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KIMIA PENGKOMPUTAN

pengiraan; pengoptimunan struktur

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pengoptimunan struktur
 
 

PENGOPTIMUNAN STRUKTUR 

Cycle     Energy(au)         delE (au)       Grad Norm     |Max Grad(i)|         alpha
 ******************************************************************

 start     -105.026960    0.0000e+000   0.004270          0.001336
 1         -105.026967    -7.0634e-006   0.004013          0.001280       4.0000e-001
 2         -105.027007    -4.0349e-005   0.002679          0.000880       4.0000e-001
 3         -105.027027    -1.9856e-005   0.002128          0.000705       4.0000e-001
 4         -105.027038    -1.1095e-005   0.002004          0.000626       4.0000e-001
 5         -105.027046    -7.9660e-006   0.002047          0.000559       4.0000e-001
 6         -105.027053    -7.2846e-006   0.002137          0.000583       4.0000e-001
 7         -105.027061    -7.7374e-006   0.002222          0.000659       4.0000e-001
 8         -105.027070    -8.6009e-006   0.002270          0.000678       4.0000e-001
 9         -105.027079    -9.3638e-006   0.002265          0.000662       4.0000e-001
 10       -105.027089    -9.6932e-006   0.002216          0.000657       4.0000e-001
 11       -105.027098    -9.5603e-006   0.002159          0.000620       4.0000e-001
 12       -105.027107    -9.1573e-006   0.002130          0.000654       4.0000e-001
 13       -105.027116    -8.7770e-006   0.002151          0.000652       4.0000e-001
 14       -105.027125    -8.6365e-006   0.002218          0.000604       4.0000e-001
 15       -105.027134    -8.8567e-006   0.002311          0.000595       4.0000e-001
 16       -105.027143    -9.3995e-006   0.002408          0.000720       4.0000e-001
 17       -105.027153    -1.0163e-005   0.002486          0.000823       4.0000e-001
 18       -105.027164    -1.0963e-005   0.002533          0.000894       4.0000e-001
 19       -105.027176    -1.1609e-005   0.002548          0.000920       4.0000e-001
 20       -105.027188    -1.1994e-005   0.002546          0.000894       4.0000e-001
 21       -105.027200    -1.2123e-005   0.002547          0.000815       4.0000e-001
 22       -105.027212    -1.2072e-005   0.002563          0.000696       4.0000e-001
 23       -105.027224    -1.1990e-005   0.002596          0.000729       4.0000e-001
 24       -105.027236    -1.1915e-005   0.002629          0.000806       4.0000e-001
 25       -105.027248    -1.1868e-005   0.002641          0.000861       4.0000e-001
 26       -105.027260    -1.1759e-005   0.002615          0.000887       4.0000e-001
 27       -105.027271    -1.1473e-005   0.002544          0.000882       4.0000e-001
 28       -105.027282    -1.0965e-005   0.002440          0.000845       4.0000e-001
 29       -105.027292    -1.0283e-005   0.002326          0.000778       4.0000e-001
 30       -105.027302    -9.5347e-006   0.002233          0.000688       4.0000e-001
 31       -105.027311    -8.8821e-006   0.002178          0.000635       4.0000e-001
 32       -105.027319    -8.4274e-006   0.002165          0.000585       4.0000e-001
 33       -105.027327    -8.1924e-006   0.002180          0.000693       4.0000e-001
 34       -105.027335    -8.1739e-006   0.002205          0.000830       4.0000e-001
 35       -105.027344    -8.2478e-006   0.002221          0.000934       4.0000e-001
 36       -105.027352    -8.3765e-006   0.002219          0.000999       4.0000e-001
 37       -105.027361    -8.4514e-006   0.002201          0.001019       4.0000e-001
 38       -105.027369    -8.4772e-006   0.002178          0.000991       4.0000e-001
 39       -105.027377    -8.4750e-006   0.002170          0.000920       4.0000e-001
 40       -105.027386    -8.5160e-006   0.002188          0.000811       4.0000e-001
 41       -105.027395    -8.6548e-006   0.002233          0.000758       4.0000e-001
 42       -105.027404    -8.8633e-006   0.002291          0.000807       4.0000e-001
 43       -105.027413    -9.1228e-006   0.002339          0.000799       4.0000e-001
 44       -105.027422    -9.3059e-006   0.002354          0.000733       4.0000e-001
 45       -105.027431    -9.2969e-006   0.002324          0.000613       4.0000e-001
 46       -105.027440    -9.0731e-006   0.002258          0.000646       4.0000e-001
 47       -105.027449    -8.7139e-006   0.002184          0.000705       4.0000e-001
 48       -105.027457    -8.3832e-006   0.002142          0.000735       4.0000e-001
 49       -105.027466    -8.3262e-006   0.002165          0.000740       4.0000e-001
 50       -105.027474    -8.7239e-006   0.002273          0.000725       4.0000e-001
 51       -105.027484    -9.6746e-006   0.002463          0.000693       4.0000e-001
 52       -105.027495    -1.1266e-005   0.002717          0.000756       4.0000e-001
 53       -105.027509    -1.3363e-005   0.002996          0.000927       4.0000e-001
 54       -105.027524    -1.5649e-005   0.003248          0.001063       4.0000e-001
 55       -105.027542    -1.7662e-005   0.003415          0.001146       4.0000e-001
 56       -105.027561    -1.8870e-005   0.003455          0.001162       4.0000e-001
 57       -105.027580    -1.9020e-005   0.003368          0.001106       4.0000e-001
 58       -105.027598    -1.8253e-005   0.003199          0.001048       4.0000e-001
 59       -105.027615    -1.7072e-005   0.003027          0.001067       4.0000e-001
 60       -105.027631    -1.6004e-005   0.002923          0.001034       4.0000e-001
 61       -105.027647    -1.5565e-005   0.002934          0.000963       4.0000e-001
 62       -105.027663    -1.6028e-005   0.003030          0.000927       4.0000e-001
 63       -105.027680    -1.7337e-005   0.003252          0.000922       4.0000e-001
 64       -105.027700    -1.9653e-005   0.003356          0.000922       4.0000e-001
 65       -105.027720    -1.9820e-005   0.004450          0.001843       4.0000e-001
 66       -105.027745    -2.4832e-005   0.003940          0.001261       4.0000e-001
 67       -105.027759    -1.4454e-005   0.003894          0.001228       4.0000e-001
 68       -105.027785    -2.5928e-005   0.003490          0.001040       4.0000e-001
 69       -105.027808    -2.3215e-005   0.003267          0.000881       4.0000e-001
 70       -105.027829    -2.0561e-005   0.003102          0.000732       4.0000e-001
 71       -105.027846    -1.6973e-005   0.003260          0.000974       4.0000e-001
 72       -105.027863    -1.7812e-005   0.003453          0.000899       4.0000e-001
 73       -105.027880    -1.6051e-005   0.003661          0.000965       4.0000e-001
 74       -105.027901    -2.1267e-005   0.003832          0.000955       4.0000e-001
 75       -105.027925    -2.4564e-005   0.003911          0.000962       4.0000e-001
 76       -105.027953    -2.7358e-005   0.003782          0.001145       4.0000e-001
 77       -105.027977    -2.4181e-005   0.003715          0.001264       4.0000e-001
 78       -105.027999    -2.1700e-005   0.003322          0.001336       4.0000e-001
 79       -105.028016    -1.7523e-005   0.003633          0.001348       4.0000e-001
 80       -105.028032    -1.5822e-005   0.003215          0.001297       4.0000e-001
 81       -105.028045    -1.3345e-005   0.003458          0.001307       4.0000e-001
 82       -105.028061    -1.6206e-005   0.003411          0.001230       4.0000e-001
 83       -105.028080    -1.8431e-005   0.003627          0.001407       4.0000e-001
 84       -105.028100    -2.0534e-005   0.003615          0.001362       4.0000e-001
 85       -105.028121    -2.0457e-005   0.003812          0.001568       4.0000e-001
 86       -105.028142    -2.0919e-005   0.003584          0.001279       4.0000e-001
 87       -105.028161    -1.9139e-005   0.003995          0.001782       4.0000e-001
 88       -105.028182    -2.0567e-005   0.003483          0.001163       4.0000e-001
 89       -105.028198    -1.6160e-005   0.003847          0.001514       4.0000e-001
 90       -105.028215    -1.7776e-005   0.003728          0.001256       4.0000e-001
 91       -105.028236    -2.0437e-005   0.003773          0.001270       4.0000e-001
 92       -105.028262    -2.6209e-005   0.003817          0.001127       4.0000e-001
 93       -105.028291    -2.8496e-005   0.004086          0.001260       4.0000e-001
 94       -105.028323    -3.2157e-005   0.004349          0.001223       4.0000e-001
 95       -105.028356    -3.3369e-005   0.005063          0.001810       4.0000e-001
 96       -105.028398    -4.1881e-005   0.005360          0.001513       4.0000e-001
 97       -105.028431    -3.3399e-005   0.006243          0.002241       4.0000e-001
 98       -105.028469    -3.8071e-005   0.006352          0.002260       4.0000e-001
 99       -105.028520    -5.0846e-005   0.006216          0.002348       4.0000e-001
 100     -105.028581    -6.0325e-005   0.005873          0.002434       4.0000e-001

