Orca 5.0.4 RELEASE 1 22s7p4d3f2g 6s5p4d3f2g 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 -1 Mult 4 NEL 7 Dim 80 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.285e-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 0.002 sec 6 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -1 4 SP CCSD(T) aug-cc-pVQZ aug-cc-pVQZ/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0 C -1.000000 3.000000 -1.0000000 3.0000000 0 C -1.000000 3.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.70995053 0.00000000 -37.70995053 -52.54524853 14.83529800 -75.41886747 37.70891695 2.00002741 3.756907 1.5 3.750000 0.006907 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -298.6535 -14.3004 -2.1233 -2.1233 -2.1233 6.5259 6.5259 6.5259 7.0144 11.6544 11.6544 11.6544 11.6544 11.6544 18.3936 18.3936 18.3936 20.3066 27.4339 27.4339 27.4339 27.4339 27.4339 27.4339 27.4339 28.1766 28.1766 28.1766 28.1766 28.1766 51.4993 51.4993 51.4993 66.0228 66.0758 66.0758 66.0758 66.0758 66.0758 66.0758 66.0758 66.0758 66.0758 68.6295 68.6295 68.6295 68.6295 68.6295 70.5248 70.5248 70.5248 70.5248 70.5248 70.5248 70.5248 167.1798 167.1798 167.1798 171.1008 171.1008 171.1008 171.1008 171.1008 171.1008 171.1008 171.1008 171.1008 182.8383 182.8383 182.8383 182.8383 182.8383 185.8013 185.8013 185.8013 185.8013 185.8013 185.8013 185.8013 566.2881 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -297.3338 -5.7933 6.1636 6.1636 6.1636 7.6046 11.8000 11.8000 11.8000 12.2060 12.2060 12.2060 12.2060 12.2060 21.8903 21.8903 21.8903 22.0469 28.0748 28.0748 28.0748 28.0748 28.0748 28.0748 28.0748 30.4295 30.4295 30.4295 30.4295 30.4295 54.2977 54.2977 54.2977 66.8423 66.8423 66.8423 66.8423 66.8423 66.8423 66.8423 66.8423 66.8423 68.2108 71.5770 71.5770 71.5770 71.5770 71.5770 72.0533 72.0533 72.0533 72.0533 72.0533 72.0533 72.0533 168.9709 168.9709 168.9709 172.3145 172.3145 172.3145 172.3145 172.3145 172.3145 172.3145 172.3145 172.3145 184.9439 184.9439 184.9439 184.9439 184.9439 187.5700 187.5700 187.5700 187.5700 187.5700 187.5700 187.5700 567.2331 DOWN -37.709950338 -0.142881339 -37.852831677 0.017612889 UHF -0.005435999 -1.0000000 0 C -1.000000 3.000000 0 C -1.000000 3.000000 -37.858267676674 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MDCI