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funk223

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 1380
散金: 19
帖子: 211
在线: 28.7小时
虫号: 313537
注册: 2007-02-24
专业: 高分子合成化学

[求助] 请教高斯运行出错原因，谢谢！已有3人参与

linux下运行高斯出错，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

输入文件：
%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
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