! UKS b3lyp d3bj def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 %maxcore 4100 %pal nprocs 16 end %nbo nbokeylist="$nbo file=./CuNi_Inv_Ni2_2 nbo npa aonbo=c archive nbosum MEMORY=4000mb $end" delkeylist="$del ALPHA ZERO 2 ATOM BLOCKS 1 BY 1 2 37 1 BY 1 37 2 BETA ZERO 2 ATOM BLOCKS 1 BY 1 2 37 1 BY 1 37 2 ALPHA ZERO 2 ATOM BLOCKS 1 BY 1 2 52 1 BY 1 52 2 BETA ZERO 2 ATOM BLOCKS 1 BY 1 2 52 1 BY 1 52 2 ALPHA ZERO 2 ATOM BLOCKS 1 BY 1 2 58 1 BY 1 58 2 BETA ZERO 2 ATOM BLOCKS 1 BY 1 2 58 1 BY 1 58 2 ALPHA ZERO 2 ATOM BLOCKS 1 BY 1 2 68 1 BY 1 68 2 BETA ZERO 2 ATOM BLOCKS 1 BY 1 2 68 1 BY 1 68 2 $end" end *xyz 0 7 Cu(1) 5.61568300 7.21826700 9.25975000 Ni(2) 4.90693100 4.84663000 6.69725000 Cu(3) 6.27695700 6.68707900 4.07359800 Ni(4) 7.81694700 5.63944400 7.09775600 N(5) 3.75317000 4.29657800 5.05953300 C(5) 3.73406500 3.09145100 4.47730200 H(5) 4.37264500 2.33918000 4.92604900 C(5) 2.95403600 2.81938200 3.35656100 H(5) 2.97442400 1.82982300 2.91488800 C(5) 2.16767800 3.83770300 2.81958000 H(5) 1.55660100 3.65864900 1.94151400 C(5) 2.17438900 5.08972700 3.42474900 H(5) 1.57303300 5.90450900 3.03823300 C(5) 2.97339200 5.28287300 4.55034100 C(5) 3.06864600 6.53827100 5.27738100 C(5) 2.47202700 7.77091100 5.10142300 H(5) 1.75890700 8.14169700 4.38351500 N(5) 2.99578200 8.57435000 6.08803600 C(5) 3.89218500 7.79128100 6.83838400 N(5) 3.93416200 6.56726200 6.34672800 C(5) 2.80929900 9.89068000 6.40195800 H(5) 2.10653100 10.44717600 5.79590800 C(5) 3.52191300 10.41359500 7.44414500 H(5) 3.38671200 11.45457100 7.70204900 C(5) 4.41235900 9.59047800 8.17508200 N(5) 4.57989300 8.29556500 7.86709200 C(5) 5.22634800 10.06678000 9.29641800 C(5) 5.35115900 11.40842600 9.65387700 H(5) 4.81432700 12.17593400 9.11077800 C(5) 6.19268600 11.74789800 10.71024000 H(5) 6.31098900 12.78665900 10.99849900 C(5) 6.87699800 10.74049800 11.38400300 H(5) 7.54139500 10.96209000 12.21097700 C(5) 6.69780300 9.41919200 10.97991200 H(5) 7.19503200 8.59202000 11.47165500 N(5) 5.89871000 9.09421800 9.95842400 N(6) 9.05179300 6.09967800 8.70616300 C(6) 9.59696600 5.22253100 9.55917100 H(6) 9.38482100 4.17829000 9.36157400 C(6) 10.37575500 5.62290000 10.64149800 H(6) 10.78944200 4.87754000 11.31072700 C(6) 10.59844000 6.98398600 10.84418200 H(6) 11.19435400 7.32736800 11.68284800 C(6) 10.04635100 7.90122100 9.95587100 H(6) 10.19998900 8.96691600 10.08170100 C(6) 9.27874800 7.42537000 8.89352800 C(6) 8.64142700 8.27420400 7.89890400 C(6) 8.61299600 9.64212900 7.71011400 H(6) 9.05272400 10.46457200 8.25057500 N(6) 7.82252400 9.84122300 6.60158800 C(6) 7.40433400 8.57643900 6.14981600 N(6) 7.89146900 7.63692900 6.93760900 C(6) 7.40932200 