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 -3 Mult 2 NEL 9 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:; -3 2 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 -3.000000 1.000000 -3.0000000 1.0000000 0 C -3.000000 1.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.14157141 0.00000000 -37.14157141 -54.16288809 17.02131668 -74.94529642 37.80372501 1.98248443 2.466626 0.5 0.750000 1.716626 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 -290.8567 -6.2015 5.9703 5.9703 6.2366 13.4238 13.8519 13.8519 14.7203 19.4488 19.5467 19.5467 19.9550 19.9550 26.2828 26.4688 26.4688 28.3547 35.5390 35.5785 35.5785 35.6981 35.6981 35.9029 35.9029 36.2544 36.3041 36.3041 36.4654 36.4654 59.4971 59.5382 59.5382 74.0128 74.1855 74.1997 74.1997 74.2422 74.2422 74.3131 74.3131 74.4124 74.4124 76.6439 76.6599 76.6599 76.7148 76.7148 78.5829 78.6020 78.6020 78.6595 78.6595 78.7563 78.7563 175.0718 175.0992 175.0992 179.0676 179.0771 179.0771 179.1055 179.1055 179.1529 179.1529 179.2194 179.2194 190.7390 190.7536 190.7536 190.7979 190.7979 193.7170 193.7291 193.7291 193.7655 193.7655 193.8262 193.8262 574.1161 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 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 -289.4847 2.2920 9.2869 9.2869 12.5014 13.6704 19.2997 19.2997 19.4406 19.4406 19.5064 19.5655 19.5997 19.5997 29.6720 29.8536 29.8536 29.9495 36.0751 36.0999 36.0999 36.1753 36.1753 36.3036 36.3036 38.3660 38.4055 38.4055 38.5279 38.5279 62.1523 62.3278 62.3278 74.9153 74.9280 74.9280 74.9663 74.9663 75.0303 75.0303 75.1205 75.1205 76.2025 79.4989 79.5409 79.5409 79.6687 79.6687 80.0505 80.0710 80.0710 80.1327 80.1327 80.2362 80.2362 176.7809 176.9130 176.9130 180.2538 180.2656 180.2656 180.3009 180.3009 180.3599 180.3599 180.4425 180.4425 192.7891 192.8283 192.8283 192.9463 192.9463 195.4498 195.4698 195.4698 195.5297 195.5297 195.6300 195.6300 575.1084 DOWN -37.141571410 -0.170505498 -37.312076908 0.089030753 UHF -0.013472054 -3.0000000 0 C -3.000000 1.000000 0 C -3.000000 1.000000 -37.325548961750 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 MDCI