**************** Final Geometry ****************
 
 1C              -2.10915302              0.37718822         -0.42899104 6
 2O              -0.82696624              0.43416040          0.18186324 8
 3C               0.00959353             -0.68607132         -0.06786905 6
 4C              -0.66388276             -2.04396779          0.25993684 6
 5C              -2.11909474             -2.10342055        -0.24327995 6
 6C              -2.87034757             -0.82616907          0.15017936 6
 7C              -2.78705771              1.72643361         -0.13522240 6
 8O              -3.65693065              1.68964919          0.96806770 8
 9O              -4.20732325             -0.87314060        -0.30440394 8
 10O            -2.70275210             -3.25786861          0.33109839 8
 11O             0.09435057             -3.02754296         -0.41608136 8
 12O             1.08661552             -0.45121655           0.79867246 8
 13H            -1.98510336              0.24662053          -1.54258266 1
 14H             0.39965158             -0.66966868          -1.12073510 1
 15H            -0.63992849             -2.22197517           1.36840253 1
 16H            -2.13286774             -2.22754952          -1.36230706 1
 17H            -2.94864282             -0.74966803           1.27383996 1
 18H            -2.01330404              2.49141853            0.14465479 1
 19H            -3.33594125              2.05583508          -1.05587333 1
 20H            -4.36090128              1.05857606            0.76971039 1
 21H            -4.19193611            -0.88042392           -1.26918329 1
 22H             0.82767969              0.22425376            1.44506486 1
 23H            -3.66122814            -3.13983635            0.29582994 1
 24H            -0.29776862            -3.87741728           -0.17797227 1
 
 
 Final Geom Energy = -105.0285806526 au
 Final Geom Energy = -65906.4888 kcal/mol