Orca 5.0.4 RELEASE 1 22s7p3d2f 6s6p3d2f 0 C 1 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; Method Hartree-Fock(GTOs) IntName C_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 6 Dim 53 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 4.285e-03 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 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; 0 3 SP F12/RI-CCSD(T) cc-pVTZ-F12 cc-pVTZ-F12-CABS cc-pVQZ/C VeryTightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0 C -0.000000 2.000000 -0.0000000 2.0000000 0 C -0.000000 2.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.69333482 0.00000000 -37.69333482 -50.44952819 12.75619338 -75.38598527 37.69265046 2.00001816 2.010239 1.0 2.000000 0.010239 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 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 -308.7367 -22.5661 -11.9451 -11.9451 0.4633 2.2202 2.2688 2.2688 2.9148 11.3651 11.3651 12.6118 13.4146 19.0229 19.0229 19.4093 19.4093 19.5736 37.5005 37.5482 37.5482 37.6892 37.6892 37.9106 37.9106 42.1508 42.1508 43.0738 57.0519 66.5413 66.5413 66.8122 66.8122 66.9228 123.7717 123.8508 123.8508 124.0856 124.0856 124.4686 124.4686 141.3305 141.3749 141.3749 208.6976 208.8003 208.8003 209.1144 209.1144 555.7016 556.1468 556.1468 556.3298 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 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 -307.5029 -15.8783 0.9838 1.5857 1.5857 2.4662 3.3597 4.3776 4.3776 13.1541 14.1903 14.1903 14.4719 20.4943 20.7360 20.7360 21.5588 21.5588 37.9888 38.1212 38.1212 38.4953 38.4953 39.1082 39.1082 43.7473 45.1660 45.1660 58.8427 68.4591 68.8706 68.8706 70.2187 70.2187 124.8126 125.0344 125.0344 125.6922 125.6922 126.7814 126.7814 141.9425 143.5430 143.5430 209.7712 210.2012 210.2012 211.5218 211.5218 556.0146 557.0866 557.0866 557.1955 DOWN 0.007925973 UHF -0.002587858 -0.0000000 0 C -0.000000 2.000000 0 C -0.000000 2.000000 -37.838914552717 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 MDCI