$VAR1 = \{
            '21' => {
                      'O' => {
                               'S' => [
                                        '0.00427',
                                        '-0.00519',
                                        '-0.00868'
                                      ],
                               'PZ' => [
                                         '-0.00179',
                                         '0.00326'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.50749',
                               'PX' => [
                                         '0.00127',
                                         '0.00352'
                                       ],
                               'ev' => '-13.80950',
                               'PY' => [
                                         '0.06160',
                                         '0.06868'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '-0.00291',
                                         '0.00139'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'ev' => '-13.80950'
                              },
                      '2H' => {
                                'S' => [
                                         '0.08655',
                                         '0.10503'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'ev' => '-13.80950'
                              },
                      'N' => {
                               'S' => [
                                        '0.00300',
                                        '-0.00424',
                                        '-0.00542'
                                      ],
                               'PZ' => [
                                         '-0.04349',
                                         '-0.04698'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.50749',
                               'PX' => [
                                         '-0.09053',
                                         '-0.09071'
                                       ],
                               'ev' => '-13.80950',
                               'PY' => [
                                         '-0.07229',
                                         '-0.09470'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '-0.04161',
                                          '-0.03252'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.50749',
                                 'ev' => '-13.80950'
                               },
                      'CB' => {
                                'S' => [
                                         '0.01420',
                                         '-0.01398',
                                         '-0.03350'
                                       ],
                                'PZ' => [
                                          '-0.14795',
                                          '-0.14225'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'PX' => [
                                          '-0.13846',
                                          '-0.12396'
                                        ],
                                'ev' => '-13.80950',
                                'PY' => [
                                          '-0.19528',
                                          '-0.13480'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '0.01445',
                                          '0.02561'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.50749',
                                 'ev' => '-13.80950'
                               },
                      'HA' => {
                                'S' => [
                                         '0.17601',
                                         '0.16280'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'ev' => '-13.80950'
                              },
                      'O1' => {
                                'S' => [
                                         '-0.00223',
                                         '0.00545',
                                         '-0.00299'
                                       ],
                                'PZ' => [
                                          '-0.10210',
                                          '-0.12815'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'PX' => [
                                          '-0.09459',
                                          '-0.10630'
                                        ],
                                'ev' => '-13.80950',
                                'PY' => [
                                          '0.06322',
                                          '0.08028'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '-0.08702',
                                        '-0.07529'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-0.50749',
                               'ev' => '-13.80950'
                             },
                      '2HB' => {
                                 'S' => [
                                          '0.16934',
                                          '0.18247'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.50749',
                                 'ev' => '-13.80950'
                               },
                      'C' => {
                               'S' => [
                                        '0.00210',
                                        '-0.00380',
                                        '-0.01077'
                                      ],
                               'PZ' => [
                                         '-0.01196',
                                         '-0.02478'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.50749',
                               'PX' => [
                                         '0.02011',
                                         '-0.01755'
                                       ],
                               'ev' => '-13.80950',
                               'PY' => [
                                         '-0.03560',
                                         '0.01366'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '0.01029',
                                         '-0.00846',
                                         '-0.04158'
                                       ],
                                'PZ' => [
                                          '0.14202',
                                          '0.15359'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.50749',
                                'PX' => [
                                          '0.17594',
                                          '0.18186'
                                        ],
                                'ev' => '-13.80950',
                                'PY' => [
                                          '0.18392',
                                          '0.14525'
                                        ]
                              }
                    },
            '7' => {
                     'O' => {
                              'S' => [
                                       '-0.13817',
                                       '0.12716',
                                       '0.43615'
                                     ],
                              'PZ' => [
                                        '0.02689',
                                        '0.02196'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-1.47164',
                              'PX' => [
                                        '-0.02948',
                                        '-0.02444'
                                      ],
                              'ev' => '-40.04534',
                              'PY' => [
                                        '0.08484',
                                        '0.09840'
                                      ]
                            },
                     'H1' => {
                               'S' => [
                                        '0.05986',
                                        '0.01141'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'ev' => '-40.04534'
                             },
                     '2H' => {
                               'S' => [
                                        '0.00337',
                                        '-0.00107'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'ev' => '-40.04534'
                             },
                     'N' => {
                              'S' => [
                                       '-0.00671',
                                       '0.00738',
                                       '0.01517'
                                     ],
                              'PZ' => [
                                        '-0.00224',
                                        '-0.00058'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-1.47164',
                              'PX' => [
                                        '0.00513',
                                        '0.00281'
                                      ],
                              'ev' => '-40.04534',
                              'PY' => [
                                        '-0.00318',
                                        '0.00014'
                                      ]
                            },
                     '1HB' => {
                                'S' => [
                                         '0.00127',
                                         '-0.00377'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.47164',
                                'ev' => '-40.04534'
                              },
                     'CB' => {
                               'S' => [
                                        '-0.00348',
                                        '0.00663',
                                        '-0.00703'
                                      ],
                               'PZ' => [
                                         '-0.00211',
                                         '0.00164'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'PX' => [
                                         '0.00407',
                                         '-0.00707'
                                       ],
                               'ev' => '-40.04534',
                               'PY' => [
                                         '0.00259',
                                         '-0.00601'
                                       ]
                             },
                     '3HB' => {
                                'S' => [
                                         '0.00275',
                                         '0.00168'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.47164',
                                'ev' => '-40.04534'
                              },
                     'HA' => {
                               'S' => [
                                        '0.00575',
                                        '-0.00479'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'ev' => '-40.04534'
