Orca 5.0.4 RELEASE 1 2 12s6p1d 5s1p 5s4p1d 3s1p 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_sp_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 34 ENuc 6.1717683529 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 1.579e-02 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 0.000 sec Total time needed 0.001 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; 0 3 SP M062X 6-311+G(d,p) def2-TZVP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-.0214,-.0154,.0551;1.053,-.0014,.005;-.7982,.1854,-.6612; -39.14189263 6.17176835 -45.31366098 -63.97114659 18.65748560 -78.14991879 39.00802616 2.00343177 5.000017198796 2.999999943942 8.000017142738 -2.906669124848 2.006192 1.0 2.000000 0.006192 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 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 -287.7050 -20.9106 -14.3036 -9.3817 -8.2888 1.2520 1.5820 2.2629 2.3815 4.4865 5.8058 11.8736 12.7988 15.5095 15.7659 18.3914 19.3150 28.9186 33.2675 33.9994 36.7636 41.4196 46.9663 49.1282 52.2644 55.3596 65.3185 68.4307 69.8049 72.6482 74.9400 79.4759 100.1304 649.6241 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 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 -287.2103 -18.5009 -13.7224 -1.7262 -0.9800 0.8647 1.7900 3.6942 3.9985 5.2499 6.0062 12.1051 12.1072 15.9828 16.0516 20.6685 20.7006 32.4330 36.3571 37.0688 39.2982 43.1063 48.4463 50.1280 53.3037 56.4301 67.1102 70.9344 73.6231 76.1953 76.3555 85.4601 104.5436 650.4334 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.352311 0.176264 0.176047 2.063057 -0.031364 -0.031694 0 1 2 C H H -0.044566 0.022355 0.022211 1.957813 0.021176 0.021012 0 1 2 C H H 6.3523 0.8237 0.8240 6.0000 1.0000 1.0000 -0.3523 0.1763 0.1760 3.8035 0.9596 0.9597 1.8997 0.9567 0.9567 1.9038 0.0029 0.0029 0.9498 0.9498 0 1 0 2 -39.141892629817 0.23904 -0.14345 0.09559 0.17261 -0.10368 0.06893 -0.61557 0.36993 -0.24564 0.27245 0.69252