale_p3=1.01
p3: 0.142657
AR 6-31G
s: 4 p: 3
s1: 28348.3 4257.62 969.857 273.263 87.3695 29.6867
1.82526E-3 1.39686E-2 6.87073E-2 0.236204 0.482214 0.342043
s2: 575.891 136.816 43.8098 16.2094 6.46084 2.65114
-2.15972E-3 -2.90775E-2 -0.110827 2.76999E-2 0.577613 0.488688
s3: 3.86028 1.41373 0.516646
-0.255592 3.78066E-2 1.08056
s4: 0.173888
p1: 575.891 136.816 43.8098 16.2094 6.46084 2.65114
3.80665E-3 2.92305E-2 0.126467 0.32351 0.454896 0.25663
p2: 3.86028 1.41373 0.516646
-1.59197E-2 0.324646 0.74399
p3: 0.173888
:*****************************
: 6-31G*
:*****************************
H 6-31G*
s: 2
scale_s1=1.2
s1: 13.007734 1.96207942 0.444528953
0.03349460434 0.2347269535 0.8137573262
scale_s2=1.15
s2: 0.121949156
:-----------------------------------
H 6-31G**
s: 2 p: 1
scale_s1=1.2
s1: 13.007734 1.96207942 0.444528953
0.03349460434 0.2347269535 0.8137573262
scale_s2=1.15
s2: 0.121949156
p1: 1.1
:-----------------------------------
HE 6-31G*
s: 2
s1: 38.421634 5.77803 1.241774
2.3766E-2 0.154679 0.46963
s2: 0.297964
:-----------------------------------
HE 6-31G**
s: 2 p: 1
s1: 38.421634 5.77803 1.241774
2.3766E-2 0.154679 0.46963
s2: 0.297964
p1: 1.1
:-----------------------------------
LI 6-31G*
s: 3 p: 2 d: 1
s1: 642.418915 96.7985153 22.0911212 6.20107025
0.00214260781 0.0162088715 0.0773155725 0.245786052 cont
1.93511768 0.636735789
0.470189004 0.345470845
scale_s2=1.03
s2: 2.19145858 0.596126266 0.0745154442
-0.0350917459 -0.191232844 1.0839878
scale_s3=1.12
s3: 0.0286686637
scale_p1=1.03
p1: 2.19145858 0.596126266 0.0745154442
0.00894150804 0.141009464 0.945363695
scale_p2=1.12
p2: 0.0286686637
d1: 0.2
:--------------------------------------------------------------------
BE 6-31G*
s: 3 p: 2 d: 1
s1: 1264.58569 189.936806 43.1590890 12.0986627
0.00194475759 0.014835052 0.0720905463 0.23715415 cont
3.80632322 1.27289030
0.469198652 0.356520228
scale_s2=1.03
s2: 3.01297304 0.704885761 0.207339363
-0.112648729 -0.229506409 1.18691677
scale_s3=1.12
s3: 0.0656169489
scale_p1=1.03
p1: 3.01297304 0.704885761 0.207339363
0.0559801998 0.261550611 0.793972339
scale_p2=1.12
p2: 0.0656169489
dp: 0.4
:---------------------------------------------------------
B 6-31G*
s: 3 p: 2 d: 1
s1: 2068.88225 310.64957 70.683033 19.8610803
0.00186627459 0.0142514817 0.0695516185 0.232572933 cont
6.29930484 2.12702697
0.467078712 0.36343144
scale_s2=1.03
s2: 4.45656619 1.12200748 0.338779982
-0.130393797 -0.130788951 1.13094448
scale_s3=1.12
s3: 0.101045318
scale_p1=1.03
p1: 4.45656619 1.12200748 0.338779982
