Orca 5.0.4 RELEASE 1 2 12s6p1d 5s1p 5s4p1d 3s1p 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 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 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 40 ENuc 9.6970783496 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 1.667e-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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; 0 2 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:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-.0001,.0001,.0001;1.0154,.3462,.0918;-.5071,-.4137,.8551;-.5071,.0663,-.9476; -39.82097485 9.69707835 -49.51805320 -71.66133081 22.14327761 -79.47196328 39.65098843 2.00428707 5.000013866656 4.000000035576 9.000013902231 -3.110481290342 0.754647 0.5 0.750000 0.004647 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 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 -286.9310 -21.1991 -13.3814 -13.3767 -7.8075 1.0793 1.6428 1.6437 2.4744 5.1790 5.2997 5.3033 11.9716 11.9739 13.2438 15.6736 17.9149 17.9208 20.5777 29.8383 29.8429 39.3317 39.9729 39.9852 42.4564 46.1380 53.2252 53.2382 53.8261 53.8421 66.0944 67.4336 67.4365 72.8849 72.8893 74.6157 75.9224 102.5465 102.5521 653.2304 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 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 -286.7450 -19.8885 -13.0296 -13.0239 -1.1649 0.7386 1.6975 1.6980 3.4306 5.4046 5.4084 5.6170 11.7970 11.7993 13.4660 16.2547 18.5125 18.5185 21.1130 30.8885 30.8948 39.6103 40.3628 40.3678 44.3197 46.4174 53.5264 53.5406 54.6663 54.6836 66.8504 67.7810 67.7892 73.5476 73.5598 74.7669 77.6942 103.4979 103.5283 653.5645 DOWN 0.0000000 1.0000000 0 1 2 3 C H H H -0.482158 0.160702 0.160753 0.160704 1.150680 -0.050202 -0.050244 -0.050234 0 1 2 3 C H H H -0.095760 0.031903 0.031918 0.031940 1.005464 -0.001806 -0.001824 -0.001834 0 1 2 3 C H H H 6.4822 0.8393 0.8392 0.8393 6.0000 1.0000 1.0000 1.0000 -0.4822 0.1607 0.1608 0.1607 3.8643 0.9589 0.9590 0.9590 2.8892 0.9556 0.9557 0.9557 0.9751 0.0033 0.0033 0.0033 0.9631 0.9631 0.9631 0 1 0 2 0 3 -39.820974852344 0.00109 -0.00080 0.00029 -0.00106 0.00049 -0.00057 -0.00070 0.00044 -0.00026 0.00069 0.00176