Orca 5.0.4 RELEASE 1 2 18s5p2d 5s2p 4s3p2d 3s2p 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 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 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 59 ENuc 13.4772453694 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 7.921e-04 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 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5152,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; 0 1 SP M062X aug-cc-pVDZ def2-TZVP/C def2/J TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8578,.6656;-.4794,-.2487,-.9429; -40.48429047 13.47724537 -53.96153584 -79.85918826 25.89765243 -80.65071872 40.16642825 2.00791363 4.999988352410 4.999988352410 9.999976704819 -3.316146391180 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 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -286.4353 -21.3892 -12.3723 -12.3713 -12.3688 0.0698 0.9097 0.9098 0.9099 2.7398 2.7401 2.7404 3.5671 5.9131 5.9141 5.9145 6.5037 6.5043 9.0398 9.8551 9.8552 9.8557 12.1259 12.1264 12.1266 12.9046 13.8646 13.8662 13.8666 16.0057 16.0064 16.0076 16.8634 16.8636 22.3592 22.3652 22.3662 25.8272 31.7638 31.7667 31.7708 42.1959 42.2027 45.6660 45.6670 45.6695 48.5500 53.8083 53.8098 53.8123 55.3753 55.3781 55.3805 64.3717 64.3743 68.7703 71.2574 71.2695 71.2716 0.0000000 0 1 2 3 4 C H H H H 1.091975 -0.273452 -0.273249 -0.273184 -0.272090 0 1 2 3 4 C H H H H 0.269191 -0.067284 -0.067313 -0.067327 -0.067266 0 1 2 3 4 C H H H H 4.9080 1.2735 1.2732 1.2732 1.2721 6.0000 1.0000 1.0000 1.0000 1.0000 1.0920 -0.2735 -0.2732 -0.2732 -0.2721 3.6904 0.7608 0.7610 0.7605 0.7613 3.6904 0.7608 0.7610 0.7605 0.7613 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9223 0.9226 0.9226 0.9229 0 1 0 2 0 3 0 4 -40.484290468804 -0.00015 0.00002 -0.00013 0.00003 -0.00025 -0.00022 -0.00043 0.00039 -0.00005 0.00026 0.00066