                             },
                     'O1' => {
                               'S' => [
                                        '-0.15512',
                                        '0.14126',
                                        '0.48257'
                                      ],
                               'PZ' => [
                                         '-0.00536',
                                         '-0.01123'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'PX' => [
                                         '0.00611',
                                         '0.01242'
                                       ],
                               'ev' => '-40.04534',
                               'PY' => [
                                         '-0.06697',
                                         '-0.09484'
                                       ]
                             },
                     'H' => {
                              'S' => [
                                       '0.00358',
                                       '0.00167'
                                     ],
                              'symmetry' => 'A',
                              'au' => '-1.47164',
                              'ev' => '-40.04534'
                            },
                     '2HB' => {
                                'S' => [
                                         '0.00202',
                                         '0.00020'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.47164',
                                'ev' => '-40.04534'
                              },
                     'C' => {
                              'S' => [
                                       '-0.12715',
                                       '0.14600',
                                       '0.10835'
                                     ],
                              'PZ' => [
                                        '-0.05563',
                                        '0.04079'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-1.47164',
                              'PX' => [
                                        '0.06260',
                                        '-0.04425'
                                      ],
                              'ev' => '-40.04534',
                              'PY' => [
                                        '-0.02983',
                                        '0.02451'
                                      ]
                            },
                     'CA' => {
                               'S' => [
                                        '-0.01934',
                                        '0.01840',
                                        '0.01337'
                                      ],
                               'PZ' => [
                                         '-0.01482',
                                         '0.01011'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.47164',
                               'PX' => [
                                         '0.01417',
                                         '-0.01136'
                                       ],
                               'ev' => '-40.04534',
                               'PY' => [
                                         '-0.00047',
                                         '-0.01019'
                                       ]
                             }
                   },
            '17' => {
                      'O' => {
                               'S' => [
                                        '0.01417',
                                        '-0.01514',
                                        '-0.04516'
                                      ],
                               'PZ' => [
                                         '0.12220',
                                         '0.12368'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.59102',
                               'PX' => [
                                         '0.00491',
                                         '0.00079'
                                       ],
                               'ev' => '-16.08258',
                               'PY' => [
                                         '0.06773',
                                         '0.07601'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '-0.00680',
                                         '-0.00058'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'ev' => '-16.08258'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.11165',
                                         '-0.10105'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'ev' => '-16.08258'
                              },
                      'N' => {
                               'S' => [
                                        '-0.00303',
                                        '0.00318',
                                        '0.00438'
                                      ],
                               'PZ' => [
                                         '0.10352',
                                         '0.10590'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.59102',
                               'PX' => [
                                         '0.14338',
                                         '0.13300'
                                       ],
                               'ev' => '-16.08258',
                               'PY' => [
                                         '-0.07226',
                                         '-0.06625'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '0.02617',
                                          '0.02229'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.59102',
                                 'ev' => '-16.08258'
                               },
                      'CB' => {
                                'S' => [
                                         '-0.00493',
                                         '0.00195',
                                         '0.03986'
                                       ],
                                'PZ' => [
                                          '-0.12750',
                                          '-0.10228'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'PX' => [
                                          '-0.18200',
                                          '-0.13025'
                                        ],
                                'ev' => '-16.08258',
                                'PY' => [
                                          '0.01994',
                                          '0.02326'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '-0.09976',
                                          '-0.08517'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.59102',
                                 'ev' => '-16.08258'
                               },
                      'HA' => {
                                'S' => [
                                         '-0.08184',
                                         '-0.04885'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'ev' => '-16.08258'
                              },
                      'O1' => {
                                'S' => [
                                         '-0.00987',
                                         '0.00970',
                                         '0.04161'
                                       ],
                                'PZ' => [
                                          '0.16888',
                                          '0.18784'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'PX' => [
                                          '0.13312',
                                          '0.15424'
                                        ],
                                'ev' => '-16.08258',
                                'PY' => [
                                          '0.08826',
                                          '0.09802'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '0.00358',
                                        '0.00383'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-0.59102',
                               'ev' => '-16.08258'
                             },
                      '2HB' => {
                                 'S' => [
                                          '0.13480',
                                          '0.11179'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.59102',
                                 'ev' => '-16.08258'
                               },
                      'C' => {
                               'S' => [
                                        '-0.01040',
                                        '0.01620',
                                        '0.02429'
                                      ],
                               'PZ' => [
                                         '0.07506',
                                         '0.12813'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.59102',
                               'PX' => [
                                         '0.06619',
                                         '0.04457'
                                       ],
                               'ev' => '-16.08258',
                               'PY' => [
                                         '-0.07994',
                                         '-0.00115'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '0.00876',
                                         '-0.00348',
                                         '-0.09253'
                                       ],
                                'PZ' => [
                                          '-0.10881',
                                          '-0.10290'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.59102',
                                'PX' => [
                                          '-0.08398',
                                          '-0.08480'
                                        ],
                                'ev' => '-16.08258',
                                'PY' => [
                                          '0.13006',
                                          '0.10528'
                                        ]
                              }
                    },
            '2' => {
                     'O' => {
                              'S' => [
                                       '-0.98386',
                                       '-0.10104',
                                       '0.06088'
                                     ],
                              'PZ' => [
                                        '-0.00148',
                                        '0.00532'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-20.45709',
                              'PX' => [
                                        '0.00164',
                                        '-0.00592'
                                      ],
