Orca 6.0.1 RELEASE 1 2 3 4 5 6 7 17s12p7d2f1g 17s12p7d2f1g 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 6s5p4d2f1g 6s5p4d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 Cu Ni Ni N N N N N C H C H C H C H C C C H C H C C H C C C H C H C H C H O H O O C C F F F O O C C F F F O O C C F F F O O C C F F F O O C C F F F O H H 1 2 2 3 3 3 3 3 4 5 4 5 4 5 4 5 4 4 4 5 4 5 4 4 5 4 4 4 5 4 5 4 5 4 5 6 5 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 6 4 4 7 7 7 6 5 5 1040.213348 AuxInfo=1/0/N:13,30,11,32,15,28,19,9,34,21,24,17,27,18,26,23,4,8,5,6,7;40,41,42,43,44,38,39;47,48,49,50,51,45,46;54,55,56,57,58,52,53;61,62,63,64,65,59,60;68,69,70,71,72,66,67;1;3;2;73;36/E:;5*(3,4,5)(6,7);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;3*1.3,6-1,7-1;2*1.3,6-1,7.1;;;;;1.1/rA:75nCuNiNiNNNNNC3HC3HC3HC3HC3C3C3HC3HC3C3HC3C3C3HC3HC3HC3HO4HOOC3CFFFOOC3CFFFOOC3CFFFOO1C3CFFFOO1C3CFFFO3HH/rB:;;s2;s2;s1;;s1;s4;s9;s9;s11;s11;s13;s13;s15;s4s15;s5s17;s18;s19;s7s19;s21;s5s6s7;s7;s24;s6s24;s8s26;s27;s28;s28;s30;s30;s32;s8s32;s34;s1s2s3;s36;s1;s3;s38s39;s40;s41;s41;s41;s3;s2;s45s46;s47;s48;s48;s48;s2;s3;s52s53;s54;s55;s55;s55;s2;;s59s60;s61;s62;s62;s62;s3;;s66s67;s68;s69;s69;s69;s3;s73;s73;/rC:11.049,4.7759,18.0804;9.5914,8.0418,18.143;8.2782,5.1313,19.4067;9.3314,9.9711,17.47;10.7751,8.039,16.4481;11.5451,5.7669,16.452;12.088,7.0435,14.7094;12.1174,3.3279,17.1583;8.6045,10.9118,18.0817;8.0882,10.5964,18.9806;8.5153,12.2158,17.5965;7.9121,12.9454,18.1245;9.2106,12.5498,16.4382;9.1675,13.5557,16.035;9.969,11.5726,15.799;10.523,11.8125,14.9;10.0084,10.2866,16.3409;10.7695,9.1807,15.745;11.4399,9.2859,14.5007;11.4305,10.208,13.9372;12.0976,8.2049,13.9886;12.6273,8.1942,13.045;11.4175,6.9858,15.9411;12.645,5.8066,14.4711;13.2204,5.6004,13.5832;12.3022,5.0366,15.5599;12.6043,3.668,15.9379;13.3263,2.7644,15.1608;13.7021,3.063,14.1888;13.55,1.4849,15.6601;14.1085,.7624,15.0748;13.0501,1.1444,16.9161;13.2046,.1582,17.3378;12.336,2.0961,17.637;11.9248,1.8863,18.6169;9.9332,6.1691,18.8754;10.39,6.4367,19.7263;11.3675,3.9088,19.8422;9.3425,4.1361,20.8672;10.5386,3.7944,20.7891;11.1541,3.1153,22.0496;11.6619,1.8947,21.7422;10.2554,2.9451,23.0393;12.1724,3.8654,22.5438;6.9485,5.8937,18.0472;8.0865,7.4664,16.8532;7.1558,6.6592,17.0762;6.0925,6.5421,15.9419;6.3564,5.4423,15.1803;6.0845,7.6102,15.1146;4.8387,6.3982,16.4323;8.3155,8.422,19.723;7.7326,6.4998,20.8133;7.8298,7.7399,20.6571;7.2658,8.6137,21.8197;6.3573,9.5122,21.3584;6.6624,7.8898,22.7858;8.2673,9.3218,22.408;11.1458,8.8013,19.3089;11.1956,7.227,20.9508;11.4926,8.3179,20.4241;12.4166,9.2775,21.2372;13.4815,9.6902,20.5007;12.9035,8.711,22.3634;11.7325,10.3944,21.6117;8.888,3.8149,17.9216;7.0599,2.4846,17.7628;8.1417,2.9496,17.3666;8.6891,2.394,16.0154;9.3712,3.3274,15.3092;9.54,1.3548,16.2417;7.6981,1.9336,15.2202;6.6422,3.9298,19.9654;5.8467,4.474,19.8462;6.6452,3.3017,19.1862;/R:/0/N:30,13,32,11,28,15,19,34,9,21,24,27,17,18,26,61,68,40,47,54,23,62,69,41,48,55,1,63,64,65,70,71,72,42,43,44,49,50,51,56,57,58,7,8,4,6,5,2,3,60,67,73,38,59,66,46,52,39,45,53,36/E:(19,20)(25,26)(28,29,30)(31,32,33)(34,35,36)(37,38,39,40,41,42)(56,57)(59,60)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.4,48.6,49.6,50.1,51.1,52.3,61.4 