Orca 5.0.4 RELEASE 1 2 8s4p1d 10s7p1d 4s2p1d 4s3p1d 0 1 2 F S F 1 2 1 70.0618064 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSF/rB:s1;s2;/rC:1.1658,-.3008,0;-.0005,.6033,0;-1.1652,-.3027,0; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 149 RIJ-ON(X) (HFX calculated with O(N)) on functions 149 RIJ-COSX (HFX calculated with COS-X)) on IntName F2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 32 Dim 48 ENuc 121.6682103356 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 COSX micro iterations for RIJONX calc off 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 250 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 3.832e-02 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 149 RIJ-ON(X) (HFX calculated with O(N)) on functions 149 RIJ-COSX (HFX calculated with COS-X)) on IntName F2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 32 Dim 48 ENuc 121.6675098322 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 1 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 COSX micro iterations for RIJONX calc off 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 250 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 3.832e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.001 sec 9 16 9 70.0618064 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSF/rB:s1;s2;/rC:1.1658,-.3008,0;-.0005,.6033,0;-1.1652,-.3027,0; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -595.862150568216 0 1 2 F S F 0.041257 1.917473 0.041270 0 1 2 F S F 9.0535 13.8930 9.0535 9.0000 16.0000 9.0000 -0.0535 2.1070 -0.0535 1.4724 2.7516 1.4724 1.4724 2.7516 1.4724 -0.0000 -0.0000 -0.0000 1.3758 1.3758 0 1 1 2 2.0000000 0 1 2 F S F -0.053523 2.107034 -0.053510 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2465.3459 -704.1167 -704.1157 -250.3361 -192.9228 -192.9167 -192.7106 -58.4759 -56.7457 -41.1481 -36.5456 -35.5019 -35.1126 -33.0221 -32.7199 -31.6454 -22.7006 -17.2026 -16.4075 -6.9221 -3.1344 -3.0263 -2.3225 -0.0917 1.6336 1.7852 2.6656 8.1169 14.7458 15.6826 16.5599 16.6568 16.8840 17.9196 17.9623 18.3677 18.4407 19.9751 25.6393 26.1591 26.3027 27.5415 28.2569 33.2561 60.6196 60.6881 869.1737 871.9048 70.0618064 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:3nFSF/rB:s1;s2;/rC:1.1659,-.3007,0;-.0005,.6032,0;-1.1654,-.3026,0; -595.86731804 121.66821034 -717.53552838 -1044.35986783 326.82433945 -1189.83081103 593.96349299 2.00320529 15.999982576716 15.999982576716 31.999965153433 -24.901182626339 -1.591748436842 -26.492931063182 -0.000500935 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2465.3456 -704.1174 -704.1164 -250.3358 -192.9225 -192.9164 -192.7103 -58.4763 -56.7470 -41.1482 -36.5466 -35.5020 -35.1131 -33.0231 -32.7213 -31.6446 -22.7002 -17.1998 -16.4094 -6.9219 -3.1341 -3.0264 -2.3220 -0.0918 1.6331 1.7850 2.6681 8.1159 14.7495 15.6844 16.5590 16.6561 16.8841 17.9180 17.9623 18.3638 18.4408 19.9774 25.6414 26.1494 26.3029 27.5419 28.2584 33.2576 60.6223 60.6864 869.1724 871.9061 2.0000000 0 1 2 F S F -0.053505 2.106998 -0.053493 0 1 2 F S F 0.041284 1.917421 0.041296 0 1 2 F S F 9.0535 13.8930 9.0535 9.0000 16.0000 9.0000 -0.0535 2.1070 -0.0535 1.4725 2.7517 1.4725 1.4725 2.7517 1.4725 -0.0000 0.0000 -0.0000 1.3758 1.3758 0 1 1 2 -0.000500929 -595.862151819300 -0.00062 -0.00036 -0.00098 0.75308 0.41342 1.16650 0.00000 0.00000 0.00000 1.16650 2.96500