                              'ev' => '-556.66591',
                              'PY' => [
                                        '-0.00425',
                                        '0.01498'
                                      ]
                            },
                     'H1' => {
                               'S' => [
                                        '-0.00160',
                                        '0.00049'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'ev' => '-556.66591'
                             },
                     '2H' => {
                               'S' => [
                                        '0.00073',
                                        '0.00072'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'ev' => '-556.66591'
                             },
                     'N' => {
                              'S' => [
                                       '-0.00002',
                                       '0.00003',
                                       '0.00305'
                                     ],
                              'PZ' => [
                                        '-0.00051',
                                        '0.00249'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-20.45709',
                              'PX' => [
                                        '0.00008',
                                        '0.00205'
                                      ],
                              'ev' => '-556.66591',
                              'PY' => [
                                        '-0.00022',
                                        '-0.00049'
                                      ]
                            },
                     '1HB' => {
                                'S' => [
                                         '0.00059',
                                         '0.00135'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-20.45709',
                                'ev' => '-556.66591'
                              },
                     'CB' => {
                               'S' => [
                                        '0.00003',
                                        '-0.00003',
                                        '-0.00527'
                                      ],
                               'PZ' => [
                                         '0.00050',
                                         '-0.00295'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'PX' => [
                                         '-0.00039',
                                         '-0.00059'
                                       ],
                               'ev' => '-556.66591',
                               'PY' => [
                                         '-0.00030',
                                         '-0.00231'
                                       ]
                             },
                     '3HB' => {
                                'S' => [
                                         '0.00020',
                                         '0.00014'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-20.45709',
                                'ev' => '-556.66591'
                              },
                     'HA' => {
                               'S' => [
                                        '0.00026',
                                        '0.00131'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'ev' => '-556.66591'
                             },
                     'O1' => {
                               'S' => [
                                        '-0.00219',
                                        '0.00011',
                                        '-0.00312'
                                      ],
                               'PZ' => [
                                         '0.00058',
                                         '-0.00365'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'PX' => [
                                         '-0.00067',
                                         '0.00413'
                                       ],
                               'ev' => '-556.66591',
                               'PY' => [
                                         '0.00034',
                                         '-0.00210'
                                       ]
                             },
                     'H' => {
                              'S' => [
                                       '-0.00019',
                                       '0.00012'
                                     ],
                              'symmetry' => 'A',
                              'au' => '-20.45709',
                              'ev' => '-556.66591'
                            },
                     '2HB' => {
                                'S' => [
                                         '-0.00043',
                                         '-0.00050'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-20.45709',
                                'ev' => '-556.66591'
                              },
                     'C' => {
                              'S' => [
                                       '-0.00033',
                                       '-0.00190',
                                       '-0.01809'
                                     ],
                              'PZ' => [
                                        '0.00069',
                                        '0.01056'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-20.45709',
                              'PX' => [
                                        '-0.00077',
                                        '-0.01155'
                                      ],
                              'ev' => '-556.66591',
                              'PY' => [
                                        '0.00159',
                                        '0.02654'
                                      ]
                            },
                     'CA' => {
                               'S' => [
                                        '0.00005',
                                        '0.00030',
                                        '-0.00672'
                                      ],
                               'PZ' => [
                                         '0.00001',
                                         '0.00331'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-20.45709',
                               'PX' => [
                                         '0.00012',
                                         '-0.00391'
                                       ],
                               'ev' => '-556.66591',
                               'PY' => [
                                         '0.00088',
                                         '-0.01138'
                                       ]
                             }
                   },
            'HOMO' => '24',
            '1' => {
                     'O' => {
                              'S' => [
                                       '-0.00223',
                                       '-0.00050',
                                       '0.00214'
                                     ],
                              'PZ' => [
                                        '-0.00047',
                                        '0.00278'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-20.50422',
                              'PX' => [
                                        '0.00049',
                                        '-0.00301'
                                      ],
                              'ev' => '-557.94838',
                              'PY' => [
                                        '0.00025',
                                        '-0.00250'
                                      ]
                            },
                     'H1' => {
                               'S' => [
                                        '0.00317',
                                        '0.00390'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-20.50422',
                               'ev' => '-557.94838'
                             },
                     '2H' => {
                               'S' => [
                                        '0.00055',
                                        '0.00011'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-20.50422',
                               'ev' => '-557.94838'
                             },
                     'N' => {
                              'S' => [
                                       '-0.00002',
                                       '-0.00005',
                                       '0.00196'
                                     ],
                              'PZ' => [
                                        '-0.00030',
                                        '0.00154'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-20.50422',
                              'PX' => [
                                        '-0.00002',
                                        '0.00119'
                                      ],
                              'ev' => '-557.94838',
                              'PY' => [
                                        '-0.00003',
                                        '-0.00096'
                                      ]
                            },
                     '1HB' => {
                                'S' => [
                                         '0.00035',
                                         '0.00215'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-20.50422',
                                'ev' => '-557.94838'
                              },
                     'CB' => {
                               'S' => [
                                        '-0.00011',
                                        '-0.00091',
                                        '-0.00095'
                                      ],
                               'PZ' => [
                                         '0.00060',
                                         '-0.00348'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-20.50422',
                               'PX' => [
                                         '-0.00070',
                                         '0.00169'
                                       ],
                               'ev' => '-557.94838',
                               'PY' => [
                                         '-0.00024',
                                         '-0.00072'
                                       ]
                             },
                     '3HB' => {
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                                         '-0.03078',
                                         '0.01883',
                                         '0.18161'
                                       ],
                                'PZ' => [
                                          '0.00972',
