GENERAL INFO

Title: H3O2_scan_frozen
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321194
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: H3O2
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -151.821858727 Eh

Energy Value Units
HF -151.8218587 Eh

Spin

S^2

S**2 before annihilation = 0.7519

JOB |

Energies

Energy Value Units
SCF Done: -151.855690751 Eh

Energy Value Units
HF -151.8556908 Eh

Spin

S^2

S**2 before annihilation = 0.7517

JOB |

Energies

Energy Value Units
SCF Done: -151.885545905 Eh

Energy Value Units
HF -151.8855459 Eh

Spin

S^2

S**2 before annihilation = 0.7515

JOB |

Energies

Energy Value Units
SCF Done: -151.911916508 Eh

Energy Value Units
HF -151.9119165 Eh

Spin

S^2

S**2 before annihilation = 0.7514

JOB |

Energies

Energy Value Units
SCF Done: -151.935132245 Eh

Energy Value Units
HF -151.9351322 Eh

Spin

S^2

S**2 before annihilation = 0.7513

JOB |

Energies

Energy Value Units
SCF Done: -151.955541793 Eh

Energy Value Units
HF -151.9555418 Eh

Spin

S^2

S**2 before annihilation = 0.7512

JOB |

Energies

Energy Value Units
SCF Done: -151.973468363 Eh

Energy Value Units
HF -151.9734684 Eh

Spin

S^2

S**2 before annihilation = 0.7511

JOB |

Energies

Energy Value Units
SCF Done: -151.989173348 Eh

Energy Value Units
HF -151.9891733 Eh

Spin

S^2

S**2 before annihilation = 0.7510

JOB |

Energies

Energy Value Units
SCF Done: -152.002928398 Eh

Energy Value Units
HF -152.0029284 Eh

Spin

S^2

S**2 before annihilation = 0.7509

JOB |

Energies

Energy Value Units
SCF Done: -152.014949677 Eh

Energy Value Units
HF -152.0149497 Eh

Spin

S^2

S**2 before annihilation = 0.7509

JOB |

Energies

Energy Value Units
SCF Done: -152.025430093 Eh

Energy Value Units
HF -152.0254301 Eh

Spin

S^2

S**2 before annihilation = 0.7508

JOB |

Energies

Energy Value Units
SCF Done: -152.034551559 Eh

Energy Value Units
HF -152.0345516 Eh

Spin

S^2

S**2 before annihilation = 0.7508

JOB |

Energies

Energy Value Units
SCF Done: -152.042485683 Eh

Energy Value Units
HF -152.0424857 Eh

Spin

S^2

S**2 before annihilation = 0.7508

JOB |

Energies

Energy Value Units
SCF Done: -152.049399641 Eh

Energy Value Units
HF -152.0493996 Eh

Spin

S^2

S**2 before annihilation = 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -152.055444477 Eh

Energy Value Units
HF -152.0554445 Eh

Spin

S^2

S**2 before annihilation = 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -152.060808571 Eh

Energy Value Units
HF -152.0608086 Eh

Spin

S^2

S**2 before annihilation = 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -152.065708048 Eh

Energy Value Units
HF -152.065708 Eh

Spin

S^2

S**2 before annihilation = 0.7507

JOB |

Energies

Energy Value Units
SCF Done: -152.070430811 Eh

Energy Value Units
HF -152.0704308 Eh

Spin

S^2

S**2 before annihilation = 0.7508

JOB |

Energies

Energy Value Units
SCF Done: -152.075325786 Eh

Energy Value Units
HF -152.0753258 Eh

Spin

S^2

S**2 before annihilation = 0.7511

JOB |

Energies

Energy Value Units
SCF Done: -152.080726329 Eh

Energy Value Units
HF -152.0807263 Eh

Spin

S^2

S**2 before annihilation = 0.7514

JOB |

Energies

Energy Value Units
SCF Done: -152.086839785 Eh

Energy Value Units
HF -152.0868398 Eh

Spin

S^2

S**2 before annihilation = 0.7519

JOB |

Energies

Energy Value Units
SCF Done: -152.093710330 Eh

Energy Value Units
HF -152.0937103 Eh

Spin

S^2

S**2 before annihilation = 0.7523

JOB |

Energies

Energy Value Units
SCF Done: -152.101249728 Eh

Energy Value Units
HF -152.1012497 Eh

Spin

S^2

S**2 before annihilation = 0.7527

JOB |

Energies

Energy Value Units
SCF Done: -152.109283814 Eh

Energy Value Units
HF -152.1092838 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.117595802 Eh

