Orca 5.0.4 RELEASE 1 2 3 8s4p1d 10s7p1d 8s4p1d 4s2p1d 4s3p1d 4s2p1d 0 1 2 3 F S F O 1 2 1 3 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0812,-.8766,-.1641;-.012,.1264,.5012;1.2388,-.6328,-.1703;-.1458,1.383,-.1668; 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 198 RIJ-ON(X) (HFX calculated with O(N)) on functions 198 RIJ-COSX (HFX calculated with COS-X)) on IntName F2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 63 ENuc 191.5899482687 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 2.326e-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 0.002 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 198 RIJ-ON(X) (HFX calculated with O(N)) on functions 198 RIJ-COSX (HFX calculated with COS-X)) on IntName F2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 63 ENuc 191.5836625020 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 2.327e-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 0.002 sec 9 16 9 8 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0812,-.8766,-.1641;-.012,.1264,.5012;1.2388,-.6328,-.1703;-.1458,1.383,-.1668; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -672.078798060761 0 1 2 3 F S F O -0.350904 1.164802 -0.350826 -0.463072 0 1 2 3 F S F O 9.4218 14.6130 9.4217 8.5435 9.0000 16.0000 9.0000 8.0000 -0.4218 1.3870 -0.4217 -0.5435 0.9390 3.5571 0.9391 2.0469 0.9390 3.5571 0.9391 2.0469 0.0000 0.0000 0.0000 -0.0000 0.8300 0.8301 1.8971 0 1 1 2 1 3 0.0000000 0 1 2 3 F S F O -0.421810 1.387026 -0.421730 -0.543487 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.0222 -684.2676 -684.2608 -531.8531 -230.2304 -172.8719 -172.8504 -172.5859 -38.3885 -36.8108 -33.0376 -21.9571 -17.9843 -17.0908 -16.3546 -14.9866 -14.7669 -14.0369 -12.8931 -12.0239 -10.5974 -0.3067 1.0553 3.4091 8.8647 14.0724 14.5769 15.4154 17.0928 17.4289 19.5105 23.1980 23.3340 27.4189 27.8272 29.5152 30.6801 32.1946 32.4352 32.6587 33.1188 33.4048 33.6426 34.1140 35.2632 37.2603 39.7380 40.9355 42.1032 43.0824 45.4642 46.4904 50.2897 50.3040 53.2176 58.6885 59.5642 75.1940 75.3272 76.2677 692.8199 885.5543 889.8319 86.06120639999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:4nFS3FO1/rB:s1;s2;s2;/rC:-1.0812,-.8765,-.1641;-.012,.1263,.5013;1.2389,-.6327,-.1703;-.1458,1.383,-.1668; -672.08925196 191.58994827 -863.67920023 -1311.33508142 447.65588119 -1341.87537767 669.78612571 2.00343860 20.999998315570 20.999998315570 41.999996631139 -29.956881145185 -2.060867679613 -32.017748824798 -0.000974301 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2445.0227 -684.2677 -684.2614 -531.8526 -230.2308 -172.8723 -172.8508 -172.5863 -38.3886 -36.8114 -33.0349 -21.9576 -17.9845 -17.0907 -16.3545 -14.9863 -14.7673 -14.0376 -12.8921 -12.0225 -10.5974 -0.3073 1.0536 3.4083 8.8645 14.0723 14.5766 15.4146 17.0925 17.4279 19.5089 23.1989 23.3342 27.4194 27.8278 29.5153 30.6807 32.1939 32.4350 32.6583 33.1188 33.4046 33.6418 34.1138 35.2618 37.2572 39.7375 40.9364 42.1047 43.0817 45.4597 46.4892 50.2910 50.3045 53.2174 58.6855 59.5616 75.1931 75.3262 76.2662 692.8192 885.5534 889.8321 0.0000000 0 1 2 3 F S F O -0.421785 1.387068 -0.421717 -0.543566 0 1 2 3 F S F O -0.350881 1.164870 -0.350819 -0.463171 0 1 2 3 F S F O 9.4218 14.6129 9.4217 8.5436 9.0000 16.0000 9.0000 8.0000 -0.4218 1.3871 -0.4217 -0.5436 0.9390 3.5570 0.9391 2.0468 0.9390 3.5570 0.9391 2.0468 0.0000 0.0000 0.0000 -0.0000 0.8300 0.8301 1.8969 0 1 1 2 1 3 -0.000974298 -672.078798113336 -0.14180 0.17143 0.02963 1.36100 -1.62469 -0.26369 0.44580 0.22583 0.67163 0.72215 1.83556