Orca 6.0.0 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 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 RI-approximation to the Coulomb term is turned on functions 71 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH2_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 19 ENuc 6.1779345899 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 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 RI-approximation to the Coulomb term is turned on functions 71 RIJ-ON(X) (HFX calculated with O(N)) on IntName CH2_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 19 ENuc 6.1717850610 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 0 3 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5592,2.6186,.0068;-5.4852,2.622,-.0054;-7.3611,2.8113,-.6804; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5685,2.613,.0269;-5.4922,2.6261,-.0199;-7.3449,2.8129,-.686; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.568,2.6124,.0288;-5.4931,2.6264,-.0209;-7.3444,2.8132,-.687; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5676,2.6124,.029;-5.4933,2.6264,-.0209;-7.3446,2.8132,-.6871; -39.062624397076 -39.062810313751 -39.063017611692 -39.063025556938 -39.063026016945 0 1 2 C H H -0.274061 0.136555 0.137506 2.073684 -0.036613 -0.037071 0 1 2 C H H 6.4499 0.7746 0.7755 6.0000 1.0000 1.0000 -0.4499 0.2254 0.2245 3.7802 0.9260 0.9268 1.8197 0.9196 0.9204 1.9604 0.0064 0.0064 0.9095 0.9102 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.449874 0.225392 0.224482 2.158227 -0.079142 -0.079085 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -285.1398 -20.8262 -14.1430 -8.9629 -8.1402 4.0229 6.9002 13.7669 14.0230 14.1207 17.5470 27.0801 29.9315 45.6651 46.3391 46.3847 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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 -284.2401 -18.0624 -13.4833 -0.5926 -0.0160 4.8257 7.6587 14.8605 16.1314 17.0777 19.3212 28.3465 30.6711 48.0200 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6124,.029;-5.4933,2.6264,-.0209;-7.3446,2.8132,-.6871; -39.06289836454773 6.17793458988132 -45.24083295442904 -63.97943445826999 18.73860150384095 -77.86883651300082 38.80593814845309 2.00662167256752 5.000024481613 3.000000205044 8.000024686657 -3.248503651612 -0.294779530962 -3.543283182574 2.007960 1.0 2.000000 0.007960 -0.000282707 2.007713 1.0 2.000000 0.007713 -0.000282780 2.007121 1.0 2.000000 0.007121 -0.000282973 2.007085 1.0 2.000000 0.007085 -0.000282984 2.007084 1.0 2.000000 0.007084 -0.000282984 2.007084 1.0 2.000000 0.007084 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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 -285.1867 -20.8436 -13.9874 -9.1851 -8.1608 4.2178 6.6538 13.7303 13.8495 14.0088 17.9300 27.2842 29.4185 45.7222 46.2370 46.3126 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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 -284.2816 -18.1139 -13.2994 -0.7537 -0.0185 4.9843 7.4794 14.5663 16.0943 17.0687 19.7213 28.5095 30.2167 48.1021 DOWN -0.0000000 2.0000000 0 1 2 C H H -0.441086 0.220539 0.220546 2.143169 -0.071585 -0.071584 0 1 2 C H H -0.266027 0.133016 0.133011 2.064471 -0.032237 -0.032234 0 1 2 C H H 6.4411 0.7795 0.7795 6.0000 1.0000 1.0000 -0.4411 0.2205 0.2205 3.7742 0.9262 0.9262 1.8256 0.9208 0.9208 1.9486 0.0054 0.0054 0.9128 0.9128 0 1 0 2 -0.000282984 -39.063026017501 0.238919440 -0.144094233 0.094825207 0.172560723 -0.104063497 0.068497226 -0.615400117 0.371114691 -0.244285425 SCF 0.270848775 0.688442875