Orca 5.0.4 RELEASE 1 2 12s6p1d 5s1p 5s4p1d 3s1p 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,-.8577,.6656;-.4794,-.2488,-.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 46 ENuc 13.4772658468 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 9.023e-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 0.000 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;-.5151,.8403,.4575;-.0435,-.8577,.6656;-.4794,-.2488,-.9429; 0 1 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/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:;1.0379,.2662,-.1805;-.5151,.8403,.4575;-.0435,-.8577,.6656;-.4794,-.2488,-.9429; -40.49690081 13.47726585 -53.97416666 -79.89670404 25.92253739 -80.79490868 40.29800787 2.00493555 4.999999534264 4.999999534264 9.999999068528 -3.321760707809 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 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 -286.0945 -21.4022 -12.4146 -12.4136 -12.4121 0.6387 1.6941 1.6942 1.6945 5.1351 5.1361 5.1365 6.4788 11.8057 11.8063 11.8066 17.8594 17.8618 17.8632 17.8959 23.9727 27.9053 27.9071 41.1173 41.1177 41.1196 43.0245 43.0267 43.0316 52.7673 52.7695 52.7717 63.2820 63.8530 63.8542 68.2539 68.2571 68.2578 70.8609 70.8731 70.8742 78.8892 104.6156 104.6275 104.6378 656.2031 0.0000000 0 1 2 3 4 C H H H H -0.594977 0.148818 0.148728 0.148659 0.148772 0 1 2 3 4 C H H H H -0.182543 0.045650 0.045631 0.045610 0.045653 0 1 2 3 4 C H H H H 6.5950 0.8512 0.8513 0.8513 0.8512 6.0000 1.0000 1.0000 1.0000 1.0000 -0.5950 0.1488 0.1487 0.1487 0.1488 3.8773 0.9502 0.9502 0.9503 0.9502 3.8773 0.9502 0.9502 0.9503 0.9502 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9693 0.9693 0.9694 0.9693 0 1 0 2 0 3 0 4 -40.496900809192 -0.00010 0.00006 -0.00005 -0.00005 0.00004 -0.00002 -0.00033 0.00033 -0.00000 0.00005 0.00013