Orca 3.0.1 RELEASE 1 2 3 4 14s9p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 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 Fe N N N C C C C C C H H H H H H H H H H H H H H H N N N C C H C C H C C H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 3 3 4 3 3 4 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 284.0135999999999 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 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 Number of auxiliary basis functions 1301 RIJ-COSX (HFX calculated with COS-X)) on IntName run HFTyp RHF Charge 2 Mult 1 NEL 168 Dim 433 ENuc 2364.5148376365 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 300 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 1.589e-03 Time for diagonalization 0.104 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.166 sec Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.150000 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 Number of auxiliary basis functions 1301 RIJ-COSX (HFX calculated with COS-X)) on IntName run HFTyp RHF Charge 2 Mult 1 NEL 168 Dim 433 ENuc 2369.9094327323 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 300 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 1.574e-03 Time for diagonalization 0.098 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.161 sec 2 1 B3LYP def2-SVP def2-SVP/J Opt RIJCOSX PAL NPROCS 12 END scf MaxIter 300 method ScalHFX = 0.15 ScalDFX = 0.72 ScalGGAC = 0.81 ScalLDAC = 1.00 284.0135999999999 284.0135999999999 284.0135999999999 284.0135999999999 284.0135999999999 -2065.099114413067 -2065.100711689692 -2065.100756903285 -2065.100728344138 -2065.100719137708 -2065.100716283205 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 Fe N N N C C C C C C H H H H H H H H H H H H H H H N N N C C H C C H C C H H H H H H H H H H H H H 0.020689 0.012407 0.012469 0.012847 0.038245 0.036864 0.039052 0.037344 0.037186 0.039781 0.051289 0.028947 0.044679 0.081316 0.029241 0.035141 0.050609 0.051189 0.081569 0.034885 0.045000 0.081040 0.045175 0.034794 0.028586 0.012407 0.012469 0.012847 0.038245 0.037186 0.081569 0.037344 0.039781 0.081316 0.036865 0.039052 0.081040 0.051289 0.035142 0.045175 0.028586 0.028947 0.044679 0.050609 0.034885 0.029241 0.045000 0.051189 0.034794 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 Fe N N N C C C C C C H H H H H H H H H H H H H H H N N N C C H C C H C C H H H H H H H H H H H H H 25.6251 7.2974 7.2987 7.2961 5.9308 5.9083 5.9215 5.9080 5.9079 5.9222 0.9194 0.9623 0.9301 0.8354 0.9624 0.9494 0.9248 0.9226 0.8341 0.9508 0.9284 0.8360 0.9265 0.9505 0.9642 7.2974 7.2987 7.2961 5.9308 5.9079 0.8341 5.9079 5.9222 0.8354 5.9083 5.9215 0.8360 0.9194 0.9494 0.9265 0.9642 0.9623 0.9301 0.9248 0.9508 0.9624 0.9284 0.9226 0.9505 26.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 7.0000 7.0000 7.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 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 0.3749 -0.2974 -0.2987 -0.2961 0.0692 0.0917 0.0785 0.0920 0.0921 0.0778 0.0806 0.0377 0.0699 0.1646 0.0376 0.0506 0.0752 0.0774 0.1659 0.0492 0.0716 0.1640 0.0735 0.0495 0.0358 -0.2974 -0.2987 -0.2961 0.0692 0.0921 0.1659 0.0921 0.0778 0.1646 0.0917 0.0785 0.1640 0.0806 0.0506 0.0735 0.0358 0.0377 0.0699 0.0752 0.0492 0.0376 0.0716 0.0774 0.0495 3.5938 3.3473 3.3535 3.3497 4.0166 4.0130 4.0091 4.0115 4.0100 4.0159 0.9798 0.9908 0.9828 0.9631 0.9906 1.0042 0.9814 0.9818 0.9621 1.0047 0.9818 0.9637 0.9819 1.0044 0.9907 3.3473 3.3535 3.3497 4.0166 4.0100 0.9621 4.0115 4.0159 0.9631 4.0130 4.0091 0.9637 0.9798 1.0042 0.9819 0.9907 0.9908 0.9828 0.9814 1.0047 0.9906 0.9818 0.9818 1.0044 3.5938 3.3473 3.3535 3.3497 4.0166 4.0130 4.0091 4.0115 4.0100 4.0159 0.9798 0.9908 0.9828 0.9631 0.9906 1.0042 0.9814 0.9818 0.9621 1.0047 0.9818 0.9637 0.9819 1.0044 0.9907 3.3473 3.3535 3.3497 4.0166 4.0100 0.9621 4.0115 4.0159 0.9631 4.0130 4.0091 0.9637 0.9798 1.0042 0.9819 0.9907 0.9908 0.9828 0.9814 1.0047 0.9906 0.9818 0.9818 1.0044 -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 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