Orca 5.0.4 RELEASE 1 2 12s6p2d 6s2p 5s4p2d 4s2p 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 57 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 2.968e-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 0.001 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(2d,2p) 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; -39.82323742 9.69707835 -49.52031577 -71.66664469 22.14632892 -79.47532690 39.65208948 2.00431624 5.000020135168 4.000000735018 9.000020870186 -3.110954472417 0.754727 0.5 0.750000 0.004727 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 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 -286.9151 -21.1991 -13.3862 -13.3816 -7.8111 0.1105 0.9507 0.9513 2.4746 2.9265 2.9280 4.1738 5.0076 6.0233 6.0240 12.3167 12.3218 14.1887 15.5975 16.1566 16.1603 16.8961 16.8983 18.6665 23.7938 25.3320 27.1164 27.1256 27.7299 30.1657 30.1746 36.8901 36.9014 39.8438 39.8453 42.4226 71.4061 71.6109 71.6111 75.1230 84.3679 84.3715 86.3406 86.3508 87.6358 98.0813 98.0867 103.8820 106.5435 107.6782 107.6857 109.2323 109.2390 120.5051 133.5954 133.6188 653.4755 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 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 -286.7276 -19.8927 -13.0361 -13.0299 -1.2043 0.3575 1.2261 1.2267 2.8133 2.8148 2.9670 3.4282 5.4268 6.2044 6.2048 12.2715 12.2778 14.8976 15.6558 16.7856 16.7888 17.1506 17.1537 18.4030 23.8297 25.6412 26.6973 26.7074 26.9450 30.1524 30.1623 37.0274 37.0405 40.2380 40.2419 43.3357 71.3583 71.7800 71.7922 76.9838 86.8623 86.8963 87.6153 87.6500 90.9541 98.7010 98.7099 104.6714 107.1394 109.1459 109.1949 110.0164 110.0215 123.3077 135.8874 135.9649 653.8210 DOWN -0.0000000 1.0000000 0 1 2 3 C H H H -0.376634 0.125458 0.125563 0.125612 1.095653 -0.031883 -0.031875 -0.031896 0 1 2 3 C H H H 0.157689 -0.052571 -0.052587 -0.052530 0.893425 0.035535 0.035541 0.035500 0 1 2 3 C H H H 6.3766 0.8745 0.8744 0.8744 6.0000 1.0000 1.0000 1.0000 -0.3766 0.1255 0.1256 0.1256 3.8740 0.9776 0.9776 0.9777 2.9428 0.9754 0.9754 0.9755 0.9312 0.0022 0.0022 0.0022 0.9809 0.9809 0.9810 0 1 0 2 0 3 -39.823237419977 0.00109 -0.00089 0.00019 -0.00106 0.00060 -0.00046 -0.00070 0.00048 -0.00022 0.00054 0.00138