0.0745975799 0.307846677 0.743456834
scale_p2=1.12
p2: 0.101045318
d1: 0.6
:---------------------------------------------------------------------
C 6-31G*
s: 3 p: 2 d: 1
s1: 3047.52488 457.369518 103.948685 29.2101553
0.00183473713 0.0140373228 0.0688426222 0.232184443 cont
9.28666296 3.16392696
0.467941348 0.362311985
s2: 7.86827235 1.88128854 0.544249258
-0.11933242 -0.160854152 1.14345644
scale_s3=1.04
s3: 0.155986019
p1: 7.86827235 1.88128854 0.544249258
0.0689990666 0.316423961 0.744308291
scale_p2=1.04
p2: 0.155986019
d1: 0.8
:----------------------------------------------------------------------------
N 6-31G*
s: 3 p: 2 d: 1
s1: 4173.51146 627.457911 142.902093 40.2343293
1.83477216E-3 1.3994627E-2 6.85865518E-2 0.232240873 cont
12.8202129 4.39043701
0.469069948 0.360455199
scale_s2=0.99
s2: 11.8624241 2.77143129 0.787897558
-0.114961182 -0.169117479 1.14585195
scale_s3=0.98
s3: 0.220774154
scale_p1=0.99
p1: 11.8624241 2.77143129 0.787897558
6.75797439E-2 0.323907296 0.74089514
scale_p2=0.98
p2: 0.220774154
d1: 0.8
:-------------
O 6-31G*
s: 3 p: 2 d: 1
s1: 5484.67166 825.234946 188.046958 52.9645
1.83107443E-3 1.39501722E-2 6.84450781E-2 0.232714336 cont
16.8975704 5.79963534
0.470192898 0.358520853
scale_s2=0.99
s2: 15.8551334 3.67302682 1.03434522
-0.110777549 -0.148026262 1.13076701
scale_s3=0.98
s3: 0.281138924
scale_p1=0.99
p1: 15.8551334 3.67302682 1.03434522
7.08742682E-2 0.339752839 0.727158577
scale_p2=0.98
p2: 0.281138924
d1: 0.8
F 6-31G*
s: 3 p: 2 d: 1
s1: 7001.71309 1051.36609 239.28569 67.3974453
1.8196169E-3 1.39160796E-2 6.84053245E-2 0.23318576 cont
21.5199573 7.4031013
0.471267439 0.356618546
s2: 20.8479528 4.80830834 1.34406986
-0.108506975 -0.146451658 1.12868858
s3: 0.358151393
p1: 20.8479528 4.80830834 1.34406986
7.16287243E-2 0.345912103 0.722469957
p2: 0.358151393
d1: 0.8
NE 6-31G*
s: 3 p: 2 d: 1
s1: 8425.85153 1268.5194 289.621414 81.859004
1.88434805E-3 1.43368994E-2 7.01096233E-2 0.237373266 cont
26.2515079 9.09472051
0.473007126 0.348401241
s2: 26.532131 6.10175501 1.69627153
-0.107118287 -0.146163821 1.1277735
s3: 0.4458187
p1: 26.532131 6.10175501 1.69627153
7.19095885E-2 0.349513372 0.719940512
p2: 0.4458187
d1: 0.8
:---------------------------
NA 6-31G*
s: 4 p: 3 d: 1
s1: 9993.2 1499.89 341.951 94.6796 29.7345 10.0063
0.00193766 0.014807 0.0727055 0.252629 0.493242 0.313169
s2: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382
-0.00354208 -0.0439588 -0.109752 0.187398 0.646699 0.306058
s3: 0.497966 0.0843529 0.066635
-0.248503 -0.131704 1.23352
s4: 0.0259544
