$cosmo epsilon= 7.580 rsolv= 1.30 $cosmo_atoms # radii in Angstrom units o 7-24 \ radius= 1.7200 c 25-26,29,35-36,39,45-46,49,55-56,59,65-66,69,75-76,79,85-86,89,95-96,99, \ 105-106,109,115-116,119,125-126,129,135-136,139 \ radius= 2.0000 h 27-28,30-34,37-38,40-44,47-48,50-54,57-58,60-64,67-68,70-74,77-78,80-84, \ 87-88,90-94,97-98,100-104,107-108,110-114,117-118,120-124,127-128,130-134, \ 137-138,140-144 \ radius= 1.3000 v 1-6 \ radius= 2.2230 $cosmo_out file=out.ccf $title $operating system unix $symmetry c1 $redundant file=coord $user-defined bonds file=coord $coord file=coord $optimize internal on redundant on cartesian off global off basis off $atoms v 1-6 \ basis =v def2-TZVP \ jbas =v def2-TZVP o 7-24 \ basis =o def2-TZVP \ jbas =o def2-TZVP c 25-26,29,35-36,39,45-46,49,55-56,59,65-66,69,75-76,79,85-86,89,95-96,99, \ 105-106,109,115-116,119,125-126,129,135-136,139 \ basis =c def2-TZVP \ jbas =c def2-TZVP h 27-28,30-34,37-38,40-44,47-48,50-54,57-58,60-64,67-68,70-74,77-78,80-84, \ 87-88,90-94,97-98,100-104,107-108,110-114,117-118,120-124,127-128,130-134, \ 137-138,140-144 \ basis =h def2-TZVP \ jbas =h def2-TZVP $basis file=basis $rundimensions dim(fock,dens)=3815670 natoms=144 nshell=1020 nbf(CAO)=2760 dim(trafo[SAO<-->AO/CAO])=3384 rhfshells=2 nbf(AO)=2448 $uhfmo_alpha file=alpha $uhfmo_beta file=beta $uhf $alpha shells a 1-294 ( 1 ) $beta shells a 1-288 ( 1 ) $scfiterlimit 300 $thize 0.10000000E-04 $thime 5 $scfdump $scfintunit unit=30 size=0 file=twoint $scfdiis $maxcor 500 MiB per_core $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-7 maxiter=25 $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft functional pbe0 gridsize m4 $scfconv 6 $scfdamp start=0.700 step=0.050 min=0.050 $scforbitalshift closedshell=.05 $disp3 $ricore 500 $rij $jbas file=auxbasis $marij $last step ridft $orbital_max_rnorm 0.66874177442368E-04 $last SCF energy change = -8438.3838 $subenergy Etot E1 Ej Ex Ec En Disp -8438.383775885 -46567.02096404 21088.04862105 -471.5425816525 -20.74981816357 17533.06821557 -.1872486585517 $ssquare from ridft 12.072 (not to be modified here) $charge from ridft -0.000 (not to be modified here) $dipole from ridft x -0.06274630059159 y 0.00359213610644 z 0.00384807790512 a.u. | dipole | = 0.1600466793 debye $end