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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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOH-H2O2 HFTyp UHF Charge 0 Mult 3 NEL 614 Dim 1784 ENuc 19351.2137729797 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) 5.000e-05 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Fe1 We will now do a high-spin calculation with Ms= 1.0 and then try to converge to the broken symmetry state with Ms= 0.0 UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ pal nprocs 64 %basis newgto Fe "def2-TZVP" end newgto O "def2-TZVP" end newgto N "def2-TZVP" end end 26 26 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 1 1 6 6 1 1 6 6 7 7 6 6 7 7 6 6 6 6 6 6 1 1 6 6 1 1 6 6 6 6 1 1 6 6 7 7 7 1 1 1 1 8 1 8 8 1 1 1166.486900000001 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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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOH-H2O2 HFTyp UHF Charge 0 Mult 1 NEL 614 Dim 1784 ENuc 19351.2137729797 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 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 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 4679 RIJ-COSX (HFX calculated with COS-X)) on IntName FeOH-H2O2 HFTyp UHF Charge 0 Mult 1 NEL 614 Dim 1784 ENuc 19247.4918303444 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 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 UKS RIJCOSX DEF2-SVP DEF2/J B3LYP D3BJ Opt Freq MORead moinp "start.gbw" pal nprocs 64 %basis newgto Fe "def2-TZVP" end newgto O "def2-TZVP" end newgto N "def2-TZVP" end end 26 26 6 6 7 7 6 6 6 6 6 6 1 1 6 6 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1166.486900000001 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1166.486900000001 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5.5026 5.5194 5.9930 5.9809 6.0301 6.0237 1.0156 1.0103 5.9584 5.9550 1.0184 1.0129 5.9587 5.9556 6.0299 6.0232 1.0159 1.0112 5.9968 5.9825 7.5624 7.5464 5.4994 5.5188 7.2713 7.3739 5.4605 5.5186 5.9866 5.9841 6.0345 6.0228 1.0170 1.0111 5.9577 5.9560 1.0180 1.0129 5.9561 5.9554 1.0184 1.0128 6.0340 6.0228 1.0167 1.0103 5.9881 5.9820 7.6908 7.5458 5.4214 5.5185 7.3227 7.3764 5.4817 5.5194 5.9902 5.9819 6.0341 6.0242 1.0162 1.0114 5.9558 5.9554 1.0185 1.0133 5.9569 5.9554 1.0182 1.0131 6.0366 6.0241 1.0182 1.0107 5.9743 5.9823 7.5667 7.5464 5.4856 5.5183 7.3096 7.3756 5.5019 5.5199 5.9925 5.9824 6.0329 6.0236 1.0169 1.0109 5.9580 5.9556 1.0188 1.0133 5.9583 5.9558 6.0300 6.0236 1.0154 1.0115 5.9956 5.9820 7.5638 7.5451 6.7530 1.0185 1.0132 1.0186 1.0135 8.5950 0.6981 8.3412 8.3576 0.6868 0.6504 26.0000 26.0000 6.0000 6.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 7.0000 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1.2402 1.3561 1.2324 0.9777 1.3469 0.9780 1.3575 0.9778 1.3446 0.9781 1.3345 1.3468 0.9778 1.3576 0.9782 0.9770 1.3654 0.9776 1.3565 0.1190 0.8919 0.1340 0.8859 0.8913 0.8036 0 1 0 4 0 30 0 58 0 86 0 110 0 115 1 5 1 31 1 59 1 87 1 110 2 4 2 24 2 108 3 5 3 25 3 109 4 6 4 110 5 7 6 8 6 26 7 9 7 27 8 10 8 24 9 11 9 25 10 12 10 14 11 13 11 15 14 16 14 18 15 17 15 19 18 20 18 111 19 21 19 112 20 22 20 24 21 23 21 25 26 28 27 29 28 30 28 52 29 31 29 53 30 32 30 110 31 33 32 34 32 54 33 35 33 55 34 36 34 52 35 37 35 53 36 38 36 40 37 39 37 41 40 42 40 44 41 43 41 45 44 46 44 48 45 47 45 49 48 50 48 52 49 51 49 53 54 56 55 57 56 58 56 80 57 59 57 81 58 60 58 110 59 61 60 62 60 82 61 63 61 83 62 64 62 80 63 65 63 81 64 66 64 68 65 67 65 69 68 70 68 72 69 71 69 73 72 74 72 76 73 75 73 77 76 78 76 80 77 79 77 81 82 84 83 85 84 86 84 106 85 87 85 107 86 88 86 110 87 89 88 90 88 108 89 91 89 109 90 92 90 106 91 93 91 107 92 94 92 96 93 95 93 97 96 98 96 100 97 99 97 101 100 102 100 113 101 103 101 114 102 104 102 106 103 105 103 107 110 115 115 116 115 120 117 118 117 119 118 120 -0.458002561 -6140.896867946515 0.511839321 -0.214380825 0.297458496 2.604924857 -3.291737747 -0.686812889 6.345887316 -9.433843969 -3.087956653 SCF 3.177368375 8.076228582 298.15 1.00 1201.80 -6140.89686795 0.88326759 0.05875973 0.00141627 0.00141627 -6139.95200809 0.06159227 0.88326759 0.94485986 -6139.95200809 0.00094421 -6139.95106388 0.00000000 0.10256910 0.01934338 0.02239267 0.14430515 -6139.95106388 -0.14430515 -6140.09536903 0.80149891