Orca 3.0.1 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 4s1p 7s4p1d 5s3p2d1f 3s2p1d 2s1p 3s2p1d 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 Ru N N N N N N H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 1 Ru ECP SD(28,MWB) 0 Ru 1 545.4311999999996 Method DFT(GTOs) Exchange PBE XKappa 0.804000 Correlation PBE LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 6.900000 IntName run HFTyp UHF Charge 2 Mult 3 NEL 260 Dim 655 ENuc 4406.8259488324 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.141e-04 Time for diagonalization 0.306 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.084 sec Total time needed 0.391 sec 2 3 PBE0 ECP{def2-SVP} def2-SVP TightSCF D3 PAL NPROCS 8 END 545.4311999999996 -1577.89648265 4406.82594883 -5984.72243148 -10890.30301045 4905.58057897 -3079.65621846 1501.75973582 2.05069835 131.000207237322 129.000235405108 260.000442642430 -158.873613719331 -8.939639868738 -167.813253588069 2.007899 1.0 2.000000 0.007899 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 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