CCL:G: Failure calculation of electronic density by G98
- From: Fu-Ming Ying <fmying[]gmail.com>
- Subject: CCL:G: Failure calculation of electronic density by
G98
- Date: Thu, 06 Nov 2008 09:20:59 +0100
Sent to CCL by: Fu-Ming Ying [fmying[A]gmail.com]
I think the most probable reason is the disk space one.
Try to increase maxdisk or check if there is some disk space available
in your disk when your job is exited.
What's more, the total scratch space should not be more than 16GB for
32-bit Gaussian.
在 2008-11-05三的 17:16 +0100，Jean-Christophe Poully
poully*o*galilee.univ-paris13.fr写道：
> Sent to CCL by: Jean-Christophe Poully [poully]=[galilee.univ-paris13.fr]
>
> Dear Dr Dong,
>
> I noticed that Gaussian outputs ending by
> "writwa" indicate a lack of memory. You should
> try to increase %mem and maxdisk it if you have the possibility to do it!
>
> Regards,
>
> JC Poully
>
>
> At 04:04 01/11/2008, you wrote:
>
> >Sent to CCL by: "Yi-wen Dong" [typ2469-*-163.com]
> >Dear sir,
> >My G98 calculation for a quite large molecule
> >failed many times. Any comments are highly appreciated. Thank you.
> >
> >
> >Best wishes
> >
> >Dr. Yi-wen Dong
> >
> >
> >The first and the last lines of output as follows:
> >
> > Entering Link 1 = e:\programs\g98\l1.exe PID= 5300.
> >
> > Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.
> > All Rights Reserved.
> >
> > This is part of the Gaussian(R) 98 program. It is based on
> > the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),
> > the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),
> > the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),
> > the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),
> > the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon
> > University), and the Gaussian 82(TM) system (copyright 1983
> > Carnegie Mellon University). Gaussian is a federally registered
> > trademark of Gaussian, Inc.
> >
> > This software contains proprietary and confidential information,
> > including trade secrets, belonging to Gaussian, Inc.
> >
> > This software is provided under written license and may be
> > used, copied, transmitted, or stored only in accord with that
> > written license.
> >
> > The following legend is applicable only to US Government
> > contracts under DFARS:
> >
> > RESTRICTED RIGHTS LEGEND
> >
> > Use, duplication or disclosure by the US Government is subject
> > to restrictions as set forth in subparagraph (c)(1)(ii) of the
> > Rights in Technical Data and Computer Software clause at DFARS
> > 252.227-7013.
> >
> > Gaussian, Inc.
> > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
> >
> > The following legend is applicable only to US Government
> > contracts under FAR:
> >
> > RESTRICTED RIGHTS LEGEND
> >
> > Use, reproduction and disclosure by the US Government is subject
> > to restrictions as set forth in subparagraph (c) of the
> > Commercial Computer Software - Restricted Rights clause at FAR
> > 52.227-19.
> >
> > Gaussian, Inc.
> > Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
> >
> >
> > ---------------------------------------------------------------
> > Warning -- This program may not be used in any manner that
> > competes with the business of Gaussian, Inc. or will provide
> > assistance to any competitor of Gaussian, Inc. The licensee
> > of this program is prohibited from giving any competitor of
> > Gaussian, Inc. access to this program. By using this program,
> > the user acknowledges that Gaussian, Inc. is engaged in the
> > business of creating and licensing software in the field of
> > computational chemistry and represents and warrants to the
> > licensee that it is not a competitor of Gaussian, Inc. and that
> > it will not use this program in any manner prohibited above.
> > ---------------------------------------------------------------
> >
> >
> > Cite this work as:
> > Gaussian 98, Revision A.9,
> > M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
> > M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,
> > R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,
> > A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,
> > V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,
> > S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,
> > K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,
> > J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul,
> > B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi,
> > R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
> > C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
> > B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez,
> > M. Head-Gordon, E. S. Replogle, and J. A. Pople,
> > Gaussian, Inc., Pittsburgh PA, 1998.