p1: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382
0.00500166 0.0355109 0.142825 0.33862 0.451579 0.273271
p2: 0.497966 0.0843529 0.066635
-0.0230225 0.950359 0.0598579
p3: 0.0259544
d1: 0.175
MG 6-31G*
s: 4 p: 3 d: 1
s1: 11722.8 1759.93 400.846 112.807
1.97783E-3 1.5114E-2 7.39108E-2 0.249191 cont
35.9997 12.1828
0.487928 0.319662
s2: 189.18 45.2119 14.3563 5.13886
-3.23717E-3 -4.10079E-2 -0.1126 0.148633 cont
1.90652 0.705887
0.616497 0.364829
s3: 0.92934 0.269035 0.117379
-0.21229 -0.107985 1.17584
s4: 4.21061E-2
p1: 189.18 45.2119 14.3563 5.13886
4.92813E-3 3.49888E-2 0.140725 0.333642 cont
1.90652 0.705887
0.44494 0.269254
p2: 0.92934 0.269035 0.117379
-2.24192E-2 0.19227 0.846181
p3: 4.21061E-2
d1: 0.175
AL 6-31G*
s: 4 p: 3 d: 1
s1: 13983.1 2098.75 477.705 134.36 42.8709 14.5189
1.94267E-3 1.48599E-2 7.28494E-2 0.24683 0.487258 0.323496
s2: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545
-2.92619E-3 -3.74083E-2 -0.114487 0.115635 0.612595 0.393799
s3: 1.2779 0.39759 0.160095
-0.227606 1.44583E-3 1.09279
s4: 5.56577E-2
p1: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545
4.60285E-3 3.3199E-2 0.136282 0.330476 0.449146 0.265704
p2: 1.2779 0.39759 0.160095
-1.75126E-2 0.244533 0.804934
p3: 5.56577E-2
d1: 0.325
SI 6-31G*
s: 4 p: 3 d: 1
s1: 16115.9 2425.58 553.867 156.34 50.0683 17.0178
1.95948E-3 1.49288E-2 7.28478E-2 0.24613 0.485914 0.325002
s2: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543
-2.78094E-3 -3.57146E-2 -0.114985 9.35634E-2 0.603017 0.418959
s3: 1.72738 0.572922 0.222192
-0.24463 4.31572E-3 1.09818
s4: 7.78369E-2
p1: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543
4.43826E-3 3.26679E-2 0.134721 0.328678 0.44964 0.261372
p2: 1.72738 0.572922 0.222192
-1.77951E-2 0.253539 0.800669
p3: 7.78369E-2
d1: 0.45
P 6-31G*
s: 4 p: 3 d: 1
s1: 19413.3 2909.42 661.364 185.759 59.1943 20.031
1.8516E-3 1.42062E-2 6.99995E-2 0.240079 0.484762 0.3352
s2: 339.478 81.0101 25.878 9.45221 3.66566 1.46746
-2.78217E-3 -3.60499E-2 -0.116631 9.68328E-2 0.614418 0.403798
scale_s3=0.98
s3: 2.15623 0.748997 0.283145
-0.252923 3.28517E-2 1.08125
scale_s4=1.02
s4: 9.98317E-2
p1: 339.478 81.0101 25.878 9.45221 3.66566 1.46746
4.56462E-3 3.36936E-2 0.139755 0.339362 0.450921 0.238586
scale_p2=0.98
p2: 2.15623 0.748997 0.283145
-1.77653E-2 0.274058 0.785421
scale_p3=1.02
p3: 9.98317E-2
d1: 0.55
:---------------------------------------------------------------
S 6-31G*
s: 4 p: 3 d: 1
s1: 21917.1 3301.49 754.146 212.711 67.9896 23.0515
0.00186924 0.0142303 0.0696962 0.238487 0.483307 0.338074
