Orca 5.0.4 RELEASE 1 11s6p2d1f 5s3p2d1f 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 4.400000 RI-approximation to the Coulomb term is turned on functions 49 IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 31 ENuc 0.0000000000 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 CNVSOSCF 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 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 TolErr 5.000e-07 Smallest eigenvalue 2.860e-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 0.000 sec Total time needed 0.001 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP BP86 def2-TZVP def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.84921175 0.00000000 -37.84921175 -50.45733506 12.60812331 -75.57812347 37.72891172 2.00318854 4.000002005372 2.000000119648 6.000002125020 -5.059173069320 -0.161991881538 -5.221164950859 2.003071 1.0 2.000000 0.003071 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 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 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 -273.1621 -14.4892 -6.1628 -6.1627 -5.5873 3.2178 5.2749 5.2749 5.6905 16.3375 16.3375 16.3784 16.3784 16.7179 30.9432 34.7752 34.7752 35.4967 69.2504 69.2504 69.2807 69.2807 69.4564 69.4565 69.7207 75.8360 75.8360 76.1412 76.1414 76.8136 568.1523 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 26 27 28 29 30 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 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 -272.4019 -11.9474 -4.6369 -3.1226 -3.1226 4.1439 6.1280 6.7255 6.7255 17.6379 17.9346 17.9346 18.7798 18.7798 32.9919 36.3057 37.5759 37.5759 71.0252 71.2490 71.2490 71.8498 71.8498 72.8106 72.8106 78.1726 78.6917 78.6917 80.0711 80.0712 569.2903 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 -37.849211746905 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000