Orca 3.0.1 RELEASE 1 2 3 17s11p7d1f 11s6p2d1f 5s1p 6s4p4d1f 5s3p2d1f 3s1p 0 1 2 3 Fe O H H 1 2 3 3 71.8444 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 1 Mult 4 NEL 35 Dim 88 ENuc 84.4492814110 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 3.162e-03 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.073 sec 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 1 Mult 4 NEL 35 Dim 88 ENuc 87.6750290213 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 2.634e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.004 sec 1 4 PBE0 def2-TZVP TightSCF Opt Freq PAL NPROCS 8 END 71.8444 71.8444 71.8444 71.8444 71.8444 71.8444 71.8444 71.8444 -1339.458143853282 -1339.458812211579 -1339.461219354337 -1339.461552157920 -1339.461596279593 -1339.461597413516 -1339.461598076739 -1339.461598693521 -1339.461599000286 0.00 0.00 0.00 0.00 0.00 0.00 104.71 135.48 685.85 905.54 931.00 4051.41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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162.2732 162.4371 169.2980 169.6132 188.4046 1177.6399 UP 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 75 76 77 78 79 80 81 82 83 84 85 86 87 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -6984.7923 -827.5577 -714.5708 -713.9183 -713.9101 -530.0752 -101.6331 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0.9827 0.9829 2.3974 1.9352 0.9827 0.9829 2.3036 0.3465 0.0000 0.0000 1.9185 0.2393 0.2395 0.7350 0 1 0 2 0 3 2 3 -1339.461599096615 -2.17080 0.70625 -1.46455 2.37810 -0.75838 1.61972 0.12667 -0.00014 0.12653 2.18733 5.55975 298.15 1.00 73.86 -1339.46159910 0.01552342 0.00161399 0.00141627 0.00141627 -1339.44162914 0.00444653 0.01552342 0.01996995 -1339.44162914 0.00094421 -1339.44068493 -1339.44068493 -0.03039682 -1339.47108175 -0.00948266