$title NO2 c2v UKS SVP $operating system unix $symmetry c2v $coord file=coord $intdef file=coord $atoms n 1 \ basis =n def-SVP o 2-3 \ basis =o def-SVP $pople AO $basis file=basis $rundimensions dim(fock,dens)=1098 natoms=3 nshell=18 nbf(CAO)=45 nbf(AO)=42 dim(trafo[SAO<-->AO/CAO])=85 rhfshells=2 $uhfmo_alpha none file=alpha $uhfmo_beta none file=beta # none : hamilton core guess will be made # files alpha and beta will be generated by the program $uhf $alpha shells a1 1-6 ( 1 ) a2 1 ( 1 ) b1 1-4 ( 1 ) b2 1 ( 1 ) $beta shells a1 1-5 ( 1 ) a2 1 ( 1 ) b1 1-4 ( 1 ) b2 1 ( 1 ) $scfiterlimit 30 $scfconv 7 $thize .10000000E-04 $thime 5 $scfdamp start=1.500 step= .050 min= .100 $scfdump $scfintunit unit=30 size=2 file=/work/user/twoint $scfdiis start=0.5 $scforbitalshift closedshell=.3 $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-10 maxiter=25 $optimize internal on cartesian off global off basis off logarithm $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=grad $forceapprox file=force $lock off $dft functional b-p gridsize m3 $last step define $end