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 2 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 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 -1.000000 1.000000 -1.0000000 1.0000000 0 C -1.000000 1.000000 12.0107 AuxInfo=1/0/N:1/rA:1nC0/rB:/rC:; -37.67756875 0.00000000 -37.67756875 -52.41326791 14.73569916 -75.35477395 37.67720520 2.00000965 1.774692 0.5 0.750000 1.024692 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 -299.0741 -12.2476 -2.0990 -2.0990 6.1044 6.5149 6.5149 7.1483 10.8040 11.5975 11.5975 11.9015 11.9015 12.0120 18.3328 18.3328 20.6100 20.8363 27.2883 27.2883 27.5218 27.5218 27.6695 27.6695 27.7218 27.9905 27.9905 29.0526 29.0526 29.4479 51.2977 51.2977 53.1804 65.8174 65.8174 66.0001 66.0001 66.1425 66.1425 66.1950 66.2363 66.2363 66.2699 68.3286 68.3286 69.5038 69.5038 69.9450 70.2188 70.2188 70.6668 70.6668 70.9492 70.9492 71.0468 166.7158 166.7158 167.7734 170.6855 170.6855 170.9034 170.9034 171.0777 171.0777 171.1903 171.1903 171.2292 182.3666 182.3666 183.0879 183.0879 183.3476 185.3390 185.3390 185.7592 185.7592 186.0281 186.0281 186.1212 565.8134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -298.5494 -9.1359 -1.0750 6.0882 6.0882 6.6763 7.2901 11.2165 11.2165 11.7631 11.8403 11.8403 12.1101 12.1101 18.7478 21.2130 21.2415 21.2415 27.5467 27.5878 27.5878 27.7067 27.7067 27.9126 27.9126 28.8644 29.1463 29.1463 30.1228 30.1228 51.7572 53.5811 53.5811 66.1435 66.1697 66.1697 66.2478 66.2478 66.3823 66.3823 66.5883 66.5883 67.0171 69.4770 69.8177 69.8177 70.8460 70.9365 70.9365 71.0098 71.0098 71.2116 71.2116 71.6925 71.6925 167.0012 168.1323 168.1323 171.1584 171.1980 171.1980 171.3201 171.3201 171.5355 171.5355 171.8642 171.8642 183.1183 183.3777 183.3777 184.2167 184.2167 186.0214 186.1223 186.1223 186.4318 186.4318 186.9790 186.9790 566.1891 DOWN -37.677568751 -0.148887834 -37.826456584 0.019316962 UHF -0.010766716 -1.0000000 0 C -1.000000 1.000000 0 C -1.000000 1.000000 -37.837223300724 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 MDCI