s2: 423.735 100.71 32.1599 11.8079 4.6311 1.87025
-0.00237677 -0.031693 -0.113317 0.05609 0.592255 0.455006
scale_s3=0.98
s3: 2.61584 0.922167 0.341287
-0.250374 0.066957 1.05451
scale_s4=1.01
s4: 0.117167
p1: 423.735 100.71 32.1599 11.8079 4.6311 1.87025
0.00406101 0.0306813 0.130452 0.327205 0.452851 0.256042
scale_p2=0.98
p2: 2.61584 0.922167 0.341287
-0.0145105 0.310263 0.754483
scale_p3=1.01
p3: 0.117167
d1: 0.65
:-------------
CL 6-31G*
s: 4 p: 3 d: 1
s1: 25180.1 3780.35 860.474 242.145 77.3349 26.247
1.83296E-3 1.40342E-2 6.90974E-2 0.237452 0.483034 0.339856
s2: 491.765 116.984 37.4153 13.7834 5.45215 2.22588
-2.29739E-3 -3.07137E-2 -0.112528 4.50163E-2 0.589353 0.465206
s3: 3.18649 1.14427 0.420377
-0.25183 6.1589E-2 1.06018
scale_s4=1.01
s4: 0.142657
p1: 491.765 116.984 37.4153 13.7834 5.45215 2.22588
3.9894E-3 3.03177E-2 0.12988 0.327951 0.453527 0.252154
p2: 3.18649 1.14427 0.420377
-1.42993E-2 0.323572 0.743507
scale_p3=1.01
p3: 0.142657
d1: 0.75
AR 6-31G*
s: 4 p: 3 d: 1
s1: 28348.3 4257.62 969.857 273.263 87.3695 29.6867
1.82526E-3 1.39686E-2 6.87073E-2 0.236204 0.482214 0.342043
s2: 575.891 136.816 43.8098 16.2094 6.46084 2.65114
-2.15972E-3 -2.90775E-2 -0.110827 2.76999E-2 0.577613 0.488688
s3: 3.86028 1.41373 0.516646
-0.255592 3.78066E-2 1.08056
s4: 0.173888
p1: 575.891 136.816 43.8098 16.2094 6.46084 2.65114
3.80665E-3 2.92305E-2 0.126467 0.32351 0.454896 0.25663
p2: 3.86028 1.41373 0.516646
-1.59197E-2 0.324646 0.74399
p3: 0.173888
d1: 0.85
:****************************
: BASIC FITTING BASIS SETS
:
: P1 (default)
: P2 (extended)
: x4, x5
:
: AUXILIARY SETS FOR 6-31G* set
:****************************
H P1
s: 3
16.0
1.6
0.32
s: 3
5.3
0.53
0.11
:-----------------------------------
H P2
s: 3 p: 1
16.0
0.75
0.25
2.2
s: 3 p: 1
5.3
0.25
0.08
0.73
:-----------------------------------
HE P1
s: 3
30.0
3.00
0.60
s: 3
10.0
1.00
0.20
HE P2
s: 3 p: 1
36.0
9.0
0.55
2.2
s: 3 p: 1
12.0
3.0
0.18
0.73
:---------------------------------------
LI P1
s: 4 p: 0 d: 3
s: 300.0
60.0
15.0
3.8
d: 1.2
0.24
0.06
s: 4 p: 0 d: 3
s: 100.0
20.0
5.0
1.3
d: 0.4
0.08
0.02
:----------------------------------------------------------------------
BE P1
s: 4 p: 0 d: 3
s: 666.0
133.0
33.3
8.3
d: 2.6
0.52
0.13
s: 4 p: 0 d: 3
s: 222.0
44.3
11.1
2.8
d: 0.87
0.17
0.043
:--------------------------------------------------------------------
B P1
s: 4 p: 0 d: 3
s: 1024.0
205.0
51.0
12.8
d: 3.2
0.8
0.2
s: 4 p: 0 d: 3
s: 341.0
68.3
17.0
4.3
d: 1.1
0.27
0.07
:-------------------------------------------------------------------