> >
> > *********************************************
> > Gaussian 98: x86-Win32-G98RevA.9 19-Apr-2000
> > 31-Oct-2008
> > *********************************************
> > %rwf=a 245mw b 245mw c 245mw d 245mw
> > %e 245mw f 245mw g 245mw h 245mw
> > %Nosave
> > %chk=Zn5_NO_d
> > %mem=600mb
> > Default route: MaxDisk=2000MB
> >
----------------------------------------------------------------------
> > #p b3lyp/gen pseudo=read cube=density scf=direct pop=full
maxdisk=1960
> > mw Test
> >
----------------------------------------------------------------------
> > 1/38=1/1;
> > 2/17=6,18=5,40=1/2;
> > 3/5=7,11=2,16=1,17=8,25=1,30=1/1,2,3;
> > 4/11=1/1;
> > 5/5=2,32=1,38=4,42=-5/2;
> > 6/7=3,28=1/1,4;
> > 99/5=1,9=1/99;
> > Leave Link 1 at Fri Oct 31 21:27:37 2008,
> > MaxMem= 78643200 cpu: 0.0
> > (Enter e:\programs\g98\l101.exe)
> > -----------------------
> > O,N-bridge Zn5 oligomer
> > -----------------------
> > Symbolic Z-matrix:
> > Charge = 0 Multiplicity = 1
> > Zn
> > O 1 R2
> > O 1 R3 2 A3
> > N 1 R4 2 A4 3 D4 0
> > N 1 R5 2 A5 3 D5 0
> > C 2 R6 1 A6 3 D6 0
> > C 3 R7 1 A7 2 D7 0
> > C 4 R8 1 A8 2 D8 0
> > C 4 R9 1 A9 8 D9 0
> > C 5 R10 1 A10 2 D10 0
> > C 5 R11 1 A11 10 D11 0
> > N 8 R12 4 A12 1 D12 0
> > C 6 R13 2 A13 1 D13 0
> > C 6 R14 2 A14 13 D14 0
> > C 7 R15 3 A15 1 D15 0
> > C 7 R16 3 A16 15 D16 0
> > C 9 R17 4 A17 1 D17 0
> > C 9 R18 4 A18 17 D18 0
> > N 10 R19 5 A19 1 D19 0
> > C 10 R20 5 A20 19 D20 0
> > C 11 R21 5 A21 1 D21 0
> > C 11 R22 5 A22 21 D22 0
> > H 7 R23 3 A23 15 D23 0
> > C 13 R24 6 A24 2 D24 0
> > C 14 R25 6 A25 2 D25 0
> > C 14 R26 6 A26 25 D26 0
> > C 15 R27 7 A27 3 D27 0
> > C 16 R28 7 A28 3 D28 0
> > C 17 R29 9 A29 4 D29 0
> > C 18 R30 9 A30 4 D30 0
> > C 12 R31 8 A31 4 D31 0
> > C 20 R32 10 A32 5 D32 0
> > C 20 R33 10 A33 32 D33 0
> > C 21 R34 11 A34 5 D34 0
> > C 22 R35 11 A35 5 D35 0
> > C 19 R36 10 A36 5 D36 0
> > H 13 R37 6 A37 24 D37 0
> > H 15 R38 7 A38 27 D38 0
> > H 17 R39 9 A39 29 D39 0
> > H 21 R40 11 A40 34 D40 0
> > N 26 R41 14 A41 6 D41 0
> > N 26 R42 14 A42 41 D42 0
> > C 24 R43 13 A43 6 D43 0
> > C 27 R44 15 A44 7 D44 0
> > C 29 R45 17 A45 9 D45 0
> > C 31 R46 12 A46 8 D46 0
> > O 32 R47 20 A47 10 D47 0
> > C 32 R48 20 A48 47 D48 0
> > C 33 R49 20 A49 10 D49 0
> > C 34 R50 21 A50 11 D50 0
> > C 36 R51 19 A51 10 D51 0
> > H 24 R52 13 A52 43 D52 0
