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hbnuwangshuling铜虫 (小有名气)
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[求助]
【gaussian计算出错 求助】+【有效期至2008年6月21日】
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我计算的是聚乙炔45个结构单元，有no2取代 我的输入文件是 %NPROC=1 WILL USE UP TO 1 PROCESSORS VIA SHARED MEMORY. %NPROCLIND=1 WILL USE UP TO 1 PROCESSORS VIA LINDA. --------------- # OPT RHF/6-31G 结构是C 54.867075000 -0.075673000 -0.000070000 C 53.694690000 -0.701782000 -0.000046000 C 52.399663000 -0.030752000 -0.000140000 C 51.225164000 -0.667825000 -0.000046000 C 49.932031000 -0.005356000 -0.000139000 C 48.757600000 -0.645876000 -0.000045000 C 47.464748000 0.014293000 -0.000137000 C 46.290317000 -0.627263000 -0.000043000 C 44.997488000 0.032050000 -0.000135000 C 43.823098000 -0.609938000 -0.000042000 C 42.530235000 0.048992000 -0.000134000 C 41.355888000 -0.593209000 -0.000040000 C 40.062985000 0.065527000 -0.000132000 C 38.888676000 -0.576790000 -0.000038000 C 37.595738000 0.081837000 -0.000129000 C 36.421456000 -0.560548000 -0.000036000 C 35.128492000 0.098011000 -0.000127000 C 33.954231000 -0.544419000 -0.000034000 C 32.661247000 0.114097000 -0.000125000 C 31.487001000 -0.528362000 -0.000031000 C 30.194004000 0.130126000 -0.000123000 C 29.019768000 -0.512353000 -0.000029000 C 27.726761000 0.146114000 -0.000121000 C 26.552533000 -0.496379000 -0.000027000 C 25.259519000 0.162075000 -0.000119000 C 24.085295000 -0.480428000 -0.000025000 C 22.792277000 0.178015000 -0.000117000 C 21.618057000 -0.464495000 -0.000023000 C 20.325035000 0.193941000 -0.000115000 C 19.150818000 -0.448574000 -0.000021000 C 17.857794000 0.209857000 -0.000113000 C 16.683578000 -0.432662000 -0.000019000 C 15.390552000 0.225766000 -0.000111000 C 14.216338000 -0.416756000 -0.000017000 C 12.923311000 0.241669000 -0.000109000 C 11.749098000 -0.400855000 -0.000015000 C 10.456069000 0.257569000 -0.000107000 C 9.281858000 -0.384956000 -0.000013000 C 7.988829000 0.273466000 -0.000105000 C 6.814617000 -0.369059000 -0.000011000 C 5.521587000 0.289363000 -0.000102000 C 4.347375000 -0.353164000 -0.000009000 C 3.054346000 0.305258000 -0.000100000 C 1.880134000 -0.337267000 -0.000006000 C 0.587105000 0.321156000 -0.000098000 C -0.587105000 -0.321156000 -0.000004000 C -1.880134000 0.337267000 -0.000096000 C -3.054346000 -0.305258000 -0.000002000 C -4.347375000 0.353164000 -0.000094000 C -5.521587000 -0.289363000 0.000000000 C -6.814617000 0.369059000 -0.000092000 C -7.988828000 -0.273466000 0.000002000 C -9.281858000 0.384956000 -0.000090000 C -10.456069000 -0.257569000 0.000004000 C -11.749097000 0.400855000 -0.000088000 C -12.923311000 -0.241669000 0.000006000 C -14.216338000 0.416756000 -0.000086000 C -15.390552000 -0.225766000 0.000008000 C -16.683578000 0.432662000 -0.000084000 C -17.857794000 -0.209857000 0.000010000 C -19.150818000 0.448574000 -0.000082000 C -20.325035000 -0.193941000 0.000012000 C -21.618057000 0.464495000 -0.000080000 C -22.792277000 -0.178015000 0.000014000 C -24.085295000 0.480428000 -0.000077000 C -25.259518000 -0.162075000 0.000017000 C -26.552532000 0.496379000 -0.000075000 C -27.726761000 -0.146114000 0.000019000 C -29.019768000 0.512353000 -0.000073000 C -30.194004000 -0.130126000 0.000021000 C -31.487001000 0.528362000 -0.000071000 C -32.661247000 -0.114098000 0.000023000 C -33.954231000 0.544419000 -0.000069000 C -35.128492000 -0.098011000 0.000025000 C -36.421456000 0.560548000 -0.000067000 C -37.595738000 -0.081837000 0.000027000 C -38.888676000 0.576790000 -0.000065000 C -40.062985000 -0.065527000 0.000029000 C -41.355888000 0.593209000 -0.000063000 C -42.530235000 -0.048992000 0.000031000 C -43.823098000 0.609938000 -0.000061000 C -44.997488000 -0.032050000 0.000033000 C -46.290317000 0.627262000 -0.000059000 C -47.464748000 -0.014293000 0.000035000 C -48.757600000 0.645876000 -0.000057000 C -49.932031000 0.005356000 0.000036000 C -51.225164000 0.667825000 -0.000056000 C -52.399663000 0.030752000 0.000037000 C -53.694690000 0.701782000 -0.000057000 C -54.867075000 0.075673000 0.000102000 H 55.794347000 -0.614418000 0.000002000 H 53.672351000 -1.778397000 0.000048000 H 52.416901000 1.046373000 -0.000288000 H 51.212802000 -1.745246000 0.000108000 H 49.943113000 1.071896000 -0.000293000 