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[求助]
求助 团簇离子的能量计算
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这个团簇离子的结构已经优化完成，想比较几个类似团簇离子的稳定性，但是能量的计算进行不下去了，求大神帮助，这种比较大的非共价体系（主要是氢键和ππ堆积）是否有合适的方法？ 输入文件 % nprocshared=8 % mem=1000MB # b3lyp/6-311g(d,p) freq=noraman Title Card Required 2 1 O 0.18605800 3.76283900 0.15583700 O -3.97339100 5.35241700 -0.84328500 C -2.80924200 5.60938400 -0.53165000 N -1.89294700 4.58051100 -0.31897400 C -0.56288000 4.72629400 0.00985100 N -0.15050700 6.02748300 0.15128000 C -0.99121700 7.09660800 -0.02930700 C -2.29576300 6.96150500 -0.36609000 O 3.17960400 1.74901400 1.20382000 O 2.52027900 6.25889200 0.94820800 C 3.27856600 5.33340100 1.24400200 N 2.87377100 4.01018100 1.08156700 C 3.61521600 2.88838500 1.37107600 N 4.86978200 3.14458900 1.86227700 C 5.34787900 4.41762300 2.04873500 C 4.62285800 5.52635000 1.76931800 O 3.16333000 -2.04360800 0.74566300 O 6.31988200 0.82366800 2.38369900 C 6.02884300 -0.33021600 2.05856400 N 4.76470500 -0.62241000 1.55159700 C 4.30735600 -1.86097800 1.16013700 N 5.23034400 -2.86925100 1.27751600 C 6.49750500 -2.66512500 1.76342500 C 6.94715400 -1.45362000 2.16599900 O 0.05326800 -3.84706600 -0.41716600 O 4.27244000 -5.36063800 0.44521000 C 3.12856500 -5.62620600 0.06912200 N 2.15812900 -4.62835300 0.00863500 C 0.84914000 -4.78567200 -0.38612000 N 0.51155200 -6.06538600 -0.74383900 C 1.40831300 -7.10447900 -0.71770200 C 2.69773900 -6.95680600 -0.33287000 O -3.13508000 -1.86751900 -1.01996200 O -2.13789700 -6.27967200 -1.64394900 C -2.97245200 -5.37761000 -1.74250600 N -2.65841700 -4.08099600 -1.33858700 C -3.48685500 -2.98419700 -1.40194800 N -4.72848700 -3.23604100 -1.92282300 C -5.12042200 -4.48449300 -2.33699800 C -4.31480600 -5.57015000 -2.27017800 O -3.05331500 1.95276500 -0.63245100 O -6.27143600 -0.91023600 -2.15878100 C -5.94277100 0.25313400 -1.91436100 N -4.69057000 0.53349800 -1.37001300 C -4.18639800 1.78283500 -1.07812700 N -5.05136000 2.81636300 -1.33684400 C -6.30089800 2.62653800 -1.86812100 C -6.79673100 1.40298100 -2.16961700 C 0.31629500 -0.49766600 -1.07688200 C -0.01620600 0.18037400 0.25013400 C -0.77606500 -0.84486000 1.09190500 O 1.40576400 0.15837000 3.88269200 O 1.08616200 4.49740800 5.22753900 C 1.75098200 3.46221000 5.23932200 N 1.31690600 2.34791900 4.51901100 C 1.90314700 1.11353800 4.49744500 N 3.06394000 1.01104100 5.21038900 C 3.58310600 2.06736100 5.92423000 C 2.99733000 3.28687300 5.97240700 C 3.53495500 4.44421600 6.76080300 O -1.23356900 2.56773200 3.37314400 O -5.56107800 3.90230100 3.73678000 C -4.38264000 4.17058400 3.96762300 N -3.37575100 3.32327700 3.50830000 C -2.03648500 3.42667600 3.76118600 N -1.66894800 4.53675400 4.47041900 C -2.59171500 5.44924100 4.93402400 C -3.92335400 5.33312300 4.71787300 C -4.94419100 6.30494900 5.23093800 O -4.15632900 0.85514400 2.55578200 O -6.70814200 -2.80343000 3.42752900 C -6.66612800 -1.57597200 3.33763600 N -5.48480600 -0.94835800 2.94995100 C -5.25790500 0.40050800 2.87799100 N -6.33644500 1.18267800 3.19504300 C -7.55179600 0.64626100 3.55814400 C -7.78304200 -0.68614200 3.62458000 C -9.09991600 -1.29048100 4.01258200 O -3.14373900 -2.53556200 3.02117400 O -0.89226600 -6.23552300 4.41731800 C -1.98885800 -5.72951400 4.17986400 N -2.05916000 -4.43572000 3.66391100 C -3.19038500 -3.70910000 3.42293200 N -4.36100500 -4.37218700 3.66153600 C -4.38896200 -5.66480900 4.13569400 C -3.27197400 -6.38178200 4.40277400 