Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; 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 60 RIJ-ON(X) (HFX calculated with O(N)) on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge -2 Mult 2 NEL 9 Dim 17 ENuc 2.8334825380 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 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 4.606e-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 60 RIJ-ON(X) (HFX calculated with O(N)) on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge -2 Mult 2 NEL 9 Dim 17 ENuc 2.5792187416 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 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 5.793e-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 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0868,0,0;-1.0338,0,0; -2 2 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:1.1/rA:2nC1H/rB:s1;/rC:.119,0,0;-1.0661,0,0; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.1347,0,0;-1.0817,0,0; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.1409,0,0;-1.0879,0,0; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.1419,0,0;-1.089,0,0; -38.003833094724 -38.006941310527 -38.007424937365 -38.007473891099 -38.007474999373 0 1 C H -1.882177 -0.117823 1.020068 -0.020068 0 1 C H 7.7603 1.2397 6.0000 1.0000 -1.7603 -0.2397 1.8743 0.8713 0.8693 0.8693 1.0050 0.0020 0.8693 0 1 -2.0000000 1.0000000 0 1 C H -1.760261 -0.239739 1.047321 -0.047321 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 -265.3316 0.0842 9.0340 11.1642 12.4225 20.6213 31.4598 31.9555 33.0156 37.5199 44.7256 67.0186 68.1138 68.1235 68.1347 78.8207 382.4345 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 -265.0723 1.2324 9.6665 12.8832 17.3565 20.9354 31.8127 33.3666 34.3190 38.2202 45.1325 68.3353 68.5867 69.6742 69.8326 79.3471 382.8312 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.142,0,0;-1.089,0,0; -38.00403214 2.83348254 -40.83751468 -61.69403332 20.85651864 -76.34509203 38.34105989 1.99120974 5.000020012053 4.000008953405 9.000028965457 -3.277183994180 -0.346708805824 -3.623892800003 0.752142 0.5 0.750000 0.002142 -0.000138920 0.752193 0.5 0.750000 0.002193 -0.000139278 0.752225 0.5 0.750000 0.002225 -0.000139669 0.752239 0.5 0.750000 0.002239 -0.000139894 0.752242 0.5 0.750000 0.002242 -0.000139937 0.752242 0.5 0.750000 0.002242 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 -265.8231 0.5428 8.7341 10.9862 12.2520 19.8963 31.7152 32.2386 32.7776 37.4815 42.4207 66.9623 67.8661 67.8901 68.0661 75.7376 381.3562 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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 -265.5578 1.7517 9.3081 12.7124 17.2089 20.2420 32.5876 33.1288 34.0910 38.1654 42.7815 68.2964 68.5720 69.4352 69.5937 76.2893 381.7605 DOWN -2.0000000 1.0000000 0 1 C H -1.684444 -0.315556 1.046002 -0.046002 0 1 C H -1.827524 -0.172476 1.022935 -0.022935 0 1 C H 7.6844 1.3156 6.0000 1.0000 -1.6844 -0.3156 1.8433 0.8404 0.8384 0.8384 1.0049 0.0020 0.8384 0 1 -0.000139940 -38.007475000225 -1.06549 0.86403 -0.20146 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.20146 0.51208