Energy Value Units
HF -152.1175958 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.125967238 Eh

Energy Value Units
HF -152.1259672 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.134211291 Eh

Energy Value Units
HF -152.1342113 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.142189908 Eh

Energy Value Units
HF -152.1421899 Eh

Spin

S^2

S**2 before annihilation = 0.7533

JOB |

Energies

Energy Value Units
SCF Done: -152.149813114 Eh

Energy Value Units
HF -152.1498131 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.157029473 Eh

Energy Value Units
HF -152.1570295 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.163814590 Eh

Energy Value Units
HF -152.1638146 Eh

Spin

S^2

S**2 before annihilation = 0.7535

JOB |

Energies

Energy Value Units
SCF Done: -152.170162528 Eh

Energy Value Units
HF -152.1701625 Eh

Spin

S^2

S**2 before annihilation = 0.7536

JOB |

Energies

Energy Value Units
SCF Done: -152.176078666 Eh

Energy Value Units
HF -152.1760787 Eh

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -152.181575777 Eh

Energy Value Units
HF -152.1815758 Eh

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -152.186670917 Eh

Energy Value Units
HF -152.1866709 Eh

Spin

S^2

S**2 before annihilation = 0.7538

JOB |

Energies

Energy Value Units
SCF Done: -152.191383538 Eh

Energy Value Units
HF -152.1913835 Eh

Spin

S^2

S**2 before annihilation = 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -152.195734320 Eh

Energy Value Units
HF -152.1957343 Eh

Spin

S^2

S**2 before annihilation = 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -152.199744692 Eh

Energy Value Units
HF -152.1997447 Eh

Spin

S^2

S**2 before annihilation = 0.7540

JOB |

Energies

Energy Value Units
SCF Done: -152.203435408 Eh

Energy Value Units
HF -152.2034354 Eh

Spin

S^2

S**2 before annihilation = 0.7540

JOB |

Energies

Energy Value Units
SCF Done: -152.206827118 Eh

Energy Value Units
HF -152.2068271 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.209939760 Eh

Energy Value Units
HF -152.2099398 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.212792279 Eh

Energy Value Units
HF -152.2127923 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.215402624 Eh

Energy Value Units
HF -152.2154026 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.217788039 Eh

Energy Value Units
HF -152.217788 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.219964721 Eh

Energy Value Units
HF -152.2199647 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.221947968 Eh

Energy Value Units
HF -152.221948 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.223752010 Eh

Energy Value Units
HF -152.223752 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.225390404 Eh

Energy Value Units
HF -152.2253904 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.226875760 Eh

Energy Value Units
HF -152.2268758 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.228219732 Eh

Energy Value Units
HF -152.2282197 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.229433290 Eh

Energy Value Units
HF -152.2294333 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.230526767 Eh

Energy Value Units
HF -152.2305268 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.231509597 Eh

Energy Value Units
HF -152.2315096 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.232390790 Eh

Energy Value Units
HF -152.2323908 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.233178722 Eh

Energy Value Units
HF -152.2331787 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.233880957 Eh

Energy Value Units
HF -152.233881 Eh

Spin

S^2

S**2 before annihilation = 0.7543

JOB |

Energies

Energy Value Units
SCF Done: -152.234504772 Eh

Energy Value Units
HF -152.2345048 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.235056620 Eh

Energy Value Units
HF -152.2350566 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.235518686 Eh

Energy Value Units
HF -152.2355187 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.235968540 Eh

Energy Value Units
HF -152.2359685 Eh

Spin

S^2

S**2 before annihilation = 0.7542

JOB |

Energies

Energy Value Units
SCF Done: -152.236319119 Eh

Energy Value Units
HF -152.2363191 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.236660011 Eh

Energy Value Units
HF -152.23666 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.236918730 Eh