                                          '-0.02781'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.68910',
                                'PX' => [
                                          '-0.11659',
                                          '-0.08595'
                                        ],
                                'ev' => '-18.75149',
                                'PY' => [
                                          '-0.00285',
                                          '-0.05687'
                                        ]
                              }
                    },
            'temp' => {
                        '6' => 'O1',
                        '11' => '3HB',
                        '3' => 'C',
                        'include' => [
                                       1,
                                       2,
                                       3,
                                       4,
                                       5,
                                       6,
                                       7,
                                       8,
                                       9,
                                       10,
                                       11,
                                       12,
                                       13
                                     ],
                        '7' => 'H',
                        '9' => 'CB',
                        '12' => '2HB',
                        '2' => 'CA',
                        '8' => 'HA',
                        'hessian' => [
                                       [
                                         1,
                                         5,
                                         '1'
                                       ],
                                       [
                                         3,
                                         6,
                                         '1'
                                       ],
                                       [
                                         1,
                                         2,
                                         '1'
                                       ],
                                       [
                                         1,
                                         7,
                                         '1'
                                       ],
                                       [
                                         2,
                                         3,
                                         '1'
                                       ],
                                       [
                                         2,
                                         8,
                                         '1'
                                       ],
                                       [
                                         2,
                                         9,
                                         '1'
                                       ],
                                       [
                                         3,
                                         4,
                                         '2'
                                       ],
                                       [
                                         9,
                                         10,
                                         '1'
                                       ],
                                       [
                                         9,
                                         11,
                                         '1'
                                       ],
                                       [
                                         9,
                                         12,
                                         '1'
                                       ],
                                       [
                                         6,
                                         13,
                                         '1'
                                       ]
                                     ],
                        '1' => 'N',
                        '4' => 'O',
                        '13' => 'H1',
                        '10' => '1HB',
                        '5' => '2H'
                      },
            '24' => {
                      'O' => {
                               'S' => [
                                        '0.00353',
                                        '-0.00235',
                                        '-0.03043'
                                      ],
                               'PZ' => [
                                         '-0.13141',
                                         '-0.17434'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.37440',
                               'PX' => [
                                         '0.14081',
                                         '0.18027'
                                       ],
                               'ev' => '-10.18807',
                               'PY' => [
                                         '0.06040',
                                         '0.07528'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '0.01198',
                                         '0.04976'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'ev' => '-10.18807'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.03918',
                                         '-0.04310'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'ev' => '-10.18807'
                              },
                      'N' => {
                               'S' => [
                                        '-0.04657',
                                        '0.05085',
                                        '0.18402'
                                      ],
                               'PZ' => [
                                         '0.32351',
                                         '0.42515'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.37440',
                               'PX' => [
                                         '-0.23545',
                                         '-0.33270'
                                       ],
                               'ev' => '-10.18807',
                               'PY' => [
                                         '0.04032',
                                         '0.06794'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '0.01179',
                                          '0.04045'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.37440',
                                 'ev' => '-10.18807'
                               },
                      'CB' => {
                                'S' => [
                                         '0.00792',
                                         '-0.00214',
                                         '-0.04901'
                                       ],
                                'PZ' => [
                                          '0.01592',
                                          '0.01666'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'PX' => [
                                          '-0.01026',
                                          '-0.04372'
                                        ],
                                'ev' => '-10.18807',
                                'PY' => [
                                          '-0.05539',
                                          '-0.05113'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '0.02567',
                                          '0.02066'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.37440',
                                 'ev' => '-10.18807'
                               },
                      'HA' => {
                                'S' => [
                                         '-0.07863',
                                         '-0.10566'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'ev' => '-10.18807'
                              },
                      'O1' => {
                                'S' => [
                                         '0.00862',
                                         '0.00024',
                                         '-0.07797'
                                       ],
                                'PZ' => [
                                          '-0.03106',
                                          '-0.04964'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'PX' => [
                                          '-0.00482',
                                          '0.00882'
                                        ],
                                'ev' => '-10.18807',
                                'PY' => [
                                          '0.09425',
                                          '0.12027'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '-0.03668',
                                        '-0.02209'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-0.37440',
                               'ev' => '-10.18807'
                             },
                      '2HB' => {
                                 'S' => [
                                          '-0.00939',
                                          '-0.03069'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.37440',
                                 'ev' => '-10.18807'
                               },
                      'C' => {
                               'S' => [
                                        '-0.03984',
                                        '0.04177',
                                        '0.21891'
                                      ],
                               'PZ' => [
                                         '0.10581',
                                         '0.07656'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.37440',
                               'PX' => [
                                         '-0.12223',
                                         '-0.06645'
                                       ],
                               'ev' => '-10.18807',
                               'PY' => [
                                         '0.02617',
                                         '0.00320'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '0.00541',
                                         '-0.01152',
                                         '0.03835'
                                       ],
                                'PZ' => [
                                          '-0.11887',
                                          '-0.06962'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.37440',
                                'PX' => [
                                          '0.09477',
                                          '0.02537'
                                        ],
                                'ev' => '-10.18807',
                                'PY' => [
