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) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 8 Parameter 0 : c1 parameter Parameter 1 : c2 parameter Parameter 2 : d parameter Parameter 3 : k1 parameter Parameter 4 : taur parameter Parameter 5 : alphar parameter Parameter 6 : eta parameter Parameter 7 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020) [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 9248 (2020) Functional external parameters 0 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.693360 ScalDFX 0.306640 ScalDFC 0.666670 ScalLDAC 0.666670 Perturbative correction 0.333330 Density functional embedding theory OFF NL short-range parameter 12.300000 RI-approximation to the Coulomb term is turned on functions 1859 RIJ-COSX (HFX calculated with COS-X)) on IntName r2SCAN-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 0.042 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.263 sec 0 2 RKS RIJCOSX def2-QZVP AutoAux TightSCF DEFGRID3 D4 MaxCore 4000 pal nproc 4 method Functional R2SCAN ScalHFX = 0.69336 ScalDFX = 0.30664 ScalGGAC = 0.66667 ScalLDAC = 0.66667 ScalMP2C = 0.33333 scf MaxIter=100 mp2 RI true method D3S6 0.7867 D3A1 0.4001 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