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[求助]
#2070出錯中斷~~~求助
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本人對O3進行優(yōu)化,輸入如下: %mem=300mb %chk=O3 %rwf=filename_1,3gb,filename_2,3gb,filename_3,3gb,filename_4,3gb # QCISD/6-311++G(3df,3pd) opt freq scfcyc=500 …… 結(jié)果出現(xiàn)2070錯誤 中斷,輸出文件內(nèi)容如下: Estimate disk for full transformation 142125190 words. Semi-Direct transformation. ModeAB= 4 MOrb= 114 LenV= 38940524 LASXX= 9258665 LTotXX= 13164494 LenRXX= 14806471 LTotAB= 1641977 MaxLAS= 35587095 LenRXY= 0 NonZer= 20159307 LenScr= 31272960 LnRSAI= 70555284 LnScr1= 107897856 LExtra= 1801852 Total= 226334423 MaxDsk= 1610612736 SrtSym= T ITran= 5 JobTyp=0 Pass 1: I= 1 to 114. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3255408562D-01 E2= -0.1050289660D+00 alpha-beta T2 = 0.1827703377D+00 E2= -0.5753535336D+00 beta-beta T2 = 0.3255408562D-01 E2= -0.1050289660D+00 ANorm= 0.1117084826D+01 E2= -0.7854114657D+00 EUMP2= -0.22511864232336D+03 Iterations= 50 Convergence= 0.100D-07 Iteration Nr. 1 ********************** MP4(R+Q)= 0.35373727D-01 E3= 0.49418686D-01 EUMP3= -0.22506922364D+03 E4(DQ)= 0.13470138D-02 UMP4(DQ)= -0.22506787662D+03 E4(SDQ)= -0.18952578D-01 UMP4(SDQ)= -0.22508817622D+03 DE(Corr)= -0.70061905 E(CORR)= -225.03384991 NORM(A)= 0.10931515D+01 Iteration Nr. 2 ********************** DE(Corr)= -0.75751063 E(CORR)= -225.09074149 Delta=-5.69D-02 NORM(A)= 0.11102641D+01 Iteration Nr. 3 ********************** DE(Corr)= -0.74807368 E(CORR)= -225.08130453 Delta= 9.44D-03 NORM(A)= 0.11176111D+01 Iteration Nr. 4 ********************** DE(Corr)= -0.75362534 E(CORR)= -225.08685620 Delta=-5.55D-03 NORM(A)= 0.11226590D+01 Iteration Nr. 5 ********************** DE(Corr)= -0.75523043 E(CORR)= -225.08846128 Delta=-1.61D-03 NORM(A)= 0.11256043D+01 Iteration Nr. 6 ********************** DE(Corr)= -0.75563195 E(CORR)= -225.08886281 Delta=-4.02D-04 NORM(A)= 0.11259997D+01 Iteration Nr. 7 ********************** DE(Corr)= -0.75569164 E(CORR)= -225.08892250 Delta=-5.97D-05 NORM(A)= 0.11259899D+01 Iteration Nr. 8 ********************** DE(Corr)= -0.75572688 E(CORR)= -225.08895774 Delta=-3.52D-05 NORM(A)= 0.11260286D+01 Iteration Nr. 9 ********************** DE(Corr)= -0.75569681 E(CORR)= -225.08892767 Delta= 3.01D-05 NORM(A)= 0.11259893D+01 Iteration Nr. 10 ********************** DE(Corr)= -0.75570956 E(CORR)= -225.08894042 Delta=-1.28D-05 NORM(A)= 0.11259943D+01 Iteration Nr. 11 ********************** DE(Corr)= -0.75570788 E(CORR)= -225.08893874 Delta= 1.68D-06 NORM(A)= 0.11259997D+01 Iteration Nr. 12 ********************** DE(Corr)= -0.75571022 E(CORR)= -225.08894108 Delta=-2.34D-06 NORM(A)= 0.11260080D+01 Iteration Nr. 13 ********************** DE(Corr)= -0.75571354 E(CORR)= -225.08894439 Delta=-3.31D-06 NORM(A)= 0.11260139D+01 Iteration Nr. 14 ********************** DE(Corr)= -0.75571345 E(CORR)= -225.08894431 Delta= 8.70D-08 NORM(A)= 0.11260166D+01 Iteration Nr. 15 ********************** DE(Corr)= -0.75571469 E(CORR)= -225.08894555 Delta=-1.24D-06 NORM(A)= 0.11260183D+01 Iteration Nr. 16 ********************** DE(Corr)= -0.75571483 E(CORR)= -225.08894569 Delta=-1.34D-07 NORM(A)= 0.11260186D+01 Iteration Nr. 17 ********************** DE(Corr)= -0.75571488 E(CORR)= -225.08894573 