                                          '-0.03542',
                                          '0.00541'
                                        ]
                              }
                    },
            '10' => {
                      'O' => {
                               'S' => [
                                        '0.03201',
                                        '-0.03129',
                                        '-0.10995'
                                      ],
                               'PZ' => [
                                         '0.01775',
                                         '0.01363'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.01805',
                               'PX' => [
                                         '-0.01766',
                                         '-0.01621'
                                       ],
                               'ev' => '-27.70259',
                               'PY' => [
                                         '-0.00886',
                                         '-0.00935'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '-0.02193',
                                         '-0.01452'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'ev' => '-27.70259'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.07512',
                                         '-0.02793'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'ev' => '-27.70259'
                              },
                      'N' => {
                               'S' => [
                                        '0.11138',
                                        '-0.09397',
                                        '-0.38956'
                                      ],
                               'PZ' => [
                                         '0.04644',
                                         '0.04278'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.01805',
                               'PX' => [
                                         '0.00722',
                                         '-0.01885'
                                       ],
                               'ev' => '-27.70259',
                               'PY' => [
                                         '-0.05415',
                                         '-0.00854'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '0.07073',
                                          '-0.00438'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-1.01805',
                                 'ev' => '-27.70259'
                               },
                      'CB' => {
                                'S' => [
                                         '-0.14188',
                                         '0.14039',
                                         '0.36937'
                                       ],
                                'PZ' => [
                                          '-0.00480',
                                          '0.00887'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'PX' => [
                                          '0.03034',
                                          '0.00301'
                                        ],
                                'ev' => '-27.70259',
                                'PY' => [
                                          '0.02578',
                                          '-0.00838'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '0.07840',
                                          '-0.00116'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-1.01805',
                                 'ev' => '-27.70259'
                               },
                      'HA' => {
                                'S' => [
                                         '0.06169',
                                         '-0.00019'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'ev' => '-27.70259'
                              },
                      'O1' => {
                                'S' => [
                                         '0.00916',
                                         '-0.00795',
                                         '-0.03642'
                                       ],
                                'PZ' => [
                                          '0.02517',
                                          '0.01661'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'PX' => [
                                          '-0.02280',
                                          '-0.01484'
                                        ],
                                'ev' => '-27.70259',
                                'PY' => [
                                          '-0.00895',
                                          '-0.00679'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '-0.08317',
                                        '-0.03214'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-1.01805',
                               'ev' => '-27.70259'
                             },
                      '2HB' => {
                                 'S' => [
                                          '0.07415',
                                          '0.00283'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-1.01805',
                                 'ev' => '-27.70259'
                               },
                      'C' => {
                               'S' => [
                                        '-0.04078',
                                        '0.05696',
                                        '0.05073'
                                      ],
                               'PZ' => [
                                         '0.06886',
                                         '0.01572'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-1.01805',
                               'PX' => [
                                         '-0.06895',
                                         '-0.00565'
                                       ],
                               'ev' => '-27.70259',
                               'PY' => [
                                         '0.02269',
                                         '0.00838'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '-0.10883',
                                         '0.09861',
                                         '0.33889'
                                       ],
                                'PZ' => [
                                          '0.00771',
                                          '-0.02018'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-1.01805',
                                'PX' => [
                                          '0.03011',
                                          '0.01978'
                                        ],
                                'ev' => '-27.70259',
                                'PY' => [
                                          '-0.10389',
                                          '-0.03792'
                                        ]
                              }
                    },
            'molecule' => {
                            'energy' => [
                                          'E(HF)',
                                          '-320.0696375',
                                          'a.u.'
                                        ],
                            'RunType' => 'Geometry optimization',
                            'model' => 'RHF/3-21G(*)',
                            'Name' => 'ALANINE'
                          },
            '11' => {
                      'O' => {
                               'S' => [
                                        '0.04054',
                                        '-0.04021',
                                        '-0.14394'
                                      ],
                               'PZ' => [
                                         '0.02619',
                                         '0.01668'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.91038',
                               'PX' => [
                                         '-0.02026',
                                         '-0.01270'
                                       ],
                               'ev' => '-24.77269',
                               'PY' => [
                                         '0.01978',
                                         '0.02141'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '-0.10624',
                                         '-0.05530'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'ev' => '-24.77269'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.04723',
                                         '-0.02525'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'ev' => '-24.77269'
                              },
                      'N' => {
                               'S' => [
                                        '0.03836',
                                        '-0.03280',
                                        '-0.14387'
                                      ],
                               'PZ' => [
                                         '0.01852',
                                         '0.01527'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.91038',
                               'PX' => [
                                         '0.04930',
                                         '0.02502'
                                       ],
                               'ev' => '-24.77269',
                               'PY' => [
                                         '-0.01780',
                                         '-0.00166'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '-0.08987',
                                          '-0.02828'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.91038',
                                 'ev' => '-24.77269'
                               },
                      'CB' => {
                                'S' => [
                                         '0.13063',
                                         '-0.11594',
                                         '-0.43769'
                                       ],
                                'PZ' => [
                                          '-0.00874',
                                          '0.00887'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'PX' => [
                                          '0.03555',
                                          '-0.00480'
                                        ],
                                'ev' => '-24.77269',
                                'PY' => [
                                          '0.02650',
                                          '-0.01123'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '-0.07718',
                                          '-0.01805'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.91038',
                                 'ev' => '-24.77269'
                               },
                      'HA' => {
                                'S' => [
