Orca 6.1.0 RELEASE 1 8s4p3d2f 5s4p3d2f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 He He He He He He He He He He He He He He He He 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 64.04163200000002 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nHeHeHeHeHeHeHeHeHeHeHeHeHeHeHeHe/rB:;;;;;;;;;;;;;;;/rC:25.6291,0,0;23.6782,9.8079,0;18.1226,18.1226,0;9.8079,23.6782,0;0,25.6291,0;-9.8079,23.6782,0;-18.1226,18.1226,0;-23.6782,9.8079,0;-25.6291,0,0;-23.6782,-9.8079,0;-18.1226,-18.1226,0;-9.8079,-23.6782,0;0,-25.6291,0;9.8079,-23.6782,0;18.1226,-18.1226,0;23.6782,-9.8079,0; Method DFT(GTOs) Exchange WR2SCAN 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, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.693400 ScalDFX 0.000000 ScalDFC 0.666700 ScalLDAC 0.666700 Perturbative correction 0.333300 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.307600 Range separation parameter mu (erf(mu*r12)/r12) 0.189600 NL short-range parameter 9.261200 RI-approximation to the Coulomb term is turned on Number of AuxJK basis functions 2336 RI-JK (J+K treated both via RI) on IntName rsx-r2SCAN-qidh_muOPT HFTyp UHF Charge 0 Mult 1 NEL 32 Dim 736 ENuc 9.7507576761 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH off 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 10000 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 0 1 UKS WR2SCAN RIJK aug-cc-pvqz AutoAux TightSCF DEFGRID3 scf MaxIter 10000 pal nproc 4 method RangeSepEXX true RangeSepmu 0.1896 RangeSepScal 0.3076 ACM 0.6934, 0.0000, 0.6667 ScalLDAC 0.6667 ScalMP2C 0.3333 DoMP2 true 64.04163200000002 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nHeHeHeHeHeHeHeHeHeHeHeHeHeHeHeHe/rB:;;;;;;;;;;;;;;;/rC:25.6291,0,0;23.6782,9.8079,0;18.1226,18.1226,0;9.8079,23.6782,0;0,25.6291,0;-9.8079,23.6782,0;-18.1226,18.1226,0;-23.6782,9.8079,0;-25.6291,0,0;-23.6782,-9.8079,0;-18.1226,-18.1226,0;-9.8079,-23.6782,0;0,-25.6291,0;9.8079,-23.6782,0;18.1226,-18.1226,0;23.6782,-9.8079,0; -46.18204998486686 9.75075767611033 -55.93280766097720 -81.66395796760023 25.73115030662303 -91.97949923681250 45.79744925194564 2.00839786361912 15.999955693052 15.999955693052 31.999911386104 -3.992055754976 -0.404117806131 -4.396173561107 0.000000 0.0 0.000000 0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 1.6160 1.6166 1.6166 1.6183 1.6183 1.6209 1.6209 1.6239 1.6239 1.6270 1.6270 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 -23.3985 1.6160 1.6166 1.6166 1.6183 1.6183 1.6209 1.6209 1.6239 1.6239 1.6270 1.6270 DOWN 0.0000000 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 He He He He He He He He He He He He He He He He 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 He He He He He He He He He He He He He He He He 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -46.382323737 -46.382323737052 0.000000000 0.000000001 0.000000001 -0.000000000 -0.000000004 -0.000000004 0.000000000 -0.000000000 -0.000000000 SCF 0.000000004 0.000000010