C -3.28385100 -7.78522600 4.93159700 O 0.34513500 -3.13086100 3.38506600 O 4.04277300 -1.65437800 5.55834500 C 3.30917500 -2.61510500 5.31783400 N 2.24913000 -2.46787100 4.42918400 C 1.28986300 -3.39876200 4.13133300 N 1.46378300 -4.61664500 4.73143800 C 2.50691900 -4.86419200 5.59513900 C 3.44488800 -3.93885500 5.91096500 C 4.57864500 -4.18786300 6.86130600 O -1.64917400 -0.71194000 -3.84915300 O -3.77004300 3.06587400 -5.19228700 C -3.72124400 1.83616500 -5.26161100 N -2.79187100 1.13848700 -4.49690900 C -2.54822300 -0.20922500 -4.52602300 N -3.36666200 -0.92489800 -5.35835300 C -4.34013900 -0.32172300 -6.12204100 C -4.57212400 1.01345200 -6.11082800 C -5.61953200 1.68747300 -6.94730400 O -0.73105800 2.59827500 -3.25568600 O 2.16350000 6.09259500 -3.66269000 C 1.03567800 5.65758100 -3.88949200 N 0.67280200 4.38903800 -3.43118900 C -0.51665600 3.75244300 -3.65421000 N -1.44129900 4.48146800 -4.34850300 C -1.17439800 5.74531900 -4.82584300 C 0.00770600 6.37501300 -4.63111300 C 0.32522600 7.74395600 -5.15548800 O 2.77212100 2.84697700 -2.37048900 O 7.11086600 1.52353000 -2.69813800 C 6.31485700 2.45948500 -2.76482700 N 4.96746500 2.24773900 -2.47339900 C 3.95138900 3.15541100 -2.59030200 N 4.34232300 4.41090700 -2.96522000 C 5.65631200 4.72064100 -3.23833000 C 6.66412200 3.82138900 -3.14774400 C 8.09827400 4.13514000 -3.45468500 O 4.15666800 -0.38973900 -2.32440500 O 4.29026200 -4.41463300 -4.43346200 C 4.93352000 -3.45873100 -3.99694900 N 4.27764500 -2.42299100 -3.33769100 C 4.83835000 -1.26770400 -2.86095300 N 6.19373500 -1.17269700 -3.03654700 C 6.92580800 -2.16060400 -3.65616900 C 6.37614900 -3.30503200 -4.12682600 C 7.15518100 -4.39366100 -4.80356400 O 1.49458800 -2.34214300 -3.64528300 O -2.38448800 -3.61423200 -5.65225500 C -1.20671100 -3.89405800 -5.42031200 N -0.43615900 -3.04680100 -4.62826800 C 0.89054200 -3.18197600 -4.32534700 N 1.48162300 -4.30684700 -4.83332900 C 0.79184800 -5.21212400 -5.60779300 C -0.51805300 -5.07442300 -5.92358700 C -1.28315800 -6.04724700 -6.77077400 H -2.23670300 3.61433600 -0.42026800 H 0.83820300 6.16627100 0.41763900 H -0.52997000 8.06620300 0.11465400 H 1.92350100 3.84885700 0.71538400 H 5.44855000 2.31701300 2.08151100 H 6.35662100 4.47168000 2.43992300 H 4.11333900 0.16649200 1.43742600 H 4.91966300 -3.80885100 0.98245400 H 7.11730300 -3.55267400 1.80267100 H 2.44780500 -3.67605500 0.27525100 H -0.46139500 -6.20729700 -1.05754100 H 1.00579200 -8.06037100 -1.03004900 H -1.70854300 -3.92447400 -0.97229700 H -5.35796800 -2.42191400 -2.00021400 H -6.13081500 -4.53915200 -2.72328500 H -4.07251300 -0.26989300 -1.19156700 H -4.69832900 3.76706000 -1.14486100 H -6.86708500 3.53521900 -2.03278900 H -0.58320700 -0.87830400 -1.55957400 H 1.01275000 -1.32160400 -0.93256200 H -0.63761600 1.06423200 0.08213000 H 0.90085600 0.49761500 0.75536400 H -1.71721700 -1.11674500 0.61726900 H -0.19118700 -1.75160800 1.24115400 H 0.42699600 2.44402900 4.00446600 H 3.50491400 0.08019600 5.26773400 H 4.50013200 1.84497000 6.45533400 H 4.47072300 4.18244800 7.25671700 H 3.71143000 5.30791600 6.11477100 H 2.81702600 4.76201200 7.52142700 H -3.67166800 2.46506800 3.01730500 H -0.67091100 4.62748900 4.70781500 H -2.16943800 6.27113800 5.49875200 H -4.47237300 7.11911600 5.78285800 H -5.52436400 6.73144000 4.40862500 H -5.65682900 5.80483900 5.89194000 H -4.65624700 -1.54252700 2.80890200 H -6.16942500 2.19640000 3.25632700 H -8.31702500 1.37608100 