Orca 5.0.4 RELEASE 1 15s8p3d2f1g 7s4p3d2f1g 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 57 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 6.128e-03 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 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP BP86 def2-QZVP 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:; -37.85149970 0.00000000 -37.85149970 -50.45287112 12.60137142 -75.57664537 37.72514567 2.00334933 3.999994108602 2.000000046772 5.999994155374 -5.055398558199 -0.161745059161 -5.217143617359 2.003056 1.0 2.000000 0.003056 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 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 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 -273.2864 -14.5068 -6.1816 -6.1815 -5.5990 3.3469 3.3469 3.6529 4.1637 11.5496 11.5496 11.6217 11.6217 11.9501 18.6222 18.6222 19.0973 37.3788 43.2446 43.2446 43.2822 43.2822 43.4085 43.4085 43.6279 46.7886 46.7886 46.8970 46.8970 47.3768 71.2649 71.2649 71.9881 126.4428 126.4428 126.5098 126.5098 126.5394 126.5395 126.7436 126.7438 126.9269 154.9994 154.9994 155.1227 155.1228 155.1411 155.1411 155.5105 155.5109 155.7692 155.7694 155.9377 156.6259 179.7898 715.1290 3942.1362 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 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 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 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 -272.5183 -11.9731 -4.6625 -3.1594 -3.1594 3.9035 4.2631 4.2631 5.2276 12.6449 12.8399 12.8399 13.4175 13.4175 19.7275 20.7020 20.7020 39.5046 44.6376 44.7992 44.7992 45.2444 45.2444 45.9408 45.9408 48.4989 48.9292 48.9292 50.0976 50.0976 72.7961 74.1200 74.1200 128.2841 128.4224 128.4225 128.8045 128.8046 129.4022 129.4022 130.2038 130.2038 157.3905 157.6871 157.6872 158.0526 158.4115 158.4115 158.5828 158.5828 159.5234 159.5234 159.9125 159.9125 182.3282 716.9639 3942.6127 DOWN -0.0000000 2.0000000 0 C -0.000000 2.000000 0 C 0.000000 2.000000 -37.851499700348 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000