Energy Value Units
HF -152.2369187 Eh

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -152.237171089 Eh

Energy Value Units
HF -152.2371711 Eh

Spin

S^2

S**2 before annihilation = 0.7540

JOB |

Energies

Energy Value Units
SCF Done: -152.237354712 Eh

Energy Value Units
HF -152.2373547 Eh

Spin

S^2

S**2 before annihilation = 0.7540

JOB |

Energies

Energy Value Units
SCF Done: -152.237506155 Eh

Energy Value Units
HF -152.2375062 Eh

Spin

S^2

S**2 before annihilation = 0.7540

JOB |

Energies

Energy Value Units
SCF Done: -152.237664378 Eh

Energy Value Units
HF -152.2376644 Eh

Spin

S^2

S**2 before annihilation = 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -152.237760849 Eh

Energy Value Units
HF -152.2377608 Eh

Spin

S^2

S**2 before annihilation = 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -152.237833892 Eh

Energy Value Units
HF -152.2378339 Eh

Spin

S^2

S**2 before annihilation = 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -152.237908581 Eh

Energy Value Units
HF -152.2379086 Eh

Spin

S^2

S**2 before annihilation = 0.7538

JOB |

Energies

Energy Value Units
SCF Done: -152.237942012 Eh

Energy Value Units
HF -152.237942 Eh

Spin

S^2

S**2 before annihilation = 0.7538

JOB |

Energies

Energy Value Units
SCF Done: -152.237958810 Eh

Energy Value Units
HF -152.2379588 Eh

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -152.237973007 Eh

Energy Value Units
HF -152.237973 Eh

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -152.237962410 Eh

Energy Value Units
HF -152.2379624 Eh

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -152.237940436 Eh

Energy Value Units
HF -152.2379404 Eh

Spin

S^2

S**2 before annihilation = 0.7536

JOB |

Energies

Energy Value Units
SCF Done: -152.237896567 Eh

Energy Value Units
HF -152.2378966 Eh

Spin

S^2

S**2 before annihilation = 0.7536

JOB |

Energies

Energy Value Units
SCF Done: -152.237856376 Eh

Energy Value Units
HF -152.2378564 Eh

Spin

S^2

S**2 before annihilation = 0.7536

JOB |

Energies

Energy Value Units
SCF Done: -152.237793997 Eh

Energy Value Units
HF -152.237794 Eh

Spin

S^2

S**2 before annihilation = 0.7535

JOB |

Energies

Energy Value Units
SCF Done: -152.237739962 Eh

Energy Value Units
HF -152.23774 Eh

Spin

S^2

S**2 before annihilation = 0.7535

JOB |

Energies

Energy Value Units
SCF Done: -152.237664804 Eh

Energy Value Units
HF -152.2376648 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.237589389 Eh

Energy Value Units
HF -152.2375894 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.237510296 Eh

Energy Value Units
HF -152.2375103 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.237426909 Eh

Energy Value Units
HF -152.2374269 Eh

Spin

S^2

S**2 before annihilation = 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -152.237340110 Eh

Energy Value Units
HF -152.2373401 Eh

Spin

S^2

S**2 before annihilation = 0.7533

JOB |

Energies

Energy Value Units
SCF Done: -152.237250579 Eh

Energy Value Units
HF -152.2372506 Eh

Spin

S^2

S**2 before annihilation = 0.7533

JOB |

Energies

Energy Value Units
SCF Done: -152.237158857 Eh

Energy Value Units
HF -152.2371589 Eh

Spin

S^2

S**2 before annihilation = 0.7533

JOB |

Energies

Energy Value Units
SCF Done: -152.237065366 Eh

Energy Value Units
HF -152.2370654 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.236970609 Eh

Energy Value Units
HF -152.2369706 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.236874872 Eh

Energy Value Units
HF -152.2368749 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.236778515 Eh

Energy Value Units
HF -152.2367785 Eh

Spin

S^2

S**2 before annihilation = 0.7532

JOB |

Energies

Energy Value Units
SCF Done: -152.236681833 Eh

Energy Value Units
HF -152.2366818 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.236585168 Eh

Energy Value Units
HF -152.2365852 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.236488770 Eh

Energy Value Units
HF -152.2364888 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.236392958 Eh

Energy Value Units
HF -152.236393 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.236297884 Eh

