Orca 3.0.1 RELEASE 1 2 9s5p1d 5s1p 5s4p1d 3s1p 0 1 2 3 4 C H H H H 1 2 2 2 2 12.0107 Method DFT(GTOs) Exchange Slater XAlpha 0.666667 Correlation VWN-5 PostSCFGGA off RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 79 IntName run HFTyp RHF Charge 0 Mult 1 NEL 10 Dim 46 ENuc 13.4353891880 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR 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 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 1.004e-02 Time for diagonalization 0.002 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 0.002 sec 6 1 1 1 1 12.0107 0 1 RHF VWN5 IGLOII SmallPrint TightSCF Grid4 PAL NPROCS 8 END eprnmr ori IGLO LocMet FB Nuclei = all C { shift } Nuclei = all H { shift } 12.0107 -40.11405188 13.43538919 -53.54944107 -79.82542957 26.27598850 -79.87352274 39.75947086 2.00891815 4.999999617660 4.999999617660 9.999999235320 -5.856617254941 -0.591687294083 -6.448304549024 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 -265.6090 -16.9483 -9.4579 -9.4579 -9.4579 1.0132 2.7064 2.7065 2.7065 5.6711 5.6716 5.6717 12.3577 12.3584 12.3586 13.5144 19.3174 23.1627 23.1629 33.7974 33.7980 33.7981 35.2582 35.2589 35.2591 48.7247 48.7249 48.7249 53.7950 53.7951 53.7952 55.7147 62.8952 62.8957 62.8957 70.9878 71.2142 71.2143 93.9128 93.9135 93.9137 151.5485 222.1231 222.1231 222.1233 821.9401 -0.0000000 0 1 2 3 4 C H H H H -0.447438 0.111848 0.111866 0.111862 0.111862 0 1 2 3 4 C H H H H -0.066515 0.016627 0.016628 0.016630 0.016630 0 1 2 3 4 C H H H H 6.4474 0.8882 0.8881 0.8881 0.8881 6.0000 1.0000 1.0000 1.0000 1.0000 -0.4474 0.1118 0.1119 0.1119 0.1119 3.9406 0.9790 0.9790 0.9790 0.9790 3.9406 0.9790 0.9790 0.9790 0.9790 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9851 0.9851 0.9851 0.9851 0 1 0 2 0 3 0 4 -40.114051879502 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0 1 2 3 4 C H H H H 256.2 29.7 29.7 29.7 29.7 -119.7 2.4 2.4 2.4 2.4 136.5 32.0 32.0 32.0 32.0