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Annding鐵蟲 (初入文壇)
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[求助]
高斯計(jì)算非諧性頻率出現(xiàn)l716錯誤，求大蝦拯救
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輸入信息如下： %mem=3GB %nprocs=12 %chk=70080dkezb4.chk %rwf=/home/rongzhen/70080dkezb/1aa.rwf,2000mb,/home/rongzhen/70080dkezb/2aa.rwf,2000mb,/home/rongzhen/70080dkezb/3aa.rwf,2000mb,/home/rongzhen/70080dkezb/4aa.rwf,2000mb,/home/rongzhen/70080dkezb/5aa.rwf,2000mb,/home/rongzhen/70080dkezb/6aa.rwf,2000mb,/home/rongzhen/70080dkezb/7a.rwf,2000mb,/home/rongzhen/70080dkezb/8a.rwf,2000mb,/home/rongzhen/70080dkezb/9a.rwf,2000mb,/home/rongzhen/70080dkezb/10a.rwf,2000mb %nosave #p opt=modredundant freq=(anharmonic,selectanharmonicmodes,modredundant) hf/3-21g Title Card Required 0 2 N 9.70821000 -0.15581300 -0.73081900 H 10.15399600 -1.02311700 -1.01223400 H 9.56505500 -0.13694200 0.30519000 H 10.30806800 0.62069500 -0.99547300 C 8.28012600 -0.01286500 -1.27948900 H 8.26945700 0.81320300 -1.97388800 C 7.84279000 -1.33494600 -1.97421400 H 8.46972300 -1.47845100 -2.84767900 H 8.00241100 -2.16341800 -1.29257000 C 6.35307100 -1.30069200 -2.39033600 H 5.75703500 -1.32318300 -1.49754000 H 6.14903400 -0.36265900 -2.89712000 C 5.88730600 -2.45116200 -3.30520500 H 6.13911400 -2.25103500 -4.33969300 H 6.36748300 -3.38364700 -3.02967800 C 4.37105900 -2.69221900 -3.15504700 H 4.00723500 -3.37195600 -3.90977500 H 4.13624400 -3.08172900 -2.17652800 N 3.54437100 -1.39358300 -3.28581500 H 3.63928900 -0.77118300 -2.43854700 H 3.80813700 -0.86870500 -4.11422200 H 2.55776200 -1.62602800 -3.37830100 C 7.46235600 0.32474500 -0.00206300 O 8.02783200 0.23501100 1.08293800 N 6.19952100 0.61609300 -0.22719400 H 5.86307900 0.74326900 -1.15860400 C 5.13806800 0.90469200 0.74953700 H 5.40101600 0.45235400 1.69073300 C 4.88345400 2.42052900 0.88400100 H 5.81658100 2.89347100 1.16980600 H 4.60040500 2.79609800 -0.09413100 C 3.79556300 2.78756600 1.92349900 H 2.87936100 2.24549100 1.72059900 C 4.25809600 2.45714600 3.35680100 H 3.49196500 2.74348300 4.06628100 H 4.45035100 1.39816800 3.50335000 H 5.16526600 3.00155000 3.59718700 C 3.49436300 4.29523900 1.81336300 H 2.72702800 4.57462400 2.52438700 H 4.38429100 4.87856800 2.02668400 H 3.14140100 4.55374700 0.82103600 C 3.92337600 0.22105400 0.11188500 O 3.84857100 0.20792300 -1.14235500 N 3.09552500 -0.41813900 0.90222400 H 3.15719600 -0.28864300 1.89472400 C 1.80601700 -0.97185800 0.44895300 H 1.88650700 -1.13016000 -0.61265500 C 1.44269800 -2.29950400 1.14512400 H 1.11366200 -2.07406900 2.15249600 C 0.28370400 -2.96540300 0.37089600 H -0.07212300 -3.82956000 0.91176700 H -0.56530900 -2.31278000 0.22318200 H 0.63542600 -3.29322400 -0.60482000 C 2.64673900 -3.25653800 1.19466800 H 2.34150300 -4.20213300 1.62493900 H 3.01361600 -3.45338200 0.18946300 H 3.46235100 -2.86442900 