%nprocshared=24
%mem=120GB
#p b3lyp genecp scf=xqc scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 integral=grid=UltraFine

LRR_LSS_LRR_SP

2 1
 Cu	 4.633116000	 9.746148000	 15.442055000
 Cu	 2.558507000	 10.591108000	 9.374772000
 O	 4.845823000	 6.174806000	 17.713269000
 O	 8.607478000	 8.445662000	 15.840834000
 O	 1.546826000	 12.245402000	 14.154732000
 O	-0.093864000	 10.610884000	 12.609713000
 O	 4.549137000	 12.947940000	 6.541180000
 O	 3.738196000	 8.287727000	 6.050119000
 N	 4.343228000	 7.908427000	 16.381313000
 N	 6.632110000	 9.442329000	 15.483584000
 N	 3.215086000	 11.056575000	 15.062171000
 N	 1.160158000	 10.814324000	 10.760885000
 N	 3.850229000	 11.880797000	 8.387455000
 N	 2.967088000	 9.165510000	 7.963779000
 C	 3.023884000	 7.466834000	 16.900239000
 H	 2.407780000	 7.169296000	 16.047489000
 C	 3.389449000	 6.239220000	 17.777067000
 H	 3.107160000	 6.347708000	 18.825701000
 H	 2.998979000	 5.298972000	 17.382921000
 C	 5.251996000	 7.164454000	 16.895464000
 C	 6.754057000	 7.200932000	 16.686735000
 C	 7.268675000	 8.438605000	 15.971424000
 C	 8.975028000	 9.686439000	 15.169739000
 H	 9.549140000	 9.426192000	 14.278757000
 H	 9.597491000	 10.263274000	 15.856652000
 C	 7.615422000	 10.368478000	 14.862265000
 H	 7.536079000	 11.330439000	 15.374799000
 C	 2.337552000	 8.606816000	 17.628935000
 C	 1.096263000	 9.083886000	 17.196595000
 H	 0.608741000	 8.617069000	 16.344729000
 C	 0.478074000	 10.152687000	 17.852970000
 H	-0.488206000	 10.511032000	 17.508127000
 C	 1.100311000	 10.755190000	 18.949020000
 H	 0.620330000	 11.584134000	 19.461851000
 C	 2.345321000	 10.286620000	 19.384473000
 H	 2.834353000	 10.749890000	 20.237170000
 C	 2.960582000	 9.221815000	 18.724966000
 H	 3.929831000	 8.864329000	 19.064691000
 C	 7.453879000	 7.122006000	 18.070687000
 H	 8.537139000	 7.102803000	 17.936115000
 H	 7.147496000	 6.213063000	 18.591905000
 H	 7.191700000	 7.987112000	 18.689630000
 C	 7.131762000	 5.960582000	 15.826883000
 H	 8.215295000	 5.916766000	 15.693970000
 H	 6.656212000	 6.012201000	 14.841279000
 H	 6.801014000	 5.049214000	 16.331364000
 C	 7.325125000	 10.565118000	 13.386778000
 C	 7.134019000	 11.850817000	 12.870446000
 H	 7.186672000	 12.705716000	 13.537105000
 C	 6.876593000	 12.040046000	 11.510015000
 H	 6.743936000	 13.047594000	 11.126306000
 C	 6.800703000	 10.941128000	 10.651256000
 H	 6.589990000	 11.082628000	 9.594314000
 C	 6.997133000	 9.653004000	 11.159914000
 H	 6.953646000	 8.793928000	 10.497517000
 C	 7.255227000	 9.466107000	 12.518286000
 H	 7.402230000	 8.460390000	 12.904956000
 C	 2.280416000	 10.235743000	 12.922759000
 C	 1.868515000	 12.983493000	 15.374713000
 H	 0.968165000	 13.007441000	 15.990674000
 H	 2.145315000	 13.998699000	 15.085749000
 C	 3.018278000	 12.172516000	 16.024641000
 H	 2.689224000	 11.731866000	 16.967474000
 C	 4.323247000	 12.907010000	 16.251316000
 C	 4.899584000	 13.686359000	 15.239844000
 H	 4.392363000	 13.794421000	 14.284676000
 C	 6.127822000	 14.315923000	 15.446404000
 H	 6.559615000	 14.929347000	 14.660025000
 C	 6.804963000	 14.153597000	 16.660013000
 H	 7.761511000	 14.643785000	 16.819484000