                                         '0.05359',
                                         '0.00587'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'ev' => '-24.77269'
                              },
                      'O1' => {
                                'S' => [
                                         '0.03050',
                                         '-0.02903',
                                         '-0.11800'
                                       ],
                                'PZ' => [
                                          '0.11082',
                                          '0.09440'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'PX' => [
                                          '-0.11627',
                                          '-0.09885'
                                        ],
                                'ev' => '-24.77269',
                                'PY' => [
                                          '-0.06378',
                                          '-0.05966'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '-0.01798',
                                        '-0.01514'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-0.91038',
                               'ev' => '-24.77269'
                             },
                      '2HB' => {
                                 'S' => [
                                          '-0.08384',
                                          '-0.02060'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.91038',
                                 'ev' => '-24.77269'
                               },
                      'C' => {
                               'S' => [
                                        '-0.10158',
                                        '0.12363',
                                        '0.23768'
                                      ],
                               'PZ' => [
                                         '0.08301',
                                         '0.06332'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.91038',
                               'PX' => [
                                         '-0.07175',
                                         '-0.05643'
                                       ],
                               'ev' => '-24.77269',
                               'PY' => [
                                         '0.08846',
                                         '0.03947'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '-0.06717',
                                         '0.06051',
                                         '0.24106'
                                       ],
                                'PZ' => [
                                          '-0.05024',
                                          '-0.01096'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.91038',
                                'PX' => [
                                          '0.13511',
                                          '0.04254'
                                        ],
                                'ev' => '-24.77269',
                                'PY' => [
                                          '0.05065',
                                          '0.00411'
                                        ]
                              }
                    },
            'coords' => {
                          'O' => [
                                   '1.5024224',
                                   '-1.1434831',
                                   '-0.9508208'
                                 ],
                          'H1' => [
                                    '2.2710107',
                                    '0.9820317',
                                    '-1.6233733'
                                  ],
                          '2H' => [
                                    '-1.5102836',
                                    '1.0801283',
                                    '-0.5928874'
                                  ],
                          'N' => [
                                   '-0.8981541',
                                   '1.2399530',
                                   '0.1878925'
                                 ],
                          '1HB' => [
                                     '-1.5898134',
                                     '-1.0535226',
                                     '1.3946971'
                                   ],
                          'CB' => [
                                    '-0.8541155',
                                    '-1.1829227',
                                    '0.6134364'
                                  ],
                          '3HB' => [
                                     '-0.2164151',
                                     '-2.0235609',
                                     '0.8466408'
                                   ],
                          'HA' => [
                                    '0.4712714',
                                    '0.3011967',
                                    '1.4180823'
                                  ],
                          'O1' => [
                                    '1.5512056',
                                    '1.0972656',
                                    '-0.9857221'
                                  ],
                          'H' => [
                                   '-0.3919162',
                                   '2.1001355',
                                   '0.0849362'
                                 ],
                          '2HB' => [
                                     '-1.3667571',
                                     '-1.3990864',
                                     '-0.3172346'
                                   ],
                          'C' => [
                                   '1.0634501',
                                   '-0.0966778',
                                   '-0.5543820'
                                 ],
                          'CA' => [
                                    '-0.0319050',
                                    '0.0985425',
                                    '0.4787350'
                                  ]
                        },
            'basis_functions' => '68',
            '22' => {
                      'O' => {
                               'S' => [
                                        '0.00093',
                                        '-0.00310',
                                        '0.01078'
                                      ],
                               'PZ' => [
                                         '0.11970',
                                         '0.15633'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.46939',
                               'PX' => [
                                         '0.33955',
                                         '0.39484'
                                       ],
                               'ev' => '-12.77276',
                               'PY' => [
                                         '0.11504',
                                         '0.13118'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '0.00214',
                                         '0.01801'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.46939',
                                'ev' => '-12.77276'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.00973',
                                         '-0.00703'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.46939',
                                'ev' => '-12.77276'
                              },
                      'N' => {
                               'S' => [
                                        '0.01535',
                                        '-0.01839',
                                        '-0.05743'
                                      ],
                               'PZ' => [
                                         '-0.08726',
                                         '-0.10105'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.46939',
                               'PX' => [
                                         '0.08715',
                                         '0.11755'
                                       ],
                               'ev' => '-12.77276',
                               'PY' => [
                                         '-0.01370',
                                         '-0.01861'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '-0.00087',
                                          '-0.02889'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.46939',
                                 'ev' => '-12.77276'
                               },
                      'CB' => {
                                'S' => [
                                         '-0.00821',
                                         '0.01468',
                                         '0.00269'
                                       ],
                                'PZ' => [
                                          '0.00902',
                                          '0.05069'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.46939',
                                'PX' => [
                                          '0.03088',
                                          '-0.00702'
                                        ],
                                'ev' => '-12.77276',
                                'PY' => [
                                          '0.02228',
                                          '-0.00296'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '0.01093',
                                          '-0.00155'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.46939',
                                 'ev' => '-12.77276'
                               },
                      'HA' => {
                                'S' => [
                                         '-0.05230',
                                         '-0.05299'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.46939',
                                'ev' => '-12.77276'
                              },
                      'O1' => {
                                'S' => [
                                         '0.00423',
                                         '0.00433',
                                         '-0.06180'
                                       ],
                                'PZ' => [
                                          '-0.19329',
                                          '-0.25527'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.46939',
                                'PX' => [
                                          '-0.16794',
                                          '-0.21538'
                                        ],
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                                       ],
                               'symmetry' => 'A',
                               'au' => '-11.33343',
                               'PX' => [
