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 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 1.000000 Range separation parameter mu (erf(mu*r12)/r12) 0.208600 NL short-range parameter 9.261200 RI-approximation to the Coulomb term is turned on IntName rsx-r2SCAN_muOPT HFTyp UHF Charge 1 Mult 2 NEL 31 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 1 2 UKS WR2SCAN RIJK aug-cc-pvqz AutoAux TightSCF DEFGRID3 scf MaxIter 10000 pal nproc 4 method RangeSepEXX true RangeSepMu 0.2086 RangeSepScal 1.0000 ACM 0.0000,0.0000,1.0000 ScalLDAC 1.0000 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; -45.61164071143956 9.75075767611033 -55.36239838754990 -79.15894843202000 23.79655004447010 -90.66204008826148 45.05039937682191 2.01245807678470 15.999948058334 14.999946510308 30.999894568643 -12.193721521510 -0.583771295848 -12.777492817358 0.750811 0.5 0.750000 0.000811 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 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 -21.4571 0.1226 0.1232 0.1232 0.1249 0.1249 0.1274 0.1274 0.1303 0.1303 0.1332 0.1332 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 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 -20.7937 -20.7902 -20.7902 -20.7796 -20.7795 -20.7608 -20.7608 -20.7319 -20.7319 -20.6892 -20.6892 -20.6235 -20.6234 -20.5077 -20.5077 -20.1511 0.1328 0.1334 0.1334 0.1350 0.1350 0.1375 0.1375 0.1405 0.1405 0.1434 DOWN 1.0000000 1.0000000 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 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 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 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 0.062501 0.062500 0.062499 0.062500 -45.611640711440 0.000000000 -0.000015400 -0.000015400 -0.000000000 -0.000003664 -0.000003664 0.000000000 0.000000000 0.000000000 SCF 0.000015830 0.000040237