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(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 300 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 PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 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 RI-approximation to the Coulomb term is turned on functions 3681 RIJ-COSX (HFX calculated with COS-X)) on IntName Irppy2dtbbpy-1oxH HFTyp RHF Charge 2 Mult 1 NEL 384 Dim 779 ENuc 8692.9399633833 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. 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(charges/Ang^2) Epsilon function type CPCM C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 7019 Cavity Volume 5029.1375 Cavity Surface-area 2289.4896 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! 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0.9128 1.3497 0.9625 1.3420 0.9627 1.3903 0.9511 1.3511 1.0523 1.4129 1.2648 0.9323 1.4007 0.9525 1.3469 0.9528 1.4225 0.8568 0.1320 1.3489 0.4696 0.4567 0.6354 0.6314 1.0410 1.1126 1.0436 1.1999 1.2051 1.2075 0.9121 0.8229 0.9088 0.9006 0.8334 0.9091 0.9417 0.9469 0.9458 0.9396 0.9282 0.9300 0.9456 0.9473 0.9408 0.8912 0.8243 0.8775 0 1 0 2 0 52 0 53 2 3 2 57 3 4 3 59 4 5 4 6 6 7 6 53 7 8 7 54 8 9 8 10 10 11 10 85 11 12 11 58 12 13 12 52 12 54 14 15 14 23 14 52 15 16 15 17 15 52 17 18 17 19 19 20 19 21 21 22 21 23 23 24 24 25 24 55 25 26 25 27 27 28 27 29 29 30 29 31 31 32 31 52 31 55 33 34 33 42 33 52 34 35 34 36 36 37 36 38 38 39 38 40 40 41 40 42 42 43 43 44 43 56 44 45 44 46 46 47 46 48 48 49 48 50 50 51 50 52 50 56 52 53 52 54 52 55 52 56 59 69 59 73 59 77 60 61 60 65 60 81 61 62 61 63 61 64 65 66 65 67 65 68 69 70 69 71 69 72 73 74 73 75 73 76 77 78 77 79 77 80 81 82 81 83 81 84 -0.136420454 -19597.232716393759 -71.014980356 61.768593293 -9.246387063 3.305392140 -9.607143439 -6.301751299 19.238428956 -14.802212421 4.436216535 SCF 12.036933177 30.595452675 298.15 1.00 770.02 -19597.23271639 0.71724424 0.03909934 0.00141627 0.00141627 -19596.47354027 0.04193188 0.71724424 0.75917612 -19596.47354027 0.00094421 -19596.47259606 0.00000000 0.07050367 0.01811383 0.02176219 0.11037970 -19596.47259606 -0.11037970 -19596.58297576 0.64974064