Orca 5.0.4 RELEASE 1 2 8s4p1d 8s4p1d 4s2p1d 4s2p1d 0 1 2 3 F C F F 1 2 1 1 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5905,1.0822,-.0023;-.0006,-.0002,0;-.6403,-1.0539,.0024;1.2313,-.0281,-.0001; 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 196 RIJ-ON(X) (HFX calculated with O(N)) on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 60 ENuc 129.7884515823 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 2.366e-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 0.001 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 196 RIJ-ON(X) (HFX calculated with O(N)) on functions 196 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 32 Dim 60 ENuc 129.7857592514 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 2.366e-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 0.001 sec 9 6 9 9 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5905,1.0822,-.0023;-.0006,-.0002,0;-.6403,-1.0539,.0024;1.2313,-.0281,-.0001; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -336.579181849038 0 1 2 3 F C F F 0.153236 0.539915 0.153232 0.153617 0 1 2 3 F C F F 9.0410 4.8775 9.0410 9.0405 9.0000 6.0000 9.0000 9.0000 -0.0410 1.1225 -0.0410 -0.0405 1.4458 3.9777 1.4459 1.4463 1.4458 3.9777 1.4459 1.4463 0.0000 0.0000 0.0000 0.0000 1.3257 1.3257 1.3263 0 1 1 2 1 3 1.0000000 0 1 2 3 F C F F -0.040970 1.122518 -0.041013 -0.040535 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 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 0.0000 0.0000 -695.0135 -695.0127 -695.0111 -303.0724 -51.1424 -48.5604 -48.5556 -31.1536 -29.2489 -29.2449 -28.1627 -24.9766 -24.9694 -24.4583 -24.4550 -23.5254 -9.7203 -4.8570 0.6070 0.6389 3.6673 5.0027 5.0033 5.1636 17.8590 17.8738 19.4635 20.3892 20.4052 22.4546 23.8937 23.9073 23.9830 23.9864 25.2083 25.6783 25.6907 27.6010 27.7681 27.8169 27.8471 34.3318 34.3895 38.0440 41.1772 41.8176 46.8383 46.8730 50.1988 56.4798 56.4951 66.3874 66.4303 70.2278 70.5563 70.5974 379.3297 880.7545 880.7725 882.9494 69.0059096 AuxInfo=1/0/N:2,1,3,4/E:(2,3,4)/CRV:1.3/rA:4nFC3FF/rB:s1;s2;s2;/rC:-.5904,1.0823,-.0023;-.0007,-.0001,0;-.6402,-1.054,.0024;1.2313,-.0282,-.0001; -336.59377722 129.78845158 -466.38222881 -713.81920244 247.43697363 -671.29190452 334.69812730 2.00566376 15.999938430858 15.999938430858 31.999876861716 -19.621038572478 -1.507653930993 -21.128692503471 -0.000651214 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 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 0.0000 0.0000 -695.0143 -695.0125 -695.0104 -303.0726 -51.1418 -48.5616 -48.5536 -31.1536 -29.2492 -29.2440 -28.1623 -24.9767 -24.9690 -24.4592 -24.4538 -23.5253 -9.7207 -4.8577 0.6032 0.6411 3.6674 5.0021 5.0035 5.1632 17.8589 17.8742 19.4637 20.3872 20.4073 22.4550 23.8927 23.9085 23.9823 23.9873 25.2082 25.6773 25.6915 27.6007 27.7648 27.8171 27.8489 34.3268 34.3926 38.0437 41.1766 41.8163 46.8346 46.8761 50.1978 56.4771 56.4966 66.3840 66.4313 70.2284 70.5531 70.5988 379.3282 880.7530 880.7728 882.9497 1.0000000 0 1 2 3 F C F F -0.040925 1.122572 -0.040999 -0.040649 0 1 2 3 F C F F 0.153284 0.539981 0.153248 0.153487 0 1 2 3 F C F F 9.0409 4.8774 9.0410 9.0406 9.0000 6.0000 9.0000 9.0000 -0.0409 1.1226 -0.0410 -0.0406 1.4459 3.9777 1.4459 1.4461 1.4459 3.9777 1.4459 1.4461 -0.0000 0.0000 -0.0000 0.0000 1.3258 1.3257 1.3262 0 1 1 2 1 3 -0.000651212 -336.579181540454 -0.00046 -0.00140 -0.00185 -0.00009 -0.00027 -0.00035 -0.00001 -0.00002 -0.00002 0.00189 0.00480