10.97073900 5.95406700 H(6) 7.75546200 11.91800200 6.34632400 C(6) 6.59298900 10.83032200 4.86712200 H(6) 6.25985800 11.71324400 4.34024700 C(6) 6.21708500 9.53855000 4.42923200 N(6) 6.62707000 8.43408300 5.07204200 C(6) 5.37614600 9.29002100 3.25686200 C(6) 4.68261100 10.28528800 2.57127900 H(6) 4.75542200 11.32027000 2.88141200 C(6) 3.87792300 9.92303700 1.49377700 H(6) 3.32139300 10.68007000 0.95229600 C(6) 3.79670000 8.58292900 1.12752000 H(6) 3.18210200 8.25925900 0.29579300 C(6) 4.52455100 7.64082900 1.85158700 H(6) 4.50685200 6.58557500 1.60879100 N(6) 5.28942600 7.98723000 2.89256600 O(7) 6.04413700 5.62565500 8.20043700 O(8) 6.55424200 5.40698700 5.52278800 O(9) 3.44948200 4.12920900 7.98369200 O(10) 9.46344200 5.38778100 5.81063400 O(11) 6.55625700 6.49377500 10.86765000 O(11) 6.55150300 4.25434700 10.45832200 C(11) 6.71957600 5.26573700 11.15476100 O(12) 5.92441300 5.24268800 2.74567000 O(12) 7.05119500 3.50364500 3.68613100 C(12) 6.42835300 4.07569100 2.77958900 O(13) 7.94693600 3.60457100 7.39653600 O(13) 5.80886200 2.98633000 6.89386200 C(13) 7.00710400 2.79154800 7.20367000 O(14) 3.70148600 7.13210100 10.40458100 O(14) 3.19012400 4.91705700 10.52899500 C(14) 3.14241200 6.11363000 10.88178500 O(15) 9.95746500 7.59085300 4.43746100 O(15) 8.27688900 7.02098300 3.01566300 C(15) 9.25518300 7.69979100 3.40179700 O(16) -0.63515000 5.54028300 5.86819900 O(16) 1.02756200 4.37532800 6.88041400 C(16) 0.16690800 5.29247100 6.78509200 H(7) 6.18564500 4.95713600 8.92009700 H(8) 6.82712800 4.60710900 5.00398600 H(9) 3.46066600 4.50872800 8.90493700 H(9) 2.52878200 4.29180400 7.63421100 H(10) 10.26650400 5.21677000 6.32711500 H(10) 9.64359500 6.23958200 5.29905500 C(15) 9.69335900 8.88105800 2.47270700 F(15) 9.69697400 10.06391900 3.15092600 F(15) 10.95621300 8.69457800 1.99790500 F(15) 8.88664500 9.04825700 1.39819400 C(14) 2.26347200 6.43338800 12.13709100 F(14) 3.04360500 6.84858100 13.17814900 F(14) 1.37601300 7.43575600 11.88811500 F(14) 1.54617900 5.37478600 12.58242700 C(16) 0.11213800 6.24119800 8.03697900 F(16) -0.18512000 5.54856800 9.17546200 F(16) 1.31098600 6.85570800 8.26098200 F(16) -0.81112500 7.23022000 7.93208400 C(12) 6.25436500 3.28612100 1.44385100 F(12) 5.20364700 3.70873500 0.70479100 F(12) 7.37190300 3.43452000 0.67864600 F(12) 6.09006000 1.96130900 1.66293300 C(13) 7.43171700 1.30424300 7.39329300 F(13) 6.43107100 0.43240300 7.14686900 F(13) 7.85617100 1.08576700 8.66660600 F(13) 8.46130100 0.98468200 6.56642800 C(11) 7.15741000 5.03591600 12.63565000 F(11) 7.93415100 3.93629700 12.76678100 F(11) 7.84187300 6.08007000 13.15750900 F(11) 6.05418900 4.84789600 13.41295400 *