Delta=-4.89D-08 NORM(A)= 0.11260185D+01 Iteration Nr. 18 ********************** DE(Corr)= -0.75571491 E(CORR)= -225.08894577 Delta=-3.38D-08 NORM(A)= 0.11260184D+01 Iteration Nr. 19 ********************** DE(Corr)= -0.75571485 E(CORR)= -225.08894571 Delta= 6.14D-08 NORM(A)= 0.11260184D+01 Iteration Nr. 20 ********************** DE(Corr)= -0.75571490 E(CORR)= -225.08894576 Delta=-5.50D-08 NORM(A)= 0.11260184D+01 Iteration Nr. 21 ********************** DE(Corr)= -0.75571488 E(CORR)= -225.08894574 Delta= 2.12D-08 NORM(A)= 0.11260185D+01 Iteration Nr. 22 ********************** DE(Corr)= -0.75571490 E(CORR)= -225.08894576 Delta=-1.51D-08 NORM(A)= 0.11260185D+01 Iteration Nr. 23 ********************** DE(Corr)= -0.75571490 E(CORR)= -225.08894576 Delta=-2.53D-09 NORM(A)= 0.11260185D+01 Dominant configurations: *********************** Spin Case I J A B Value ABAB 12 12 13 13 -0.187128D+00 Largest amplitude= 1.87D-01 Z-AMPLITUDE ITERATIONS Iteration Nr. 1 ********************** DE(Z) -0.71125720D+00 E(Z)= -0.22504448806D+03 NORM(A)= 0.11259862D+01 Iteration Nr. 2 ********************** DE(Z) -0.71126851D+00 E(Z)= -0.22504449936D+03 NORM(A)= 0.11260323D+01 Iteration Nr. 3 ********************** DE(Z) -0.71125282D+00 E(Z)= -0.22504448368D+03 NORM(A)= 0.11260478D+01 Iteration Nr. 4 ********************** DE(Z) -0.71124760D+00 E(Z)= -0.22504447846D+03 NORM(A)= 0.11259319D+01 Iteration Nr. 5 ********************** DE(Z) -0.71128508D+00 E(Z)= -0.22504451594D+03 NORM(A)= 0.11108671D+01 Iteration Nr. 6 ********************** DE(Z) -0.71638747D+00 E(Z)= -0.22504961833D+03 NORM(A)= 0.11108621D+01 Iteration Nr. 7 ********************** DE(Z) -0.71638537D+00 E(Z)= -0.22504961623D+03 NORM(A)= 0.11108651D+01 Iteration Nr. 8 ********************** DE(Z) -0.71639225D+00 E(Z)= -0.22504962311D+03 NORM(A)= 0.11108709D+01 Iteration Nr. 9 ********************** DE(Z) -0.71638867D+00 E(Z)= -0.22504961952D+03 NORM(A)= 0.11108737D+01 Iteration Nr. 10 ********************** DE(Z) -0.71639026D+00 E(Z)= -0.22504962112D+03 NORM(A)= 0.11108766D+01 Iteration Nr. 11 ********************** DE(Z) -0.71639005D+00 E(Z)= -0.22504962091D+03 NORM(A)= 0.11108782D+01 Iteration Nr. 12 ********************** DE(Z) -0.71638987D+00 E(Z)= -0.22504962073D+03 NORM(A)= 0.11108786D+01 Iteration Nr. 13 ********************** DE(Z) -0.71639015D+00 E(Z)= -0.22504962101D+03 NORM(A)= 0.11108788D+01 Iteration Nr. 14 ********************** DE(Z) -0.71639004D+00 E(Z)= -0.22504962089D+03 NORM(A)= 0.11108788D+01 Iteration Nr. 15 ********************** DE(Z) -0.71639010D+00 E(Z)= -0.22504962096D+03 NORM(A)= 0.11108788D+01 Iteration Nr. 16 ********************** DE(Z) -0.71639009D+00 E(Z)= -0.22504962095D+03 NORM(A)= 0.11108788D+01 Iteration Nr. 17 ********************** DE(Z) -0.71639010D+00 E(Z)= -0.22504962095D+03 NORM(A)= 0.11108788D+01 Discarding MO integrals. writwa ~~~~~~~~~~~~~~~ 哪位高手知道什么原因嗎?謝謝指點 |
鐵桿木蟲 (正式寫手)
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大哥,你好歹蟲齡也有一年了吧,以后不要再問windows gaussian計算是2070錯誤,先把http://www.gaoyang168.com/bbs/viewthread.php?tid=1566146這個看完了再說。 貼了一堆沒用的,把gaussian計算結(jié)果文件的最后幾行出錯結(jié)果貼出來就行;還有O3的基態(tài)是三線態(tài)穩(wěn)定吧,優(yōu)化應(yīng)采取非限制性優(yōu)化吧。 |
金蟲 (著名寫手)
不要用QQ問我東西

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