%mem=10GB %nprocshared=7 #p b3lyp/gen scrf=(smd,solvent=toluene) 5D 7F nosymm empiricaldispersion=gd3 int(acc2e=11,grid=ultrafine) scf(MaxCycle=256) Title 0 1 C -4.003654 -5.177618 -0.135606 C -2.645711 -5.339100 0.060859 C -1.805046 -4.202336 0.078464 C -2.422913 -2.941504 -0.111573 C -4.519095 -3.877456 -0.315106 C -0.383625 -4.267209 0.271648 C -1.618497 -1.742634 -0.102322 C -0.218221 -1.840785 0.087872 C 0.376615 -3.134853 0.275559 C 0.522972 -0.637714 0.086624 H 1.599627 -0.670863 0.230718 C -0.132610 0.564308 -0.096965 C -1.528072 0.562902 -0.274391 H 0.076261 -5.241261 0.415048 H -4.675663 -6.029404 -0.154404 H -2.214315 -6.326637 0.201592 H -5.581298 -3.710385 -0.471606 H 1.451619 -3.191518 0.422772 H 0.405546 1.506177 -0.103523 H -2.078351 1.487080 -0.417102 N -2.253716 -0.553331 -0.276942 N -3.754561 -2.794517 -0.303463 Cu -4.286740 -0.595200 -0.484310 C -5.951882 0.190003 -0.672142 C -7.063814 0.706441 -0.799407 C -8.348709 1.310521 -0.942733 C -8.886715 1.580397 -2.220554 C -9.119955 1.656695 0.188984 C -10.140473 2.172838 -2.356895 H -8.304854 1.320168 -3.100214 C -10.373294 2.248255 0.044778 H -8.720146 1.454119 1.178573 C -10.891700 2.510308 -1.226983 H -10.533471 2.372610 -3.351009 H -10.949355 2.505697 0.930474 H -11.869299 2.972675 -1.336129 H 0 S 3 1.00 34.0613410 0.60251978D-02 5.1235746 0.45021094D-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 P 1 1.00 0.95774129632D-01 1.0000000 D 1 1.00 1.05700000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352D-03 2035.2333680 0.17232738252D-02 463.22562359 0.89255715314D-02 131.20019598 0.35727984502D-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028D-01 1.0000000 S 1 1.00 0.48475401370D-01 1.0000000 P 4 1.00 34.697232244 0.53333657805D-02 7.9582622826 0.35864109092D-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 .46445822433 P 1 1.00 0.10056823671 .24955789874 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 D 1 1.00 0.90985336424D-01 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991D-03 2957.8958745 0.16960708803D-02 673.22133595 0.87954603538D-02 190.68249494 0.35359382605D-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 S 1 1.00 0.68441605847D-01 1.0000000 P 4 1.00 49.200380510 0.55552416751D-02 11.346790537 0.38052379723D-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 .45843153697 P 1 1.00 0.14260826011 .24428771672 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 D 1 1.00 0.12829642058 1.0000000 F 1 1.00 1.09300000 1.0000000 **** Cu 0 S 8 1.00 377518.7992300 0.22811766128D-03 56589.9843110 0.17688035931D-02 12878.7117060 0.91993460227D-02 3645.3752143 0.37411016434D-01 1187.0072945 0.12189873737 426.46421902 0.28983900714 165.70660164 0.41531872174 65.598942707 0.21905799287 S 4 1.00 414.41265811 -0.24682525053D-01 128.32056039 -0.11716827406 20.622089750 0.55301315941 8.7821226045 0.52242718609 S 2 1.00 13.741372006 -0.22736061821 2.2431246833 0.71761210873 S 1 1.00 0.89370549079 1.0000000 S 1 1.00 0.10836699534 1.0000000 S 1 1.00 0.38806178058D-01 1.0000000 P 6 1.00 2034.7596692 0.23524822298D-02 481.90468106 0.19134070751D-01 154.67482963 0.90171105278D-01 57.740576969 0.26063284735 23.099052811 0.42093485770 9.3882478591 0.24344615121 P 3 1.00 37.596171210 -0.28991094530D-01 5.1240690810 0.54919083831 2.0119996085 0.93793330488 P 1 1.00 0.73860686002 1.0000000 P 1 1.00 0.2711000 1.0000000 P 1 1.00 0.0995400 1.0000000 P 1 1.00 0.34015997020D-01 1.0000000 D 4 1.00 74.129460637 0.14363216676D-01 21.359842587 0.86628177096D-01 7.4995240537 0.25631430541 2.7601394169 0.40374062368 D 1 1.00 0.95362061236 .39427042447 D 1 1.00 0.28420862520 .23091146816 D 1 1.00 0.0850000 1.0000000 F 1 1.00 4.9360000 1.0000000 F 1 1.00 1.2090000 1.0000000 G 1 1.00 3.2450000 1.0000000 ****