                                         '-0.00033',
                                         '0.00233'
                                       ],
                               'ev' => '-308.39858',
                               'PY' => [
                                         '0.00089',
                                         '-0.00395'
                                       ]
                             },
                     'H' => {
                              'S' => [
                                       '0.00024',
                                       '-0.00017'
                                     ],
                              'symmetry' => 'A',
                              'au' => '-11.33343',
                              'ev' => '-308.39858'
                            },
                     '2HB' => {
                                'S' => [
                                         '0.00066',
                                         '-0.00026'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-11.33343',
                                'ev' => '-308.39858'
                              },
                     'C' => {
                              'S' => [
                                       '-0.98662',
                                       '-0.09482',
                                       '0.04563'
                                     ],
                              'PZ' => [
                                        '0.00022',
                                        '0.01390'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-11.33343',
                              'PX' => [
                                        '-0.00030',
                                        '-0.01474'
                                      ],
                              'ev' => '-308.39858',
                              'PY' => [
                                        '0.00065',
                                        '0.00701'
                                      ]
                            },
                     'CA' => {
                               'S' => [
                                        '0.00179',
                                        '0.00225',
                                        '-0.01891'
                                      ],
                               'PZ' => [
                                         '-0.00041',
                                         '0.01037'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-11.33343',
                               'PX' => [
                                         '0.00007',
                                         '-0.01130'
                                       ],
                               'ev' => '-308.39858',
                               'PY' => [
                                         '0.00025',
                                         '-0.00222'
                                       ]
                             }
                   },
            'charge' => {
                          'O' => '-0.626423',
                          'H1' => '0.516799',
                          '2H' => '0.418747',
                          'N' => '-1.111463',
                          '1HB' => '0.220480',
                          'CB' => '-0.757599',
                          '3HB' => '0.179032',
                          'HA' => '0.042906',
                          'O1' => '-0.814979',
                          'H' => '0.419096',
                          '2HB' => '0.206050',
                          'C' => '0.844210',
                          'CA' => '0.463143'
                        },
            '19' => {
                      'O' => {
                               'S' => [
                                        '0.01262',
                                        '-0.01351',
                                        '-0.03351'
                                      ],
                               'PZ' => [
                                         '-0.01366',
                                         '-0.00418'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.52978',
                               'PX' => [
                                         '0.00415',
                                         '-0.01146'
                                       ],
                               'ev' => '-14.41594',
                               'PY' => [
                                         '0.12830',
                                         '0.13558'
                                       ]
                             },
                      'H1' => {
                                'S' => [
                                         '-0.08315',
                                         '-0.07379'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'ev' => '-14.41594'
                              },
                      '2H' => {
                                'S' => [
                                         '-0.02990',
                                         '-0.02834'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'ev' => '-14.41594'
                              },
                      'N' => {
                               'S' => [
                                        '-0.01379',
                                        '0.01077',
                                        '0.05645'
                                      ],
                               'PZ' => [
                                         '0.07650',
                                         '0.08063'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.52978',
                               'PX' => [
                                         '0.00070',
                                         '0.00981'
                                       ],
                               'ev' => '-14.41594',
                               'PY' => [
                                         '-0.03891',
                                         '-0.04549'
                                       ]
                             },
                      '1HB' => {
                                 'S' => [
                                          '-0.22381',
                                          '-0.19943'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.52978',
                                 'ev' => '-14.41594'
                               },
                      'CB' => {
                                'S' => [
                                         '-0.00459',
                                         '0.00141',
                                         '0.01129'
                                       ],
                                'PZ' => [
                                          '-0.16827',
                                          '-0.15643'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'PX' => [
                                          '0.26004',
                                          '0.23014'
                                        ],
                                'ev' => '-14.41594',
                                'PY' => [
                                          '-0.04270',
                                          '-0.05227'
                                        ]
                              },
                      '3HB' => {
                                 'S' => [
                                          '0.11488',
                                          '0.08797'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.52978',
                                 'ev' => '-14.41594'
                               },
                      'HA' => {
                                'S' => [
                                         '-0.00146',
                                         '0.00822'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'ev' => '-14.41594'
                              },
                      'O1' => {
                                'S' => [
                                         '-0.03235',
                                         '0.03124',
                                         '0.13937'
                                       ],
                                'PZ' => [
                                          '0.12568',
                                          '0.14254'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'PX' => [
                                          '-0.06214',
                                          '-0.06445'
                                        ],
                                'ev' => '-14.41594',
                                'PY' => [
                                          '0.09485',
                                          '0.11923'
                                        ]
                              },
                      'H' => {
                               'S' => [
                                        '-0.01468',
                                        '0.01423'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-0.52978',
                               'ev' => '-14.41594'
                             },
                      '2HB' => {
                                 'S' => [
                                          '0.02518',
                                          '0.01482'
                                        ],
                                 'symmetry' => 'A',
                                 'au' => '-0.52978',
                                 'ev' => '-14.41594'
                               },
                      'C' => {
                               'S' => [
                                        '0.03010',
                                        '-0.02458',
                                        '-0.15035'
                                      ],
                               'PZ' => [
                                         '-0.10990',
                                         '-0.06947'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-0.52978',
                               'PX' => [
                                         '0.11883',
                                         '0.09053'
                                       ],
                               'ev' => '-14.41594',
                               'PY' => [
                                         '-0.06688',
                                         '0.03643'
                                       ]
                             },
                      'CA' => {
                                'S' => [
                                         '-0.00932',
                                         '0.00563',
                                         '0.04193'
                                       ],
                                'PZ' => [
                                          '0.07341',
                                          '0.04752'
                                        ],
                                'symmetry' => 'A',
                                'au' => '-0.52978',
                                'PX' => [
                                          '-0.14630',