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 3265 RIJ-COSX (HFX calculated with COS-X)) on IntName CuNiNi_Cu_5mem_Ni2-6mem HFTyp UHF Charge 0 Mult 6 NEL 521 Dim 2186 ENuc 14777.3717927710 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 29 28 28 7 7 7 7 7 6 1 6 1 6 1 6 1 6 6 6 1 6 1 6 6 1 6 6 6 1 6 1 6 1 6 1 8 1 8 8 6 6 9 9 9 8 8 6 6 9 9 9 8 8 6 6 9 9 9 8 8 6 6 9 9 9 8 8 6 6 9 9 9 8 1 1 1040.213348 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0 6 UKS b3lyp d3bj def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 maxcore 4500 pal nprocs 16 nbo nbokeylist="$nbo file=./CuNiNi_Cu_5mem_Ni2-6mem nbo npa aonbo=c archive nbosum MEMORY=4500mb 1040.213348 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1.9182 2.0662 4.2213 4.4646 1.0969 1.1404 1.1040 1.7618 2.1179 4.2938 4.3421 1.0843 1.0891 1.1531 2.1197 1.0325 1.0815 2.0570 1.6341 1.5182 3.0591 2.9548 3.1357 3.5406 3.1797 3.9777 1.0115 3.8983 0.9893 3.9531 0.9924 3.9703 1.0099 3.9220 3.9534 3.9394 1.0095 3.9318 0.9953 4.0554 3.9108 0.9915 3.8155 3.9364 3.9855 1.0047 3.9755 0.9917 3.9123 0.9903 3.9865 1.0150 1.5305 1.0348 2.0084 2.0788 4.1131 4.4752 1.1023 1.1565 1.1319 1.9823 1.9597 4.2374 4.4657 1.1074 1.1196 1.1335 1.8712 2.0426 4.2060 4.4374 1.0984 1.1475 1.1174 1.9154 2.0662 4.2212 4.4646 1.0969 1.1404 1.1040 1.7604 2.1179 4.2937 4.3421 1.0843 1.0891 1.1531 2.1176 1.0325 1.0815 0.4679 1.4643 1.5184 0.0030 0.0022 0.0039 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.0000 0.0059 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0017 0.0021 0.0001 0.0001 0.0000 0.0000 0.0000 0.0022 0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.5311 0.4332 0.4267 0.4390 0.3096 0.2008 0.1092 0.2890 0.1645 0.3167 0.1733 0.2603 0.2147 0.2730 0.1276 0.2652 1.4434 1.2638 1.3845 1.3468 1.3836 1.1425 1.1863 1.0834 1.1779 1.2648 1.4390 0.9513 1.3806 0.9564 1.4147 0.9533 1.4392 0.9487 1.3984 1.0705 1.2487 0.9408 1.5994 0.9385 0.8979 1.5678 1.0517 1.4235 0.9532 1.4502 0.9522 1.4115 0.9558 1.4020 0.9539 0.8545 0.1684 1.4469 1.6883 0.9702 1.1007 1.1706 1.1374 1.6317 1.5757 0.9735 1.1037 1.1343 1.1442 1.5238 1.6482 0.9694 1.0896 1.1627 1.1214 1.4927 1.7196 0.9675 1.1083 1.1609 1.1145 1.4882 1.8143 0.1544 0.9537 1.0636 1.0590 1.1703 0.9907 0.8886 0 5 0 7 0 35 0 37 1 3 1 4 1 35 1 45 1 51 1 58 2 35 2 38 2 44 2 52 2 65 2 72 3 8 3 16 4 17 4 22 5 22 5 25 6 20 6 22 6 23 7 26 7 33 8 9 8 10 10 11 10 12 12 13 12 14 14 15 14 16 16 17 17 18 18 19 18 20 20 21 23 24 23 25 25 26 26 27 27 28 27 29 29 30 29 31 31 32 31 33 33 34 35 36 36 59 37 39 38 39 39 40 40 41 40 42 40 43 44 46 45 46 46 47 47 48 47 49 47 50 51 53 52 53 53 54 54 55 54 56 54 57 58 60 59 60 60 61 61 62 61 63 61 64 65 67 66 67 66 74 67 68 68 69 68 70 68 71 72 73 72 74 -0.212086782 -8330.858232342742 16.913103995 -12.181837623 4.731266372 13.715350051 -11.704314435 2.011035617 -38.546452740 30.267432544 -8.279020196 SCF 9.745323040 24.770642611