Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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:-4.5202,2.7921,-.0076;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 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-ON(X) (HFX calculated with O(N)) on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 23 ENuc 13.4083324594 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 COSX micro iterations for RIJONX calc off 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 2.030e-02 Time for diagonalization 0.000 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 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 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-ON(X) (HFX calculated with O(N)) on functions 93 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 23 ENuc 13.4772453543 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 1 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 COSX micro iterations for RIJONX calc off 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 1.992e-02 Time for diagonalization 0.000 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 1 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5202,2.7921,-.0076;-3.4769,3.0596,-.189;-5.0379,3.6366,.4524;-4.5639,1.93,.6616;-5.002,2.5421,-.9553; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5201,2.7921,-.0075;-3.4824,3.0583,-.188;-5.0352,3.6323,.45;-4.5636,1.9345,.658;-4.9995,2.5434,-.9503; -40.426546126348 -40.426628165478 0 1 2 3 4 C H H H H -0.522210 0.130534 0.130556 0.130556 0.130564 0 1 2 3 4 C H H H H 6.8781 0.7805 0.7805 0.7805 0.7805 6.0000 1.0000 1.0000 1.0000 1.0000 -0.8781 0.2195 0.2195 0.2195 0.2195 3.7471 0.9171 0.9171 0.9171 0.9171 3.7471 0.9171 0.9171 0.9171 0.9171 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9368 0.9368 0.9368 0.9368 0 1 0 2 0 3 0 4 -0.0000000 0 1 2 3 4 C H H H H -0.878058 0.219477 0.219521 0.219524 0.219536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -283.4375 -21.0457 -12.0906 -12.0900 -12.0898 4.7188 5.9162 5.9165 5.9165 13.8471 13.8475 13.8489 28.1484 28.1489 28.1494 28.8262 29.8803 46.6403 46.6419 62.8801 62.8811 62.8813 372.6025 12.0107 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:-4.5201,2.7921,-.0074;-3.4822,3.0583,-.188;-5.0353,3.6324,.45;-4.5637,1.9343,.6581;-4.9995,2.5434,-.9504; -40.42706806 13.40833246 -53.83540052 -79.76179474 25.92639422 -80.47827297 40.05120491 2.00938457 5.000014588445 5.000014588445 10.000029176890 -3.649951099594 -0.398758276611 -4.048709376205 -0.000682617 -0.000682784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -283.3705 -21.0967 -12.1208 -12.1195 -12.1185 4.7619 5.9668 5.9677 5.9685 13.8100 13.8109 13.8127 28.2568 28.2586 28.2608 29.0273 29.9266 46.6093 46.6114 63.0881 63.0884 63.0902 372.7718 -0.0000000 0 1 2 3 4 C H H H H -0.881136 0.220252 0.220290 0.220320 0.220275 0 1 2 3 4 C H H H H -0.522624 0.130640 0.130661 0.130664 0.130660 0 1 2 3 4 C H H H H 6.8811 0.7797 0.7797 0.7797 0.7797 6.0000 1.0000 1.0000 1.0000 1.0000 -0.8811 0.2203 0.2203 0.2203 0.2203 3.7476 0.9164 0.9164 0.9163 0.9164 3.7476 0.9164 0.9164 0.9163 0.9164 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9369 0.9369 0.9369 0.9369 0 1 0 2 0 3 0 4 -0.000682780 -40.426628210442 -0.00015 0.00006 -0.00009 0.00003 -0.00007 -0.00004 -0.00043 0.00034 -0.00009 0.00013 0.00034