FH UNCONT Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 label atoms charge prim cont basis ----------------------------------------------------- X 1 9.0000 15 15 [6s3p|6s3p] H 1 1.0000 3 3 [3s|3s] ----------------------------------------------------- total: 2 10.0000 18 18 ------------------------------------------------------ ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** *** SCF orbital energy analysis *** Number of electrons : 10 Orbital occupations : 5 Sym Hartree-Fock orbital energies 1 A -25.98353668 -1.47024460 -0.56367121 -0.56367121 -0.49140109 0.04855078 0.77628290 1.91865012 1.91865012 2.00556428 2.27686104 5.39746550 9.95184804 9.95184804 9.98151096 13.80253699 50.20050761 244.31189849 E(LUMO) : 0.04855078 au (symmetry 1) - E(HOMO) : -0.49140109 au (symmetry 1) ------------------------------------------ gap : 0.53995188 au .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A in C1 ) @ Total charge of molecule: 0 @ Final HF energy: -98.726580426265 @ Nuclear repulsion: 2.959914080930 @ Electronic energy: -101.686494507195 @ Final gradient norm: 0.000004940861 (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 X :1s -0.1522 -0.0367 -0.0000 0.0000 0.0040 0.0045 -0.0019 2 X :1s -0.5176 -0.1491 -0.0000 0.0000 0.0163 0.0172 -0.0057 3 X :1s -0.4859 -0.2924 -0.0000 0.0000 0.0373 0.0552 -0.0548 4 X :1s 0.0378 0.1038 0.0000 -0.0000 -0.0172 -0.0373 0.0567 5 X :1s -0.0329 0.3864 0.0000 -0.0000 -0.0454 -0.0230 -0.0434 6 X :1s 0.0068 0.7059 0.0000 -0.0000 -0.1149 -0.1894 0.2564 7 X :2px -0.0008 -0.0000 -0.0000 0.0000 0.1501 -0.1424 -0.0142 8 X :2py 0.0000 0.0000 -0.2179 -0.0104 -0.0000 0.0000 0.0000 9 X :2pz 0.0000 0.0000 -0.0104 0.2179 -0.0000 0.0000 0.0000 10 X :2px 0.0001 0.0024 -0.0000 0.0000 0.3092 -0.2712 -0.0892 11 X :2py 0.0000 0.0000 -0.4503 -0.0216 -0.0000 0.0000 0.0000 12 X :2pz 0.0000 0.0000 -0.0216 0.4503 -0.0000 0.0000 0.0000 13 X :2px 0.0001 0.0048 -0.0000 0.0000 0.3946 -0.4521 0.1634 14 X :2py 0.0000 0.0000 -0.5239 -0.0251 -0.0000 0.0000 0.0000 15 X :2pz 0.0000 0.0000 -0.0251 0.5239 -0.0000 0.0000 0.0000 16 H :1s 0.0000 0.0058 -0.0000 0.0000 0.0511 0.0707 0.0416 17 H :1s 0.0001 0.0192 -0.0000 0.0000 0.2007 0.1751 1.4278 18 H :1s -0.0007 0.0395 -0.0000 0.0000 0.4022 0.7003 -1.3905 Orbital 8 9 10 11 12 13 14 1 X :1s -0.0000 -0.0000 0.0056 0.0351 0.0007 -0.0000 -0.0000 2 X :1s -0.0000 -0.0000 0.0322 0.2007 0.0029 -0.0000 -0.0000 3 X :1s -0.0000 -0.0000 -0.0941 -0.5910 0.0047 -0.0000 -0.0000 4 X :1s 0.0000 0.0000 0.1709 1.0803 -0.0002 0.0000 0.0000 5 X :1s 0.0000 0.0000 -0.3274 -2.1705 -0.0247 0.0000 0.0000 6 X :1s 0.0000 0.0000 0.2316 1.7566 -0.0302 0.0000 0.0000 7 X :2px -0.0000 -0.0000 0.1990 -0.0358 -0.0185 -0.0000 -0.0000 8 X :2py -0.0000 0.1961 -0.0000 0.0000 -0.0000 -1.2131 0.0001 9 X :2pz 0.1961 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -1.2131 10 X :2px -0.0000 -0.0000 1.0516 -0.1877 -0.0494 -0.0000 -0.0000 11 X :2py -0.0001 1.0366 -0.0000 0.0000 -0.0000 1.2533 -0.0001 12 X :2pz 1.0366 0.0001 -0.0000 0.0000 -0.0000 0.0001 1.2533 13 X :2px -0.0000 -0.0000 -1.2331 0.2597 0.0859 -0.0000 -0.0000 14 X :2py 0.0001 -1.2264 -0.0000 0.0000 -0.0000 -0.5545 0.0000 15 X :2pz -1.2264 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.5545 16 H :1s -0.0000 -0.0000 0.0284 -0.0237 1.3448 -0.0000 -0.0000 17 H :1s -0.0000 -0.0000 0.1277 0.0588 -1.3058 -0.0000 -0.0000 18 H :1s -0.0000 -0.0000 0.0758 -0.2765 0.5363 -0.0000 -0.0000 Orbital 15 3 X :1s -0.0258 4 X :1s 0.0259 5 X :1s 0.0226 6 X :1s -0.0366 7 X :2px -1.2166 10 X :2px 1.2710 13 X :2px -0.5927 16 H :1s -0.0367 17 H :1s 0.0670 18 H :1s 0.0426 Total CPU time used in SIRIUS : 0.02 seconds Total wall time used in SIRIUS : 0.16 seconds Date and time (Linux) : Tue Oct 15 10:42:08 2019 Host name : trinity .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' Total CPU time used in DALTON: 0.03 seconds Total wall time used in DALTON: 0.50 seconds Date and time (Linux) : Tue Oct 15 10:42:08 2019 Host name : trinity