H 48.747601000 -1.723244000 0.000109000 H 47.474302000 1.091609000 -0.000291000 H 46.281164000 -1.704623000 0.000111000 H 45.006451000 1.109390000 -0.000289000 H 43.814311000 -1.687298000 0.000112000 H 42.538929000 1.126340000 -0.000288000 H 41.347283000 -1.670568000 0.000114000 H 40.071540000 1.142879000 -0.000286000 H 38.880169000 -1.654148000 0.000116000 H 37.604213000 1.159191000 -0.000284000 H 36.413010000 -1.637907000 0.000118000 H 35.136919000 1.175367000 -0.000281000 H 33.945823000 -1.621778000 0.000121000 H 32.669642000 1.191455000 -0.000279000 H 31.478619000 -1.605721000 0.000123000 H 30.202377000 1.207484000 -0.000277000 H 29.011404000 -1.589712000 0.000125000 H 27.735119000 1.223473000 -0.000275000 H 26.544181000 -1.573738000 0.000127000 H 25.267866000 1.239434000 -0.000273000 H 24.076952000 -1.557788000 0.000129000 H 22.800617000 1.255374000 -0.000271000 H 21.609721000 -1.541855000 0.000131000 H 20.333369000 1.271301000 -0.000269000 H 19.142486000 -1.525934000 0.000133000 H 17.866123000 1.287216000 -0.000267000 H 16.675249000 -1.510022000 0.000135000 H 15.398880000 1.303125000 -0.000265000 H 14.208012000 -1.494115000 0.000137000 H 12.931636000 1.319028000 -0.000263000 H 11.740773000 -1.478214000 0.000139000 H 10.464394000 1.334928000 -0.000261000 H 9.273534000 -1.462315000 0.000141000 H 7.997151000 1.350826000 -0.000259000 H 6.806293000 -1.446419000 0.000143000 H 5.529910000 1.366721000 -0.000256000 H 4.339052000 -1.430522000 0.000146000 H 3.062670000 1.382618000 -0.000254000 H 1.871811000 -1.414626000 0.000148000 H 0.595430000 1.398515000 -0.000252000 H -0.595430000 -1.398515000 0.000150000 H -1.871811000 1.414626000 -0.000250000 H -3.062670000 -1.382618000 0.000152000 H -4.339052000 1.430522000 -0.000248000 H -5.529910000 -1.366721000 0.000154000 H -6.806293000 1.446419000 -0.000246000 H -7.997151000 -1.350826000 0.000156000 H -9.273534000 1.462315000 -0.000244000 H -10.464394000 -1.334929000 0.000158000 H -11.740773000 1.478214000 -0.000242000 H -12.931636000 -1.319028000 0.000160000 H -14.208011000 1.494115000 -0.000240000 H -15.398880000 -1.303125000 0.000162000 H -16.675249000 1.510022000 -0.000238000 H -17.866123000 -1.287216000 0.000164000 H -19.142486000 1.525934000 -0.000236000 H -20.333369000 -1.271301000 0.000166000 H -21.609721000 1.541855000 -0.000234000 H -22.800617000 -1.255374000 0.000168000 H -24.076952000 1.557788000 -0.000231000 H -25.267866000 -1.239434000 0.000171000 H -26.544181000 1.573738000 -0.000229000 H -27.735119000 -1.223473000 0.000173000 H -29.011404000 1.589712000 -0.000227000 H -30.202377000 -1.207484000 0.000175000 H -31.478619000 1.605721000 -0.000225000 H -32.669642000 -1.191455000 0.000177000 H -33.945823000 1.621778000 -0.000223000 H -35.136919000 -1.175367000 0.000179000 H -36.413010000 1.637907000 -0.000221000 H -37.604213000 -1.159191000 0.000181000 H -38.880169000 1.654148000 -0.000219000 H -40.071540000 -1.142879000 0.000183000 H -41.347283000 1.670568000 -0.000217000 H -42.538929000 -1.126340000 0.000185000 H -43.814311000 1.687298000 -0.000215000 H -45.006451000 -1.109390000 0.000187000 H -46.281164000 1.704623000 -0.000213000 H -47.474302000 -1.091609000 0.000189000 H -48.747601000 1.723244000 -0.000211000 H -49.943113000 -1.071896000 0.000190000 H -51.212802000 1.745246000 -0.000210000 H -52.416901000 -1.046373000 0.000191000 H -53.672351000 1.778397000 -0.000267000 H -55.794346000 0.614418000 0.000024000 N 54.963324000 1.391173000 -0.000197000 N -54.963324000 -1.391173000 0.000395000 O 55.629925000 1.801837000 1.111828000 O 55.635553000 1.801276000 -1.109036000 O -55.632756000 -1.801777000 -1.109950000 O -55.632726000 -1.801335000 1.110921000 最后的输出是N-N= 8.328441802688D+03 E-N=-2.567037417783D+04 KE= 3.869683320414D+03 OUT-OF-MEMORY ERROR IN ROUTINE SHPAIR-CALCS2-2 (IEND= 3669191 MXCORE= 3562976) USE %MEM=7MW TO PROVIDE THE MINIMUM AMOUNT OF MEMORY REQUIRED TO COMPLETE THIS STEP. ERROR TERMINATION VIA LNK1E IN /HOME/GAUSS/G03/LINDA-EXE/L701.EXEL AT MON JUN 16 21:28:53 2008. JOB CPU TIME: 0 DAYS 0 HOURS 0 MINUTES 0.4 SECONDS. FILE LENGTHS (MBYTES): RWF= 606 INT= 0 D2E= 0 CHK= 26 SCR= 不知我的错出在哪里？ [ Last edited by hbnuwangshuling on 2008-6-18 at 10:07 ] |
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