 C	 6.242665000	 13.365506000	 17.667703000
 H	 6.760908000	 13.238070000	 18.614343000
 C	 5.005090000	 12.748331000	 17.463545000
 H	 4.562342000	 12.139158000	 18.248143000
 C	 2.368584000	 11.187176000	 14.105807000
 C	 3.623083000	 10.292885000	 12.170078000
 H	 3.627299000	 9.568250000	 11.352381000
 H	 4.435655000	 10.027663000	 12.850688000
 H	 3.814542000	 11.292256000	 11.772292000
 C	 2.026555000	 8.793450000	 13.436093000
 H	 1.923539000	 8.118158000	 12.582106000
 H	 1.120685000	 8.741543000	 14.044832000
 H	 2.880061000	 8.465933000	 14.035589000
 C	 1.117186000	 10.600441000	 12.027135000
 C	-1.041262000	 11.064835000	 11.599471000
 H	-1.333712000	 12.084854000	 11.860770000
 H	-1.910334000	 10.407084000	 11.630033000
 C	-0.238713000	 11.007850000	 10.278750000
 H	-0.279401000	 11.968057000	 9.761361000
 C	-0.606713000	 9.900777000	 9.310815000
 C	-0.664318000	 10.168483000	 7.937952000
 H	-0.494304000	 11.182721000	 7.583218000
 C	-0.937529000	 9.146689000	 7.024605000
 H	-0.980548000	 9.368812000	 5.961762000
 C	-1.164203000	 7.845714000	 7.480693000
 H	-1.386396000	 7.050471000	 6.774498000
 C	-1.107832000	 7.570583000	 8.851515000
 H	-1.284113000	 6.560606000	 9.211454000
 C	-0.821825000	 8.590552000	 9.760088000
 H	-0.763231000	 8.363239000	 10.821790000
 C	 4.260308000	 13.227840000	 8.872628000
 H	 5.186549000	 13.096118000	 9.437731000
 C	 4.533068000	 13.995017000	 7.558490000
 H	 3.739312000	 14.699608000	 7.295992000
 H	 5.498980000	 14.500086000	 7.536276000
 C	 4.072959000	 11.831364000	 7.123795000
 C	 3.813439000	 10.696635000	 6.148161000
 C	 3.512329000	 9.368448000	 6.820077000
 C	 3.397364000	 7.119839000	 6.857442000
 H	 4.332205000	 6.619348000	 7.125608000
 H	 2.779507000	 6.458395000	 6.249620000
 C	 2.660447000	 7.718644000	 8.079986000
 H	 1.577206000	 7.615987000	 7.964988000
 C	 3.212572000	 13.830437000	 9.782471000
 C	 1.906204000	 14.042887000	 9.319741000
 H	 1.655573000	 13.804841000	 8.288423000
 C	 0.924131000	 14.541338000	 10.176504000
 H	-0.085218000	 14.701888000	 9.806953000
 C	 1.238363000	 14.834294000	 11.507714000
 H	 0.474266000	 15.221324000	 12.176316000
 C	 2.538779000	 14.631598000	 11.973207000
 H	 2.790716000	 14.867077000	 13.002575000
 C	 3.520006000	 14.127942000	 11.115125000
 H	 4.528345000	 13.956737000	 11.484396000
 C	 5.023998000	 10.554419000	 5.195708000
 H	 4.819422000	 9.787518000	 4.446554000
 H	 5.927462000	 10.270992000	 5.745858000
 H	 5.207674000	 11.501285000	 4.684679000
 C	 2.536706000	 11.073754000	 5.338346000
 H	 2.319979000	 10.289990000	 4.606620000
 H	 2.699675000	 12.014909000	 4.805990000
 H	 1.675987000	 11.180614000	 6.006339000
 C	 3.071625000	 7.126779000	 9.410236000
 C	 2.208090000	 6.257313000	 10.088309000
 H	 1.232559000	 6.035960000	 9.664103000
 C	 2.592825000	 5.675673000	 11.299594000
 H	 1.914222000	 4.999247000	 11.812406000
 C	 3.843854000	 5.966709000	 11.849834000
 H	 4.144028000	 5.517647000	 12.793220000
 C	 4.706207000	 6.842455000	 11.184011000
 H	 5.673833000	 7.084942000	 11.612800000
 C	 4.323697000	 7.415888000	 9.970044000
 H	 4.992403000	 8.105062000	 9.461550000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

