%nproc=12 %mem=21200MB #p opt=(ts,calcfc,noeigentest) freq b97d scrf=(solvent=benzene,SMD) gen pseudo=read scfcyc=300 TS3_insertion Energy= -939.494458133 1 1 Cu 0.04615400 0.59892500 -0.47103200 C 0.91968800 2.23798100 -1.25685800 C 0.42279200 3.36997400 -0.45684400 O -0.86401000 3.70665100 -0.69055100 O 1.12171900 3.94555400 0.40544000 C -1.39807800 4.77550700 0.13563300 H -0.87664800 5.71967800 -0.08141100 H -2.45570100 4.84815500 -0.14356200 H -1.29084100 4.53203800 1.20119100 C -0.67340600 -0.99550900 0.33749900 C -2.06389000 -2.63730900 1.09080000 C -0.80076200 -2.94537300 1.51698400 H -3.01423900 -3.13969300 1.22777300 H -0.41769700 -3.77301300 2.10246800 N -1.95881000 -1.44828400 0.37577000 N 0.02764200 -1.93329100 1.04134800 C 2.48618700 2.26045900 -1.15422500 C 3.15881100 3.02339900 -2.20647800 C 3.18268500 1.06381400 -0.68341200 C 4.39098700 2.64227600 -2.71444400 H 2.65681400 3.92151300 -2.57125700 C 4.42952600 0.70831700 -1.17886400 H 2.50155000 2.98438300 -0.23238700 C 5.01935000 1.48433200 -2.20061000 H 4.87401200 3.21855700 -3.50398900 H 4.93879000 -0.17471600 -0.79518500 H 5.98986300 1.18525000 -2.60220500 H 2.71449200 0.47148100 0.10326200 H 0.57689000 2.26056800 -2.30173200 C 1.44408800 -1.81228500 1.27977600 C 1.87672500 -0.96260400 2.32178400 C 2.33256000 -2.50828700 0.42760000 C 3.26657700 -0.82982000 2.51012700 C 3.71008200 -2.34591300 0.66265700 C 4.17377400 -1.52009500 1.69718300 H 3.63230600 -0.17761300 3.30441200 H 4.42485800 -2.86929300 0.02709100 H 5.24692300 -1.41149800 1.86713700 C -3.05409000 -0.72479300 -0.22418300 C -3.37207300 -0.98159200 -1.57605700 C -3.72576400 0.23744500 0.56195500 C -4.42048300 -0.23359100 -2.14262200 C -4.76890800 0.95548900 -0.05148200 C -5.11553200 0.72142400 -1.38842200 H -4.69071100 -0.40162800 -3.18566900 H -5.30488500 1.70984000 0.52598400 H -5.92770000 1.28866000 -1.84739600 C -3.30568800 0.55980300 1.99301200 H -2.57891200 -0.19467700 2.32775700 C -2.57447100 -1.96814500 -2.42415600 H -1.97241100 -2.59925500 -1.75383600 C 1.82511100 -3.31692300 -0.76330700 H 0.78071500 -3.60268500 -0.57003300 C 0.91228100 -0.16715600 3.19627000 H -0.11789800 -0.44222800 2.92882600 C 1.07806900 1.34434700 2.92460900 H 0.37196700 1.92491400 3.53903700 H 2.09984400 1.67626100 3.17124300 H 0.88791000 1.58148100 1.86584000 C 1.10822700 -0.48536300 4.69385300 H 0.37594800 0.07737100 5.29505800 H 0.96986000 -1.56012300 4.89372900 H 2.11640000 -0.20045600 5.03498400 C 1.83571800 -2.42083900 -2.02477200 H 2.86823600 -2.12666200 -2.27614100 H 1.41384900 -2.96478700 -2.88544800 H 1.24260400 -1.50615800 -1.86424400 C 2.62085800 -4.61390900 -1.01006700 H 2.64556300 -5.24882400 -0.11018500 H 2.14917300 -5.18506700 -1.82530500 H 3.65966400 -4.40386900 -1.31090100 C -2.60224300 1.93614900 2.02775300 H -2.23971200 2.15821600 3.04491000 H -1.74744300 1.95968200 1.33436800 H -3.30486100 2.73136900 1.73092200 C -4.49536500 0.52635100 2.97392500 H -5.23698000 1.30276100 2.72761700 H -5.00349300 -0.45113400 2.95231500 H -4.14091400 0.71245600 4.00071900 C -1.59998100 -1.19330600 -3.34171900 H -0.92073000 -0.55913300 -2.74791300 H -0.99301200 -1.89186700 -3.94068400 H -2.16010000 -0.54095600 -4.03198400 C -3.47745900 -2.90431200 -3.25316900 H -2.85847200 -3.64902500 -3.77902000 H -4.19494300 -3.43822500 -2.60980700 H -4.04728300 -2.34716100 -4.01371500 -H -B -C -N -O -F -Si -Cl 0 6-31g(d) ***** -Cu 0 lanl2dz F 1 1.0 3.525 1.0000 ***** -Cu 0 lanl2dz