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funk223金蟲 (小有名氣)
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[求助]
請教高斯運行出錯原因，謝謝！ 已有3人參與
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linux下運行高斯出錯，信息如下 Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. AlAXAO: NMat= 690 NPMax= 1 NPMax1= 0 MaxMat= 72. 33484188 words are not enough for AlAXAO. Error termination via Lnk1e in /cluster/gaussian-09.C.01-amd64-sse4a//g09/l1002.exe at Tue Jan 6 15:17:39 2015. Job cpu time: 1 days 4 hours 17 minutes 39.6 seconds. File lengths (MBytes): RWF= 22336 Int= 0 D2E= 0 Chk= 59 Scr= 2 輸入文件： %chk=bond corrected-alanine-6-31G.chk #p opt=calcall freq=roa cphf=rdfreq b3lyp/6-31g(d) geom=connectivity alanine-6-31G 0 1 C -8.58316500 0.10897600 -20.42101800 C -7.27633300 0.86347600 -20.42101800 N -6.09074400 0.17897600 -20.42101800 C -4.83500700 0.90397600 -20.42101800 C -4.75438900 1.77177100 -19.18914400 N -3.65102300 2.55283700 -18.97308700 C -3.57355700 3.38670200 -17.78937800 C -3.65319000 2.52006000 -16.55662800 N -3.59996300 3.09135500 -15.31366800 C -3.67648200 2.25859800 -14.12911800 C -2.53001400 1.27742900 -14.12824200 N -2.39530900 0.38301000 -13.10060900 C -1.29366700 -0.55979600 -13.09976800 C 0.01392300 0.19339000 -13.10064200 N 1.19882300 -0.49230000 -13.10006600 C 2.45528800 0.23143800 -13.10090600 C 2.53689100 1.10038300 -11.86990800 N 3.64106100 1.88055700 -11.65473400 C 3.71947300 2.71552700 -10.47186600 C 3.63908400 1.85019900 -9.23824300 N 3.69300000 2.42268400 -7.99586100 C 3.61575500 1.59118900 -6.81047100 C 4.76123700 0.60887100 -6.80871800 N 4.89513800 -0.28465500 -5.78020300 C 5.99583300 -1.22856500 -5.77851900 C 7.30417800 -0.47669400 -5.78026700 N 8.48839000 -1.16357200 -5.77911300 C 9.74558000 -0.44109800 -5.78079200 C 9.82817000 0.42899600 -4.55067100 N 10.93314200 1.20827500 -4.33637900 C 11.01250300 2.04434900 -3.15435400 C 10.93135900 1.18033700 -1.91985900 N 10.98596500 1.75401000 -0.67805400 C 10.90799300 0.92377900 0.50817400 C 12.05248800 -0.05968700 0.51080500 N 12.18558700 -0.95231700 1.54020100 C 13.28533400 -1.89733100 1.54272900 C 14.59443300 -1.14677500 1.54010900 N 15.77795500 -1.83484200 1.54184200 C 17.03587000 -1.11363200 1.53932500 C 17.11944700 -0.24239200 2.76856700 N 18.22522100 0.53599100 2.98197900 C 18.30553100 1.37316700 4.16315900 C 18.22363300 0.51047200 5.39852600 N 18.27893000 1.08533200 6.63975100 C 18.20023500 0.25636800 7.82681600 C 19.34374200 -0.72824400 7.83032600 N 19.47603900 -1.61997800 8.86060300 C 20.57483600 -2.56609200 8.86397500 C 21.88468900 -1.81685500 8.86048500 N 23.06751800 -2.50610800 8.86279900 C 24.32615700 -1.78616500 8.85944500 C 24.41072300 -0.91378000 10.08780700 N 25.51729800 -0.13629500 10.30033900 C 25.59855700 0.70198100 11.48067300 C 25.51590800 -0.15939400 12.71691000 N 25.57189600 0.41665100 13.95755400 C 25.49247800 -0.41104600 15.14545600 C 26.63499600 -1.39680200 15.14984600 N 26.76649300 -2.28763700 16.18100200 C 27.86434000 -3.23485000 16.18522100 C 29.17494400 -2.48693300 16.18086200 N 30.35708100 -3.17737100 16.18375700 C 31.61644200 -2.45869600 16.17956800 C 31.70199700 -1.58516800 17.40704800 N 32.80937200 -0.80858200 17.61870100 C 32.89158300 0.03079200 18.79818900 C 32.80818200 -0.82926300 20.03529400 N 32.86486400 -0.25203300 21.27535600 O -7.27633300 2.07147600 -20.42101800 C -3.67791400 -0.08630800 -20.42010600 O -5.66345800 1.77725700 -18.39363800 C -2.25382000 4.14684800 -17.79026100 O -3.76390600 1.32217800 -16.66655800 C -3.59409200 3.13561600 -12.88670900 O -1.73109400 1.28120600 -15.03432000 C -1.37480000 -1.43312600 -11.85468100 O 0.01513600 1.40138900 -13.10185100 C 3.61138600 -0.76000600 -13.09911000 O 1.62790200 1.10757800 -11.07432500 C 5.03997300 3.47434600 -10.47363100 O 3.52715500 0.65231900 -9.34696400 C 3.69914000 2.46936700 -5.56894700 O 5.56007600 0.61094000 -7.71487300 C 5.91393800 -2.10056700 -4.53255200 O 7.30660400 0.73130200 -5.78268400 C 10.90068200 -1.43370100 -5.77810900 O 8.91926200 0.43790000 -3.75501300 C 12.33376400 2.80183900 -3.15699800 O 10.81821700 -0.01753800 -2.02737100 C 10.99237500 1.80311400 1.74881100 O 12.85124500 -0.05932700 -0.39542400 C 13.20267900 -2.76800300 2.78957500 O 14.59807200 0.06121400 1.53648300 C 18.18997500 -2.10739200 1.54289600 O 16.21062200 -0.23177900 3.56429900 C 19.62755100 2.12932700 4.15963600 O 18.10927800 -0.68739500 5.29222300 C 18.28561400 1.13685800 9.06656500 O 20.14241500 -0.72959400 6.92402400 C 20.49142200 -3.43543300 10.11170000 O 21.88954000 -0.60887500 8.85565000 C 25.47926400 -2.78107900 8.86390400 O 23.50198300 -0.90145800 10.88361100 C 26.92133600 1.45680900 11.47627300 O 25.40034000 -1.35725200 12.61181600 C 25.57885700 0.47059800 16.38431500 O 27.43358400 -1.39986000 14.24347300 C 27.78016800 -4.10285800 17.43382300 O 29.18100800 -1.27896400 16.17481800 C 32.76854900 -3.45476300 16.18491700 O 30.79334400 -1.57113700 18.20292300 C 34.21511900 0.78428700 18.79291200 O 32.69140200 -2.02710900 19.93140900 H -8.38033700 -0.98538700 -20.42101800 H -9.16609000 0.37770800 -19.51176000 H -9.16666700 0.37797400 -21.32982800 H -6.09074400 -0.83302400 -20.42101800 H -4.77620900 1.54379200 -21.32983500 H -2.88945300 2.54824100 -19.63952000 H -4.41940000 4.11011000 -17.78937800 H -3.50721100 4.09487900 -15.22157500 H -4.64055600 1.70242400 -14.12846500 H -3.06460300 0.37984500 -12.34154400 H -1.35318500 -1.20047200 -14.00793200 H 1.19780700 -1.50429900 -13.09905300 H 2.51464400 0.87028500 -14.01036800 H 4.40256400 1.87452900 -12.32123200 H 2.87435800 3.43978500 -10.47251300 H 3.78676900 3.42620600 -7.90478000 H 2.65112200 1.03598500 -6.80917300 H 4.22591200 -0.28638700 -5.02107400 H 5.93558700 -1.87008900 -6.68603600 H 8.48635700 -2.17556800 -5.77708700 H 9.80549400 0.19677900 -6.69089800 H 11.69457800 1.20081600 -5.00294000 H 10.16811500 2.76945400 -3.15564800 H 11.08074900 2.75752700 -0.58798600 H 9.94280400 0.36954600 0.51011500 H 11.51643000 -0.95261800 2.29939300 H 13.22436000 -2.53970100 0.63586000 H 15.77490600 -2.84683300 1.54488000 H 17.09634000 -0.47672700 0.62857600 H 18.98658800 0.52710000 2.31535600 H 17.46187200 2.09911800 4.16121700 H 18.37473100 2.08884400 6.72880600 H 17.23448900 -0.29689400 7.82940000 H 18.80695200 -1.61884700 9.61985600 H 20.51313400 -3.20930800 7.95775500 H 23.06345400 -3.51809200 8.86684900 H 24.38718300 -1.15023200 7.94805400 H 26.27859300 -0.14661700 9.63365500 H 24.75562800 1.42877700 11.47808200 H 25.66871300 1.42015500 14.04559700 H 24.52617800 -0.96333400 15.14868100 H 26.09747800 -2.28507400 16.94031500 H 27.80190800 -3.87891000 15.27965000 H 30.35200100 -4.18934500 16.18882000 H 31.67802200 -1.82373700 15.26753500 H 33.57059500 -0.82033600 16.95195800 H 32.04938300 0.75843100 18.79494700 H 32.80893200 -0.82882300 22.10501200 H 32.96269700 0.75146000 21.36238600 H -2.71346300 0.46921300 -20.42010600 H -3.73700800 -0.72594200 -21.32903200 H -3.73764300 -0.72557400 -19.51096400 H -2.19334200 4.78728000 -16.88198800 H -2.19536800 4.78655200 -18.69917900 H -1.40871300 3.42258200 -17.79026000 H -3.65274100 2.49732200 -11.97681300 H -4.44006500 3.85887100 -12.88702700 H -2.62973600 3.69129900 -12.88833900 H -0.52956100 -2.15723900 -11.85305600 H -2.33896200 -1.98914800 -11.85436200 H -1.31519700 -0.79153300 -10.94717100 H 4.57639400 -0.20545400 -13.09975300 H 3.55156600 -1.40048900 -14.00738900 H 3.55109800 -1.39830200 -12.18932300 H 5.10117900 4.11562500 -9.56600500 H 5.09898400 4.11308100 -11.38319400 H 5.88435300 2.74923200 -10.47298300 H 3.63993400 1.83204200 -4.65840800 H 2.85389400 3.19347100 -5.56991200 H 4.66405300 3.02407900 -5.57122200 H 6.75844900 -2.82552600 -4.53027900 H 4.94921800 -2.65562000 -4.53158800 H 5.97426900 -1.45812700 -3.62568900 H 11.86624700 -0.88011900 -5.77939500 H 10.84013500 -2.07503100 -6.68574200 H 10.83983800 -2.07102600 -4.86767800 H 12.39569700 3.44396400 -2.25002000 H 12.39333200 3.43960400 -4.06720500 H 13.17741500 2.07587800 -3.15570300 H 10.93261300 1.16676100 2.65999300 H 10.14785600 2.52806500 1.74719900 H 11.95784500 2.35685500 1.74589300 H 14.04646100 -3.49380700 2.79249600 H 12.23740200 -3.32208500 2.79118300 H 13.26373900 -2.12471700 3.69578900 H 19.15609500 -1.55478200 1.54096700 H 18.12869900 -2.74956900 0.63591000 H 18.12857400 -2.74374400 2.45396900 H 19.69021400 2.77229600 5.06596600 H 19.68767600 2.76612100 3.24878600 H 20.47047300 1.40252000 4.16158100 H 18.22529700 0.50147700 9.97838800 H 17.44182400 1.86265500 9.06430500 H 19.25163900 1.68962500 9.06300500 H 21.33447500 -4.16208100 10.11527000 H 19.52558900 -3.98854400 10.11395000 H 20.55321200 -2.79130200 