%nproc=12 %mem=18GB %chk=singlet.chk #p gen scrf=(solvent=acetonitrile) nosymm pseudo=read scf=xqc um06 opt freq Title Card Required 1 1 7 -1.82355776 -1.92070939 0.45444396 6 -0.96196698 -2.96168957 0.37033293 6 -3.17674910 -2.17573498 0.36859714 6 -1.44722011 -4.29301367 0.28821714 6 -3.68507692 -3.45067958 0.28288729 6 -2.79330489 -4.53332159 0.25764003 1 -0.72384527 -5.10392341 0.24616102 1 -4.75586690 -3.61753067 0.22302221 1 -3.17043097 -5.55139852 0.20025790 7 -3.39275574 0.18463533 0.34779319 6 -4.04647744 -0.99544372 0.34184504 6 -4.02403912 1.37382774 0.36010175 6 -5.43676151 -1.00316573 0.31070399 6 -5.41474015 1.40985134 0.33033639 6 -6.11562997 0.21049512 0.30267037 1 -5.98981504 -1.93761727 0.30855008 1 -5.94849517 2.35552507 0.34457996 1 -7.20226882 0.22108018 0.28789421 7 -1.78090984 2.24006602 0.51170388 6 -0.89914934 3.26510979 0.42720592 6 -3.12612423 2.52943165 0.40044021 6 -1.35548244 4.60745386 0.32114534 6 -3.60653742 3.81238314 0.28760511 6 -2.69305432 4.87780719 0.26168637 1 -0.61169133 5.39973467 0.28083271 1 -4.67197706 3.99831163 0.19801329 1 -3.04680539 5.90243250 0.17916446 6 0.96619413 0.16913872 -1.90098545 1 0.67865310 1.18980890 -2.13351431 1 1.88286010 -0.01578467 -1.34916057 1 0.45294966 -0.65898342 -2.38066949 78 -1.44683123 0.14536272 0.63480655 8 1.41392360 0.68174755 1.44073137 8 0.46677385 -0.19934896 1.31324960 7 0.36572996 -2.74447134 0.32096235 1 0.74341742 -1.84669090 0.61816102 1 0.97804072 -3.54460807 0.41198427 7 0.41785916 3.02117983 0.40531609 1 0.80645565 2.12307989 0.72398014 1 1.03944904 3.81809848 0.45522766 -Pt 0 lanl2dz F 1 1.0 0.9930000 1.0000000 **** C H N O 6-31+g(d) ****** -Pt 0 lanl2dz