Orca 5.0.3 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 1 1 1 1 2 2 2 2 2 2 2 2 2 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/CRV:4.3/rA:13nC3CCCHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;s2;/rC:0,0,-.201;.0506,1.4804,-.3836;-1.3074,-.6964,-.3836;1.2568,-.7841,-.3836;-1.5536,-.8275,-1.453;-2.134,-.1302,.0601;-1.2988,-1.6982,.06;1.4935,-.9318,-1.453;1.1798,-1.7829,.0602;2.1201,-.2756,.06;.0601,1.7593,-1.453;.9542,1.9132,.0602;-.8213,1.9738,.0602; 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 0.690000 ScalDFX 0.310000 ScalDFC 0.670000 ScalLDAC 0.670000 Perturbative correction 0.330000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1859 RIJ-COSX (HFX calculated with COS-X)) on IntName PBE-QIDH-D4_tbu HFTyp UHF Charge 0 Mult 2 NEL 33 Dim 498 ENuc 125.4078845605 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 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 100 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 TolErr 5.000e-07 Smallest eigenvalue 5.686e-05 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.070 sec 0 2 RKS RI-PBE-QIDH RIJCOSX def2-QZVP AutoAux TightSCF DEFGRID3 D4 MaxCore 4000 pal nproc 4 scf MaxIter=100 method D3S6 0.610 D3A1 0.402 D3S8 0.665 D3A2 5.941 48.0428 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