Orca 5.0.3 RELEASE 1 2 16s8p4d2f1g 7s4p2d1f 8s4p4d2f1g 4s4p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H C H 1 1 1 1 1 1 2 2 2 2 2 1 2 84.0749 AuxInfo=1/0/N:6,2,1,5,12,4,3/E:(3,4)(5,6)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3/rA:13nC3C3C3C3C3C2HHHHHC3H/rB:s1;;s3;s2s4;s3;s4;s5;s6;s1;s2;s1s3;s12;/rC:-.7807,-1.4749,.1719;-1.6848,-.4212,.0542;1.0466,.1296,.3307;.0982,1.1752,.2086;-1.25,.9046,.0721;2.4575,.3312,.4746;.4533,2.1974,.2244;-1.9673,1.7086,-.0204;2.6315,1.4237,.4695;-1.1365,-2.4957,.1559;-2.7407,-.6331,-.0528;.5682,-1.2014,.3085;1.3,-1.9914,.4023; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.650000 ScalDFX 0.350000 ScalDFC 0.640000 ScalLDAC 0.640000 Perturbative correction 0.360000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2762 RIJ-COSX (HFX calculated with COS-X)) on IntName B2GPPLYP HFTyp RHF Charge 0 Mult 1 NEL 48 Dim 639 ENuc 251.1085671768 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 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 Smallest eigenvalue 4.440e-09 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 1 Smallest eigenvalue above threshold 3.944e-08 Time for construction of square roots 0.033 sec Total time needed 0.090 sec 0 1 RKS RI-B2GP-PLYP D4 RIJCOSX def2-QZVPPD AutoAux TightSCF DEFGRID3 pal nproc 4 84.0749 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