1.78924700 C 0.77116500 0.11902000 0.75597400 O 0.84278000 0.72631700 1.81676700 N -0.08723700 0.34322800 -0.23217600 H -0.16493200 -0.31472400 -0.98470500 C -1.31525900 1.14350800 -0.13574500 H -1.36252700 1.57493800 0.84995700 C -1.35629300 2.24524700 -1.22392300 H -0.35111100 2.63348200 -1.33172800 H -1.64714700 1.79547600 -2.16722000 C -2.29540100 3.37433200 -0.83424300 C -3.67075900 3.19597400 -0.83250000 H -4.11304000 2.27458600 -1.14252500 C -4.51242500 4.19899600 -0.38397300 H -5.56493200 4.00656900 -0.34840500 C -3.98826500 5.40865800 0.03387200 H -4.63897200 6.18820200 0.37630000 C -1.77717100 4.58959100 -0.40597700 H -0.71457400 4.74378900 -0.40149600 C -2.61749800 5.60442400 0.01580700 H -2.20433400 6.54004700 0.33785900 C -2.41283100 0.09108300 -0.36580700 O -2.16323700 -0.81011400 -1.17509100 N -3.50506100 0.16158000 0.37622400 H -3.75692500 1.00264600 0.86192200 C -4.61412800 -0.78219000 0.24548400 H -4.38986200 -1.47475400 -0.54654200 C -4.88617900 -1.50139400 1.58782300 H -5.14535400 -0.73769900 2.31258900 H -5.76295000 -2.12162300 1.44816700 C -3.74338000 -2.34175400 2.11547000 C -3.67370100 -3.69872200 1.82696000 H -4.41245300 -4.14019900 1.18627700 C -2.68794600 -4.49256500 2.38739800 H -2.66917500 -5.54390400 2.17654800 C -1.75188600 -3.93861500 3.24523200 H -1.01212200 -4.56082800 3.71091800 C -2.78552300 -1.79141000 2.95769200 H -2.83443700 -0.74814700 3.19975900 C -1.79871700 -2.58224100 3.52172100 H -1.09168300 -2.14546600 4.20064400 C -5.86745200 0.06079600 -0.05186300 O -5.88910700 1.23647100 0.34264700 C -8.73884800 -1.36377000 -1.85941200 O -9.83647500 -1.16755200 -2.38628100 O -8.00459600 -2.39305300 -1.83670800 N -6.79797600 -0.58882500 -0.69615500 H -6.74021100 -1.55942900 -1.02050100 C -8.12138300 -0.12408600 -1.10046000 H -8.73165900 0.09668100 -0.23286500 C -8.08643100 1.08441200 -2.03692300 H -7.44579300 0.86908700 -2.88546900 H -9.09123400 1.24897600 -2.39844300 H -7.71665400 1.96571800 -1.52790400 D 23 25 27 42 F D 25 27 42 44 F D 42 44 46 58 F D 44 46 58 60 F D 58 60 62 78 F D 60 62 78 80 F D 78 80 82 98 F D 80 82 98 103 F modes=254,258,260,263,265 出錯信息如下： ---------------------------------------------------------------------- 2nd order Perturbative Anharmonic Analysis ---------------------------------------------------------------------- Asymmetric Top with C1 Symmetry Inertia Moments (amu-Ang**2) Ia: 5976.37335 Ib: 21205.65444 Ic: 23232.16066 Rotational Constants (cm-1) a: 0.00282 b: 0.00079 c: 0.00073 Rotational Constants (GHz) a: 0.08456 b: 0.02383 c: 0.02175 At most 1 imag.freq.allowed Error termination via Lnk1e in /share/apps/g09/l716.exe at Fri Jan 16 20:56:59 2015. Job cpu time: 6 days 3 hours 25 minutes 20.6 seconds. File lengths (MBytes): RWF= 14407 Int= 0 D2E= 0 Chk= 288 Scr= 1 求大蝦指點(diǎn)迷津~~~ |
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