                                          '-0.10643'
                                        ],
                                'ev' => '-14.41594',
                                'PY' => [
                                          '-0.05158',
                                          '-0.05990'
                                        ]
                              }
                    },
            '5' => {
                     'O' => {
                              'S' => [
                                       '0.00002',
                                       '-0.00003',
                                       '-0.00043'
                                     ],
                              'PZ' => [
                                        '0.00007',
                                        '-0.00171'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-11.22322',
                              'PX' => [
                                        '-0.00032',
                                        '0.00289'
                                      ],
                              'ev' => '-305.39948',
                              'PY' => [
                                        '-0.00031',
                                        '0.00081'
                                      ]
                            },
                     'H1' => {
                               'S' => [
                                        '-0.00002',
                                        '0.00200'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'ev' => '-305.39948'
                             },
                     '2H' => {
                               'S' => [
                                        '-0.00122',
                                        '0.00208'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'ev' => '-305.39948'
                             },
                     'N' => {
                              'S' => [
                                       '-0.00033',
                                       '-0.00175',
                                       '0.01511'
                                     ],
                              'PZ' => [
                                        '0.00004',
                                        '0.00052'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-11.22322',
                              'PX' => [
                                        '0.00000',
                                        '0.00494'
                                      ],
                              'ev' => '-305.39948',
                              'PY' => [
                                        '0.00010',
                                        '-0.00761'
                                      ]
                            },
                     '1HB' => {
                                'S' => [
                                         '-0.00145',
                                         '0.00001'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-11.22322',
                                'ev' => '-305.39948'
                              },
                     'CB' => {
                               'S' => [
                                        '-0.00204',
                                        '-0.00308',
                                        '0.02677'
                                      ],
                               'PZ' => [
                                         '-0.00020',
                                         '-0.00237'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'PX' => [
                                         '0.00058',
                                         '0.00761'
                                       ],
                               'ev' => '-305.39948',
                               'PY' => [
                                         '0.00065',
                                         '0.01265'
                                       ]
                             },
                     '3HB' => {
                                'S' => [
                                         '-0.00144',
                                         '0.00062'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-11.22322',
                                'ev' => '-305.39948'
                              },
                     'HA' => {
                               'S' => [
                                        '0.00164',
                                        '0.01530'
                                      ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'ev' => '-305.39948'
                             },
                     'O1' => {
                               'S' => [
                                        '0.00001',
                                        '-0.00024',
                                        '-0.00063'
                                      ],
                               'PZ' => [
                                         '-0.00032',
                                         '0.00014'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'PX' => [
                                         '0.00023',
                                         '0.00037'
                                       ],
                               'ev' => '-305.39948',
                               'PY' => [
                                         '0.00038',
                                         '-0.00097'
                                       ]
                             },
                     'H' => {
                              'S' => [
                                       '-0.00080',
                                       '0.00196'
                                     ],
                              'symmetry' => 'A',
                              'au' => '-11.22322',
                              'ev' => '-305.39948'
                            },
                     '2HB' => {
                                'S' => [
                                         '-0.00171',
                                         '0.00026'
                                       ],
                                'symmetry' => 'A',
                                'au' => '-11.22322',
                                'ev' => '-305.39948'
                              },
                     'C' => {
                              'S' => [
                                       '0.00104',
                                       '-0.00299',
                                       '0.02932'
                                     ],
                              'PZ' => [
                                        '0.00019',
                                        '0.01260'
                                      ],
                              'symmetry' => 'A',
                              'au' => '-11.22322',
                              'PX' => [
                                        '-0.00006',
                                        '-0.01598'
                                      ],
                              'ev' => '-305.39948',
                              'PY' => [
                                        '-0.00037',
                                        '0.00111'
                                      ]
                            },
                     'CA' => {
                               'S' => [
                                        '0.98847',
                                        '0.10726',
                                        '-0.10662'
                                      ],
                               'PZ' => [
                                         '-0.00053',
                                         '0.00810'
                                       ],
                               'symmetry' => 'A',
                               'au' => '-11.22322',
                               'PX' => [
                                         '0.00045',
                                         '-0.00203'
                                       ],
                               'ev' => '-305.39948',
                               'PY' => [
                                         '-0.00076',
                                         '0.00745'
                                       ]
                             }
                   },
            'bonded_atoms' => [
                                [
                                  'N 2H',
                                  'N',
                                  '2H',
                                  '1'
                                ],
                                [
                                  'C O1',
                                  'C',
                                  'O1',
                                  '1'
                                ],
                                [
                                  'N CA',
                                  'N',
                                  'CA',
                                  '1'
                                ],
                                [
                                  'N H',
                                  'N',
                                  'H',
                                  '1'
                                ],
                                [
                                  'CA C',
                                  'CA',
                                  'C',
                                  '1'
                                ],
                                [
                                  'CA HA',
                                  'CA',
                                  'HA',
                                  '1'
                                ],
                                [
                                  'CA CB',
                                  'CA',
                                  'CB',
                                  '1'
                                ],
                                [
                                  'C O',
                                  'C',
                                  'O',
                                  '2'
                                ],
                                [
                                  'CB 1HB',
                                  'CB',
                                  '1HB',
                                  '1'
                                ],
                                [
                                  'CB 3HB',
                                  'CB',
                                  '3HB',
                                  '1'
                                ],
                                [
                                  'CB 2HB',
                                  'CB',
                                  '2HB',
                                  '1'
                                ],
                                [
                                  'O1 H1',
                                  'O1',
                                  'H1',
                                  '1'
                                ]
                              ]
          };