C P1
s: 4 p: 0 d: 3
s: 1520.0
304.0
76.0
19.0
d: 6.0
1.2
0.3
s: 4 p: 0 d: 3
s: 507.0
101.0
25.3
6.3
d: 2.0
0.4
0.1
:--------------------------------------------------
N P1
s: 4 p: 0 d: 3
s: 2250.0
450.0
112.6
28.2
d: 8.80
1.76
0.44
s: 4 p: 0 d: 3
s: 750.0
150.0
37.0
9.4
d: 2.9
0.60
0.146
:---------------------------------------------------
O P1
s: 4 p: 0 d: 3
s: 2860.0
573.0
143.0
35.8
d: 11.2
2.24
0.56
s: 4 p: 0 d: 3
s: 955.0
191.0
47.7
11.9
d: 3.73
0.75
0.186
:-----------------------------------------------------
F P1
s: 4 p: 0 d: 3
s: 3680.0
737.0
184.0
46.0
d: 14.4
2.88
0.72
s: 4 p: 0 d: 3
s: 1226.0
246.0
61.0
15.3
d: 4.80
0.96
0.24
:-----------------------------------------------------
NE P1
s: 4 p: 0 d: 3
s: 4560.0
912.0
228.0
57.0
d: 17.8
3.56
0.89
s: 4 p: 0 d: 3
s: 1520.0
304.0
76.0
19.0
d: 6.00
1.20
0.30
:-------------------------------------------------
NA P1
s: 5 p: 0 d: 4
s: 4900.0
976.0
244.0
61.0
15.4
d: 4.80
0.96
0.24
0.06
s: 5 p: 0 d: 4
s: 1630.0
325.0
81.3
20.3
5.1
d: 1.6
0.32
0.08
0.02
:----------------------------------------------------
MG P1
s: 5 p: 0 d:4
s: 6560.0
1312.0
328.0
82.0
20.5
d: 6.40
1.28
0.32
0.08
s: 5 p: 0 d:4
s: 2187.0
437.0
109.3
27.3
6.8
d: 2.2
0.42
0.11
0.033
:------------------------------------------------
AL P1
s: 5 p: 0 d: 4
s: 9040.0
1808.0
452.0
113.0
28.2
d: 8.80
1.76
0.44
0.11
s: 5 p: 0 d: 4
s: 3013.0
603.0
151.0
37.7
9.4
d: 2.93
0.59
0.15
0.04
:---------------------------------------------------
SI P1
s: 5 p: 0 d: 4
13100.0
2621.0
655.0
160.0
41.0
13.0
2.56
0.64
0.16
s: 5 p: 0 d: 4
4366.0
873.6
218.3
53.3
13.6
4.33
0.85
0.21
0.053
:-------------------------------------------------
P P1
s: 5 p: 0 d: 4
s: 16380.0
3277.0
820.0
205.0
51.0
d: 16.0
3.2
0.8
0.2
s: 5 p: 0 d: 4
s: 5461.0
1092.0
273.3
68.3
17.0
d: 5.3
1.1
0.27
0.066
:----------------------------------------------------
S P1
s: 5 p: 0 d: 4
s: 18880.0
3776.0
944.0
236.0
60.0
d: 18.5
3.7
0.92
0.23
s: 5 p: 0 d: 4
s: 6290.0
1259.0
315.0
78.7
20.0
d: 6.2
1.23
0.31
0.08
:-----------------------------------------------------
CL P1
s: 5 p: 0 d: 4
s: 23760.0
4751.0
1188.0
297.0
74.2
d: 23.2
4.64
1.16
0.29
s: 5 p: 0 d: 4
s: 7920.0
1584.0
396.0
99.0
24.7
d: 7.7
1.55
0.39
0.1
:-----------------------------------------------------
AR P1
s: 5 p: 0 d: 4
s: 28672.0
5734.0
1434.0
358.0
90.0
d: 28.0
5.60
1.40
0.35
s: 5 p: 0 d: 4
s: 9560.0
1911.0
478.0
119.0
30.0
d: 9.3
1.87
0.47
0.12
:__________________________________end ______________________--
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