Energy Value Units
HF -152.2362979 Eh

Spin

S^2

S**2 before annihilation = 0.7531

JOB |

Energies

Energy Value Units
SCF Done: -152.236203736 Eh

Energy Value Units
HF -152.2362037 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.236110714 Eh

Energy Value Units
HF -152.2361107 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.236018972 Eh

Energy Value Units
HF -152.236019 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.235928685 Eh

Energy Value Units
HF -152.2359287 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.235839738 Eh

Energy Value Units
HF -152.2358397 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.235752362 Eh

Energy Value Units
HF -152.2357524 Eh

Spin

S^2

S**2 before annihilation = 0.7530

JOB |

Energies

Energy Value Units
SCF Done: -152.235666454 Eh

Energy Value Units
HF -152.2356665 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235582120 Eh

Energy Value Units
HF -152.2355821 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235499400 Eh

Energy Value Units
HF -152.2354994 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235418244 Eh

Energy Value Units
HF -152.2354182 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235338755 Eh

Energy Value Units
HF -152.2353388 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235260995 Eh

Energy Value Units
HF -152.235261 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235184829 Eh

Energy Value Units
HF -152.2351848 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235110290 Eh

Energy Value Units
HF -152.2351103 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.235037467 Eh

Energy Value Units
HF -152.2350375 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.234966220 Eh

Energy Value Units
HF -152.2349662 Eh

Spin

S^2

S**2 before annihilation = 0.7529

JOB |

Energies

Energy Value Units
SCF Done: -152.234896536 Eh

Energy Value Units
HF -152.2348965 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234828365 Eh

Energy Value Units
HF -152.2348284 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234761649 Eh

Energy Value Units
HF -152.2347616 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234696369 Eh

Energy Value Units
HF -152.2346964 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234632433 Eh

Energy Value Units
HF -152.2346324 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234569818 Eh

Energy Value Units
HF -152.2345698 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234508459 Eh

Energy Value Units
HF -152.2345085 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234448301 Eh

Energy Value Units
HF -152.2344483 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234389315 Eh

Energy Value Units
HF -152.2343893 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234331515 Eh

Energy Value Units
HF -152.2343315 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234274962 Eh

Energy Value Units
HF -152.234275 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234219474 Eh

Energy Value Units
HF -152.2342195 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234165160 Eh

Energy Value Units
HF -152.2341652 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234111866 Eh

Energy Value Units
HF -152.2341119 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234059695 Eh

Energy Value Units
HF -152.2340597 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.234008503 Eh

Energy Value Units
HF -152.2340085 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233958429 Eh

Energy Value Units
HF -152.2339584 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233909166 Eh

Energy Value Units
HF -152.2339092 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233860846 Eh

Energy Value Units
HF -152.2338608 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233813353 Eh

Energy Value Units
HF -152.2338134 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233766788 Eh

Energy Value Units
HF -152.2337668 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233720883 Eh

Energy Value Units
HF -152.2337209 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233675781 Eh

Energy Value Units
HF -152.2336758 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233631377 Eh

Energy Value Units
HF -152.2336314 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233587620 Eh

Energy Value Units
HF -152.2335876 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233544529 Eh

Energy Value Units
HF -152.2335445 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233502074 Eh

Energy Value Units
HF -152.2335021 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233460251 Eh

Energy Value Units
HF -152.2334603 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233419078 Eh

Energy Value Units
HF -152.2334191 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233378576 Eh

Energy Value Units
HF -152.2333786 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233338635 Eh

Energy Value Units
HF -152.2333386 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233299322 Eh

Energy Value Units
HF -152.2332993 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233260504 Eh

Energy Value Units
HF -152.2332605 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233206619 Eh

Energy Value Units
HF -152.2332066 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233165513 Eh

Energy Value Units
HF -152.2331655 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233129324 Eh

Energy Value Units
HF -152.2331293 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233088251 Eh

Energy Value Units
HF -152.2330883 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233044025 Eh

Energy Value Units
HF -152.233044 Eh

Spin

S^2

S**2 before annihilation = 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -152.233009252 Eh

Energy Value Units
HF -152.2330093 Eh

Spin

S^2

S**2 before annihilation = 0.7527

JOB |

Energies

Energy Value Units
SCF Done: -152.232979156 Eh

Energy Value Units
HF -152.2329792 Eh

Spin

S^2

S**2 before annihilation = 0.7527

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