      99
 i =        1, E =     -4636.5198705948
 Cu         1.2782310000        1.8076920000        1.2782310000
 Cu         3.8346930000        1.8076920000        1.2782310000
 Cu         6.3911550000        1.8076920000        1.2782310000
 Cu         8.9476180000        1.8076920000        1.2782310000
 Cu         1.2782310000        5.4230750000        1.2782310000
 Cu         3.8346930000        5.4230750000        1.2782310000
 Cu         6.3911550000        5.4230750000        1.2782310000
 Cu         8.9476180000        5.4230750000        1.2782310000
 Cu         1.2782310000        9.0384590000        1.2782310000
 Cu         3.8346930000        9.0384590000        1.2782310000
 Cu         6.3911550000        9.0384590000        1.2782310000
 Cu         8.9476180000        9.0384590000        1.2782310000
 Cu         0.0000000000        0.0000000000        2.5564620000
 Cu         2.5564620000        0.0000000000        2.5564620000
 Cu         5.1129240000        0.0000000000        2.5564620000
 Cu         7.6693870000        0.0000000000        2.5564620000
 Cu         0.0000000000        3.6153830000        2.5564620000
 Cu         2.5564620000        3.6153830000        2.5564620000
 Cu         5.1129240000        3.6153830000        2.5564620000
 Cu         7.6693870000        3.6153830000        2.5564620000
 Cu         0.0000000000        7.2307670000        2.5564620000
 Cu         2.5564620000        7.2307670000        2.5564620000
 Cu         5.1129240000        7.2307670000        2.5564620000
 Cu         7.6693870000        7.2307670000        2.5564620000
 Cu         1.2782310000        1.8076920000        3.8346930000
 Cu         3.8346930000        1.8076920000        3.8346930000
 Cu         6.3911550000        1.8076920000        3.8346930000
 Cu         8.9476180000        1.8076920000        3.8346930000
 Cu         1.2782310000        5.4230750000        3.8346930000
 Cu         3.8346930000        5.4230750000        3.8346930000
 Cu         6.3911550000        5.4230750000        3.8346930000
 Cu         8.9476180000        5.4230750000        3.8346930000
 Cu         1.2782310000        9.0384590000        3.8346930000
 Cu         3.8346930000        9.0384590000        3.8346930000
 Cu         6.3911550000        9.0384590000        3.8346930000
 Cu         8.9476180000        9.0384590000        3.8346930000
 Cu         0.0000000000        0.0000000000        5.1129240000
 Cu         2.5564620000        0.0000000000        5.1129240000
 Cu         5.1129240000        0.0000000000        5.1129240000
 Cu         7.6693870000        0.0000000000        5.1129240000
 Cu         0.0000000000        3.6153840000        5.1129240000
 Cu         2.5564620000        3.6153840000        5.1129240000
 Cu         5.1129240000        3.6153830000        5.1129240000
 Cu         7.6693870000        3.6153840000        5.1129240000
 Cu         0.0000000000        7.2307670000        5.1129240000
 Cu         2.5564620000        7.2307670000        5.1129240000
 Cu         5.1129240000        7.2307670000        5.1129240000
 Cu         7.6693870000        7.2307670000        5.1129240000
 Cu         1.2794884099        1.8073326886        6.3940515565
 Cu         3.8356189481        1.8074743507        6.3937158725
 Cu         6.3897374673        1.8075306930        6.3938381064
 Cu         8.9475681233        1.8076999267        6.3944790716
 Cu         1.2797925058        5.4228301335        6.3938199294
 Cu         3.8355811285        5.4228500353        6.3936535353
 Cu         6.3894572302        5.4228382856        6.3928453371
 Cu         8.9476424872        5.4226659471        6.3940063202
 Cu         1.2791440325        9.0388390968        6.3938946682
 Cu         3.8356398925        9.0386488089        6.3926367587
 Cu         6.3899662582        9.0386552361        6.3937304801
 Cu         8.9476260945        9.0386493360        6.3938945869
 Cu        -0.0004001730       -0.0007813940        7.6598854984
 Cu         2.5583837532       -0.0011745228        7.6600124458
 Cu         5.1124256620       -0.0011960130        7.6598990787
 Cu         7.6676767621       -0.0009034228        7.6599462405
 Cu        -0.0000055647        3.6155091505        7.6605580148
 Cu         2.5584752600        3.6152424734        7.6616712639
 Cu         5.1121090750        3.6154002410        7.6640958808
 Cu         7.6675075701        3.6154860100        7.6609330697
 Cu        -0.0002957650        7.2310722039        7.6599685070
 Cu         2.5582147041        7.2316894344        7.6605591128
 Cu         5.1123007406        7.2315442557        7.6612820897
 Cu         7.6678911095        7.2312725126        7.6603895663
 Cu         1.2804554024        1.8083809460        8.9507506353
 Cu         3.8360861596        1.8086179297        8.9511438552
 Cu         6.3882207968        1.8091973024        8.9516450213
 Cu         8.9472549118        1.8071914612        8.9505466774
 Cu         1.2800676472        5.4226427942        8.9500474795
 Cu         3.8356572406        5.4229108238        8.9502550794
 Cu         6.3890872950        5.4223931186        8.9488550719
 Cu         8.9471472563        5.4232461956        8.9501469836
 Cu         1.2797579481        9.0383899988        8.9508708289
 Cu         3.8357424970        9.0384064068        8.9501038653
 Cu         6.3891321060        9.0380185742        8.9517582335
 Cu         8.9474255174        9.0386524178        8.9502049370
 Cu        -0.0002470703       -0.0005218409       10.2019097102
 Cu         2.5582708979       -0.0003590733       10.2026596810
 Cu         5.1123803303       -0.0002106807       10.2024716535
 Cu         7.6676154947       -0.0005859294       10.2017608658
 Cu         0.0005568420        3.6156463681       10.2030094748
 Cu         2.5607522840        3.6179848259       10.2114493134
 Cu         5.1090632775        3.6199416787       10.2213122857
 Cu         7.6670721044        3.6155408617       10.2040766974
 Cu         0.0000430330        7.2313188455       10.2023231891
 Cu         2.5586830958        7.2299962241       10.2055589609
 Cu         5.1117660386        7.2291476249       10.2075861138
 Cu         7.6675778217        7.2313677337       10.2036234566
  N         6.0791607429        5.3490729602       14.3227064450
  C         5.1523694228        5.0243296300       14.0410514879
  H         4.1418019657        4.6566468208       13.6463880308
