Orca 5.0.4 RELEASE 1 2 8s4p1d 10s7p1d 4s2p1d 4s3p1d 0 1 2 3 F S F F 1 2 1 1 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.261,-.4853,-.1792;-.0017,-.0048,.5438;-1.0552,-.8409,-.189;-.2042,1.331,-.1757; 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 F3S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 63 ENuc 204.2975812058 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 3.142e-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 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 F3S_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 63 ENuc 204.2977705752 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 3.142e-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 9 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.261,-.4853,-.1792;-.0017,-.0048,.5438;-1.0552,-.8409,-.189;-.2042,1.331,-.1757; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -696.290145661354 0 1 2 3 F S F F -0.184280 1.551923 -0.183922 -0.183721 0 1 2 3 F S F F 9.2763 14.1719 9.2760 9.2758 9.0000 16.0000 9.0000 9.0000 -0.2763 1.8281 -0.2760 -0.2758 1.1378 3.1450 1.1383 1.1378 1.1378 3.1450 1.1383 1.1378 -0.0000 0.0000 0.0000 0.0000 1.0480 1.0485 1.0485 0 1 1 2 1 3 1.0000000 0 1 2 3 F S F F -0.276299 1.828095 -0.275961 -0.275836 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 -2454.8350 -693.3155 -693.3113 -693.3095 -239.8754 -182.4935 -182.4933 -182.2246 -48.4309 -46.1389 -46.1302 -31.7273 -26.9128 -26.9019 -26.0610 -24.0399 -24.0250 -22.8360 -22.8260 -22.3920 -20.4638 -8.4716 -8.4291 -5.6716 1.5375 5.8144 5.8601 5.8657 8.7621 8.7694 10.5245 15.7953 15.8238 22.1777 22.2368 22.3781 24.6155 24.6350 24.9569 25.5155 25.6388 26.1805 26.2885 26.3076 27.2754 27.3620 28.1440 28.1571 34.6782 34.6854 35.4785 35.6152 35.8840 36.6624 38.1711 38.2158 46.8966 69.0567 69.1494 69.6518 878.8731 878.9430 885.4864 89.0602096 AuxInfo=1/0/N:1,3,4,2/E:(1,2,3)/CRV:4.3/rA:4nFS3FF/rB:s1;s2;s2;/rC:1.2611,-.4853,-.1791;-.0016,-.0048,.5438;-1.0553,-.8409,-.189;-.2043,1.3309,-.1757; -696.30357199 204.29758121 -900.60115319 -1358.43756429 457.83641110 -1390.06285751 693.75928552 2.00366739 20.999987145046 20.999987145046 41.999974290091 -30.782146586819 -2.075023125803 -32.857169712622 -0.000878793 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 -2454.8348 -693.3152 -693.3111 -693.3098 -239.8752 -182.4934 -182.4931 -182.2245 -48.4309 -46.1389 -46.1302 -31.7272 -26.9129 -26.9017 -26.0609 -24.0400 -24.0249 -22.8361 -22.8258 -22.3919 -20.4637 -8.4719 -8.4286 -5.6715 1.5375 5.8144 5.8602 5.8658 8.7620 8.7695 10.5246 15.7953 15.8240 22.1772 22.2372 22.3781 24.6154 24.6351 24.9569 25.5155 25.6388 26.1804 26.2884 26.3079 27.2748 27.3627 28.1440 28.1572 34.6781 34.6854 35.4773 35.6162 35.8840 36.6629 38.1708 38.2163 46.8966 69.0563 69.1500 69.6518 878.8727 878.9436 885.4865 1.0000000 0 1 2 3 F S F F -0.276284 1.828088 -0.275964 -0.275840 0 1 2 3 F S F F -0.184263 1.551917 -0.183927 -0.183727 0 1 2 3 F S F F 9.2763 14.1719 9.2760 9.2758 9.0000 16.0000 9.0000 9.0000 -0.2763 1.8281 -0.2760 -0.2758 1.1378 3.1450 1.1382 1.1378 1.1378 3.1450 1.1382 1.1378 0.0000 -0.0000 0.0000 0.0000 1.0481 1.0485 1.0484 0 1 1 2 1 3 -0.000878793 -696.290145361835 -0.00208 -0.00069 -0.00277 -0.00632 -0.00146 -0.00779 0.71211 0.07058 0.78269 0.78273 1.98954