------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.003063267794698 # Functions: 7 PQN / Exponent / Coefficient 1 0.282304940571E+01 0.466534003379E+00 1 0.249323983166E+02 0.221036079611E+00 1 0.191677549677E+03 0.767849656918E-01 1 0.209725829061E+04 0.152653385931E-01 1 0.724339630549E+04 0.430163095473E-02 1 0.297860083817E+00 0.215785643625E+00 1 0.401623376751E+05 0.292337384838E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** RENI 6S Z=75 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.86389721E+05 0.13013283E+05 0.29570660E+04 0.79978318E+03 0.16221069E-01 0.11441303E+00 0.42673225E+00 0.57228076E+00 Function: 2 1 2 3 0.11859951E+04 0.13853109E+03 0.62219043E+02 -0.11653563E+00 0.66897372E+00 0.40221282E+00 Function: 3 1 2 0.12190132E+03 0.20559559E+02 0.29262763E+00 -0.11440650E+01 Function: 4 1 2 0.25517974E+02 0.43066222E+01 -0.32889931E+00 0.11579149E+01 Function: 5 1 2 0.60794120E+01 0.68680684E+00 -0.16780634E+00 0.10677311E+01 Function: 6 1 2 0.10308365E+00 0.35235655E-01 -0.42071103E+00 -0.62736169E+00 >>>Symmetry p Function: 7 1 2 3 4 0.43244293E+04 0.10191802E+04 0.32168854E+03 0.11384468E+03 0.22251754E-01 0.15496036E+00 0.48242919E+00 0.49456066E+00 Function: 8 1 2 0.49415963E+02 0.20264379E+02 0.48656830E+00 0.57117435E+00 Function: 9 1 2 0.90599290E+01 0.37353095E+01 0.54515970E+00 0.51227377E+00 Function: 10 1 2 0.12840868E+01 0.46924958E+00 0.57674471E+00 0.49559816E+00 >>>Symmetry d Function: 11 1 2 3 4 0.61056495E+03 0.17978180E+03 0.65256411E+02 0.24660821E+02 0.30779758E-01 0.19526421E+00 0.51984218E+00 0.44440498E+00 Function: 12 1 2 0.13663738E+02 0.45494498E+01 0.48576189E+00 0.62866864E+00 Function: 13 1 2 3 0.22972554E+01 0.78554518E+00 0.25945464E+00 0.17299503E+00 0.53647531E+00 0.47996178E+00 >>>Symmetry f Function: 14 1 2 3 0.41677435E+02 0.12286551E+02 0.35711847E+01 0.17812075E+00 0.53056529E+00 0.56652424E+00 ** HF RESULTS ** Electronic Energy : -0.157699068448291020D+05 Total Potential Energy: -0.315434444147953600D+05 Kinetic Energy : 0.157735375699662560D+05 One Electron Potential: 0.501108657314512560D+03 Virial : -0.199976982175868600D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.24265198E+04 -0.40552773E+03 -0.95006162E+02 -0.20297536E+02 -0.30447192E+0 LCAO coefficients -0.98649278E+00 0.36048702E+00 -0.17279075E+00 -0.84546166E-01 -0.33892177E-0 -0.42295653E-01 -0.10440382E+01 0.60485910E+00 0.32261696E+00 0.14122098E+0 -0.13838836E-01 0.15625484E-01 0.11091897E+01 0.76792884E+00 0.32243592E+0 -0.52189212E-02 0.15196419E-02 -0.77142917E-01 0.11420739E+01 0.75163329E+0 0.17710519E-02 -0.39724646E-03 0.12265919E-01 0.56694389E-01 -0.11532989E+0 0.38261492E-03 -0.81505036E-04 0.23824910E-02 0.69804285E-02 0.36167993E-0 >>>Symmetry p Orbital Energies -0.38852624E+03 -0.87030985E+02 -0.16879601E+02 -0.19424827E+01 LCAO coefficients -0.97540953E+00 -0.55127667E+00 -0.27450254E+00 0.10112257E+00 -0.53384872E-01 0.10951340E+01 0.82527611E+00 -0.33026038E+00 0.10218890E-01 0.47897116E-01 -0.12128199E+01 0.68079223E+00 -0.24571145E-02 -0.56057693E-02 -0.23773606E-01 -0.11380353E+01 >>>Symmetry d Orbital Energies -0.72349527E+02 -0.10614188E+02 -0.48820309E+00 LCAO coefficients -0.98216245E+00 0.48218065E+00 0.12804150E+00 -0.41903074E-01 -0.10813176E+01 -0.35240040E+00 0.35087580E-02 -0.46495076E-01 0.10368204E+01 >>>Symmetry f Orbital Energies -0.21860069E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.304364157E-01-0.251500336E-01 0.422130317E-01-0.132897078E-01 0.507748871E-01 0.515786816E-01-0.559502647E-02 0.231294033E-01 0.561797459E-01 0.510387917E-01 0.191416593E-02-0.841488405E-02-0.198481057E-01-0.489177324E-01 0.445391811E-01 0.431741676E-03-0.166641109E-02-0.481082653E-02-0.978657060E-02 0.321738252E-01 0.329340204E-01 0.107272571E+00-0.129853896E+00 0.159385673E+00 0.584629503E-01 -0.187814688E+00 0.154944705E+00-0.164908971E-01 0.560352437E-01-0.119396170E+00 0.103658151E+00 0.160711811E+00-0.134078863E+00 0.164412883E+00 0.108034190E-01 -0.353490777E-01 0.719563112E-01 0.186666667E+00