11.01726400 H 26.44593800 -2.22944200 8.86133500 H 25.41726000 -3.42410200 7.95756700 H 25.41730900 -3.41645700 9.77561900 H 26.98472800 2.10062200 12.38195300 H 26.98201700 2.09263100 10.56478100 H 27.76352800 0.72915900 11.47886800 H 25.51798600 -0.16381000 17.29677900 H 24.73579500 1.19724000 16.38140600 H 26.54543600 1.02239100 16.38011300 H 28.62249200 -4.83034900 17.43804200 H 26.81378100 -4.65499600 17.43671400 H 27.84268900 -3.45788400 18.33873600 H 33.73577700 -2.90410000 16.18170700 H 32.70581600 -4.09862900 15.27922900 H 32.70604000 -4.08916600 17.09727300 H 34.27924100 1.42894100 19.69794200 H 34.27635300 1.41913500 17.88077900 H 35.05657900 0.05579300 18.79615800 1 2 1.0 115 1.0 116 1.0 117 1.0 2 3 1.0 70 2.0 3 4 1.0 118 1.0 4 5 1.0 71 1.0 119 1.0 5 6 1.0 72 2.0 6 7 1.0 120 1.0 7 8 1.0 73 1.0 121 1.0 8 9 1.0 74 2.0 9 10 1.0 122 1.0 10 11 1.0 75 1.0 123 1.0 11 12 1.0 76 2.0 12 13 1.0 124 1.0 13 14 1.0 77 1.0 125 1.0 14 15 1.0 78 2.0 15 16 1.0 126 1.0 16 17 1.0 79 1.0 127 1.0 17 18 1.0 80 2.0 18 19 1.0 128 1.0 19 20 1.0 81 1.0 129 1.0 20 21 1.0 82 2.0 21 22 1.0 130 1.0 22 23 1.0 83 1.0 131 1.0 23 24 1.0 84 2.0 24 25 1.0 132 1.0 25 26 1.0 85 1.0 133 1.0 26 27 1.0 86 2.0 27 28 1.0 134 1.0 28 29 1.0 87 1.0 135 1.0 29 30 1.0 88 2.0 30 31 1.0 136 1.0 31 32 1.0 89 1.0 137 1.0 32 33 1.0 90 2.0 33 34 1.0 138 1.0 34 35 1.0 91 1.0 139 1.0 35 36 1.0 92 2.0 36 37 1.0 140 1.0 37 38 1.0 93 1.0 141 1.0 38 39 1.0 94 2.0 39 40 1.0 142 1.0 40 41 1.0 95 1.0 143 1.0 41 42 1.0 96 2.0 42 43 1.0 144 1.0 43 44 1.0 97 1.0 145 1.0 44 45 1.0 98 2.0 45 46 1.0 146 1.0 46 47 1.0 99 1.0 147 1.0 47 48 1.0 100 2.0 48 49 1.0 148 1.0 49 50 1.0 101 1.0 149 1.0 50 51 1.0 102 2.0 51 52 1.0 150 1.0 52 53 1.0 103 1.0 151 1.0 53 54 1.0 104 2.0 54 55 1.0 152 1.0 55 56 1.0 105 1.0 153 1.0 56 57 1.0 106 2.0 57 58 1.0 154 1.0 58 59 1.0 107 1.0 155 1.0 59 60 1.0 108 2.0 60 61 1.0 156 1.0 61 62 1.0 109 1.0 157 1.0 62 63 1.0 110 2.0 63 64 1.0 158 1.0 64 65 1.0 111 1.0 159 1.0 65 66 1.0 112 2.0 66 67 1.0 160 1.0 67 68 1.0 113 1.0 161 1.0 68 69 1.0 114 2.0 69 162 1.0 163 1.0 70 71 164 1.0 165 1.0 166 1.0 72 73 167 1.0 168 1.0 169 1.0 74 75 170 1.0 171 1.0 172 1.0 76 77 173 1.0 174 1.0 175 1.0 78 79 176 1.0 177 1.0 178 1.0 80 81 179 1.0 180 1.0 181 1.0 82 83 182 1.0 183 1.0 184 1.0 84 85 185 1.0 186 1.0 187 1.0 86 87 188 1.0 189 1.0 190 1.0 88 89 191 1.0 192 1.0 193 1.0 90 91 194 1.0 195 1.0 196 1.0 92 93 197 1.0 198 1.0 199 1.0 94 95 200 1.0 201 1.0 202 1.0 96 97 203 1.0 204 1.0 205 1.0 98 99 206 1.0 207 1.0 208 1.0 100 101 209 1.0 210 1.0 211 1.0 102 103 212 1.0 213 1.0 214 1.0 104 105 215 1.0 216 1.0 217 1.0 106 107 218 1.0 219 1.0 220 1.0 108 109 221 1.0 222 1.0 223 1.0 110 111 224 1.0 225 1.0 226 1.0 112 113 227 1.0 228 1.0 229 1.0 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 0.05 |
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