%nprocshared=12 %mem=24GB #p genecp scrf=(smd,solvent=dichloromethane) nosymm pop=full empiricaldispersion=gd3 gfinput gfprint m06 scf=(maxcyc=400,xqc) CoSCF3-t_bs2 0 3 27 0.371784000 0.490964000 0.356027000 7 0.176320000 2.064705000 -1.053567000 6 -0.776653000 2.223313000 -1.975703000 1 -1.543004000 1.450532000 -2.014286000 6 -0.802101000 3.300499000 -2.847130000 1 -1.595464000 3.391359000 -3.584378000 6 0.213744000 4.247514000 -2.745567000 1 0.237224000 5.105592000 -3.414770000 6 1.192246000 4.098980000 -1.774937000 1 1.979622000 4.842291000 -1.671789000 6 1.146691000 2.995101000 -0.919646000 6 2.060530000 2.755205000 0.199859000 6 3.118046000 3.615104000 0.523473000 1 3.326394000 4.487910000 -0.095529000 6 3.902208000 3.369570000 1.642913000 1 4.724880000 4.039054000 1.888544000 6 3.618053000 2.276724000 2.460076000 1 4.214836000 2.092824000 3.353311000 6 2.567550000 1.414941000 2.142375000 1 2.354204000 0.570674000 2.798818000 6 1.801921000 1.626469000 0.999957000 6 0.541990000 -0.887972000 -1.531809000 6 1.679476000 -0.882557000 -0.682977000 6 1.279492000 -1.433054000 0.599016000 6 -0.104905000 -1.718683000 0.531268000 6 -0.579315000 -1.305157000 -0.755712000 6 0.563150000 -0.497976000 -2.968830000 1 -0.443497000 -0.390510000 -3.390499000 1 1.080469000 -1.264271000 -3.566055000 1 1.101730000 0.445815000 -3.134893000 6 3.067230000 -0.552889000 -1.111315000 1 3.533429000 -1.408860000 -1.623077000 1 3.710925000 -0.286477000 -0.264173000 1 3.082340000 0.289750000 -1.816918000 6 2.175588000 -1.830265000 1.719444000 1 3.145198000 -1.321260000 1.679435000 1 2.376691000 -2.912250000 1.684254000 1 1.722418000 -1.621951000 2.699627000 6 -0.891235000 -2.374976000 1.614673000 1 -0.451250000 -3.351740000 1.864838000 1 -1.930620000 -2.548561000 1.315930000 1 -0.908773000 -1.779166000 2.537642000 6 -1.977996000 -1.463505000 -1.245846000 1 -2.711299000 -1.275841000 -0.452945000 1 -2.150512000 -2.485290000 -1.616812000 1 -2.202448000 -0.779240000 -2.074075000 16 -0.880735000 1.387334000 2.054923000 6 -2.565070000 1.023805000 1.573156000 9 -2.808430000 1.247957000 0.266974000 9 -2.946917000 -0.247655000 1.799909000 9 -3.434314000 1.793823000 2.250458000 -Co 0 S 1 1.00 7.1760000 1.0000000 S 1 1.00 2.0090000 1.0000000 S 1 1.00 0.8055000 1.0000000 S 1 1.00 0.1070000 1.0000000 S 1 1.00 0.0375000 1.0000000 P 1 1.00 21.3900000 1.0000000 P 1 1.00 2.6500000 1.0000000 P 1 1.00 0.8619000 1.0000000 P 1 1.00 0.0800000 1.0000000 P 1 1.00 0.0230000 1.0000000 D 3 1.00 39.2500000 0.0361541 10.7800000 0.1896744 3.4960000 0.4524981 D 1 1.00 1.0660000 1.0000000 D 1 1.00 0.2606000 1.0000000 F 1 1.00 2.7800000 1.0000000 **** -Ag 0 S 1 1.00 2.9500000 1.0000000 S 1 1.00 2.1490000 1.0000000 S 1 1.00 0.6684000 1.0000000 S 1 1.00 0.0997000 1.0000000 S 1 1.00 0.0347000 1.0000000 P 1 1.00 6.5530000 1.0000000 P 1 1.00 1.5650000 1.0000000 P 1 1.00 0.5748000 1.0000000 P 1 1.00 0.0833000 1.0000000 P 1 1.00 0.0252000 1.0000000 D 2 1.00 3.3910000 0.1396938 1.5990000 0.4744421 D 1 1.00 0.6282000 1.0000000 D 1 1.00 0.2108000 1.0000000 F 1 1.00 1.6110000 1.0000000 **** -I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** -N -C -H -O -Cl -S -B -Br -F 0 6-311++g** **** -CO 0 CO-ECP 2 10 d potential 3 1 434.1076104 -10.0000000 2 78.8402758 -66.7240276 2 19.6037749 -11.7192243 s-d potential 4 0 151.2307582 3.0000000 1 169.6790026 20.1553110 2 64.9909423 413.3762244 2 12.5076287 133.8727705 p-d potential 4 0 92.7319924 5.0000000 1 121.1910183 6.1892353 2 48.6265909 326.3215919 2 11.9966971 73.8788970 -AG 0 AG-ECP 3 28 f potential 5 0 568.7006237 -0.0587930 1 162.3579066 -20.1145146 2 51.1025755 -104.2733114 2 16.9205822 -40.4539787 2 6.1669596 -3.4420009 s-f potential 5 0 76.0974658 2.9861527 1 15.3327359 35.1576460 2 18.7715345 450.1809906 2 13.3663294 -866.0248308 2 9.8236948 523.1110176 p-f potential 5 0 56.3318043 4.9640671 1 69.0609098 21.5028219 2 19.2717998 546.0275453 2 12.5770654 -600.3822556 2 8.7956670 348.2949289 d-f potential 5 0 53.4641078 3.0467486 1 40.1975457 23.3656705 2 11.9086073 777.2540117 2 9.7528183 -1238.8602423 2 8.1788997 608.0677121 -I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657