3.79160700 H -9.83707800 -0.51857100 4.23814800 H -9.49166200 -1.91941500 3.20869600 H -8.98849900 -1.93304400 4.88948300 H -1.16123800 -3.95858100 3.48227700 H -5.24033600 -3.84978800 3.52130100 H -5.38289200 -6.06712000 4.28773300 H -4.30400800 -8.15087800 5.05706900 H -2.75305500 -8.46053400 4.25552300 H -2.77375300 -7.84038800 5.89672600 H 2.06406300 -1.52588600 4.06194900 H 0.71955800 -5.31188400 4.57794700 H 2.51995900 -5.86223100 6.01530100 H 4.55462500 -5.20864500 7.24538800 H 5.54220700 -4.02394000 6.37181500 H 4.53404400 -3.49759100 7.70757200 H -2.13306800 1.68428800 -3.92395600 H -3.16093800 -1.93033300 -5.44736300 H -4.91085200 -0.99825100 -6.74604300 H -6.17292700 0.96247400 -7.54591600 H -6.32877300 2.23302300 -6.31938600 H -5.16684500 2.41988400 -7.62061400 H 1.39656500 3.84673200 -2.93393500 H -2.33887400 4.02422600 -4.57320500 H -1.98751800 6.19891400 -5.37875700 H -0.52514900 8.16746400 -5.69171600 H 0.59654800 8.42083800 -4.34129600 H 1.18129500 7.70975600 -5.83438700 H 4.68129100 1.27861500 -2.26181500 H 3.59550600 5.10231100 -3.12517100 H 5.82445700 5.74662700 -3.54131300 H 8.22248300 5.18254700 -3.73350200 H 8.73621300 3.92622300 -2.59206300 H 8.46420500 3.51175100 -4.27468700 H 3.24839500 -2.45962900 -3.30652300 H 6.62852300 -0.27437200 -2.78566600 H 7.98487200 -1.95183700 -3.74318600 H 8.21608300 -4.14517400 -4.85688600 H 7.04696300 -5.34043900 -4.26784500 H 6.78576100 -4.56198500 -5.81839200 H -0.89889100 -2.19715900 -4.26762100 H 2.49217100 -4.42603300 -4.66048300 H 1.38267200 -6.05039700 -5.95579700 H -0.64961300 -6.87542800 -7.09153500 H -2.13544800 -6.45490100 -6.22088300 H -1.68742200 -5.55501100 -7.65904100 C 3.69760900 -8.07471300 -0.29990500 H 4.54224800 -7.86136800 -0.96047200 H 4.10837500 -8.20179800 0.70501000 H 3.24453900 -9.01738700 -0.61072900 C 8.32468300 -1.20609100 2.70586100 H 8.84865100 -0.45516200 2.10892500 H 8.27911700 -0.82092600 3.72800300 H 8.91689900 -2.12260200 2.70818600 C 5.12033200 6.92753500 1.97031800 H 5.10419200 7.48677400 1.03128300 H 4.48036300 7.47198800 2.66966500 H 6.13995100 6.93116200 2.35892300 C -3.23113600 8.11545700 -0.57820600 H -3.64277400 8.10369700 -1.59093900 H -4.08198400 8.06043500 0.10577400 H -2.72206100 9.06799100 -0.42270200 C -8.15930100 1.16922800 -2.75232800 H -8.08919000 0.65031500 -3.71193900 H -8.76208500 0.53479900 -2.09719200 H -8.68881700 2.11097400 -2.90541500 C -4.72068000 -6.94422900 -2.71403600 H -4.06366600 -7.30724400 -3.50873200 H -4.64319800 -7.65942700 -1.89096300 H -5.74720400 -6.95116000 -3.08360400 H -1.62527500 0.55360300 2.44450300 H -1.70451400 -1.03885700 2.92748900 H -0.25296100 -0.17873200 3.02323600 N -1.11057100 -0.33488900 2.46615800 H 1.22626800 -0.13551500 -2.88893500 H 0.30593200 1.17117400 -2.40136000 H 1.79687600 0.89960600 -1.73150600 N 0.95187500 0.43048200 -2.07877600 输出文件部分内容 Standard basis: 6-311G(d,p) (5D, 7F) There are 3330 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 3330 basis functions, 5632 primitive gaussians, 3479 cartesian basis functions 549 alpha electrons 549 beta electrons nuclear repulsion energy 43750.6891149263 Hartrees. NAtoms= 257 NActive= 257 NUniq= 257 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=T Big=T ..... FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Internal input file was deleted! Error termination via Lnk1e at Fri Dec 26 05:57:50 2013. |
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