> > H 25 R53 14 A53 6 D53 0
> > H 27 R54 15 A54 44 D54 0
> > H 28 R55 16 A55 7 D55 0
> > H 29 R56 17 A56 45 D56 0
> > H 30 R57 18 A57 9 D57 0
> > H 31 R58 12 A58 46 D58 0
> > H 31 R59 12 A59 46 D59 0
> > H 33 R60 20 A60 49 D60 0
> > H 34 R61 21 A61 50 D61 0
> > H 35 R62 22 A62 11 D62 0
> > H 36 R63 19 A63 51 D63 0
> > H 36 R64 19 A64 51 D64 0
> > C 41 R65 26 A65 14 D65 0
> > C 42 R66 26 A66 14 D66 0
> > C 42 R67 26 A67 66 D67 0
> > C 46 R68 31 A68 12 D68 0
> > Zn 41 R69 26 A69 65 D69 0
> > C 48 R70 32 A70 20 D70 0
> > C 51 R71 36 A71 19 D71 0
> > H 43 R72 24 A72 13 D72 0
> > H 44 R73 27 A73 15 D73 0
> > H 45 R74 29 A74 17 D74 0
> > H 46 R75 31 A75 68 D75 0
> > H 46 R76 31 A76 68 D76 0
> > H 48 R77 32 A77 70 D77 0
> > H 49 R78 33 A78 20 D78 0
> > H 50 R79 34 A79 21 D79 0
> > H 51 R80 36 A80 71 D80 0
> > H 51 R81 36 A81 71 D81 0
> > H 62 R82 35 A82 22 D82 0
> > C 65 R83 41 A83 26 D83 0
> > C 66 R84 42 A84 26 D84 0
> > C 67 R85 42 A85 26 D85 0
> > C 68 R86 46 A86 31 D86 0
> > O 69 R87 41 A87 26 D87 0
> > N 69 R88 41 A88 87 D88 0
> > C 71 R89 51 A89 36 D89 0
> > H 67 R90 42 A90 85 D90 0
> > H 67 R91 42 A91 85 D91 0
> > H 68 R92 46 A92 86 D92 0
> > H 68 R93 46 A93 86 D93 0
> > H 70 R94 48 A94 32 D94 0
> > H 71 R95 51 A95 89 D95 0
> > H 71 R96 51 A96 89 D96 0
> > C 83 R97 65 A97 41 D97 0
> > C 84 R98 66 A98 42 D98 0
> > C 85 R99 67 A99 42 D99 0
> > C 87 R100 69 A100 41 D100 0
> > C 88 R101 69 A101 41 D101 0
> > C 88 R102 69 A102 101 D102 0
> > H 83 R103 65 A103 97 D103 0
> > H 84 R104 66 A104 98 D104 0
> > H 85 R105 67 A105 99 D105 0
> > H 85 R106 67 A106 99 D106 0
> > H 86 R107 68 A107 46 D107 0
> > H 86 R108 68 A108 107 D108 0
> > H 86 R109 68 A109 107 D109 0
> > H 89 R110 71 A110 51 D110 0
> > H 89 R111 71 A111 110 D111 0
> > H 89 R112 71 A112 110 D112 0
> > C 99 R113 85 A113 67 D113 0
> > C 100 R114 87 A114 69 D114 0
> > C 101 R115 88 A115 69 D115 0
> > C 101 R116 88 A116 115 D116 0
> > C 102 R117 88 A117 69 D117 0
> > N 102 R118 88 A118 117 D118 0
> > C 100 R119 87 A119 114 D119 0
> > H 97 R120 83 A120 65 D120 0
> > H 98 R121 84 A121 66 D121 0
> > H 99 R122 85 A122 113 D122 0
> > H 99 R123 85 A123 113 D123 0
> > C 114 R124 100 A124 87 D124 0
> > C 119 R125 100 A125 87 D125 0
> > C 115 R126 101 A126 88 D126 0
> > C 116 R127 101 A127 88 D127 0
> > C 117 R128 102 A128 88 D128 0
> > C 117 R129 102 A129 128 D129 0
> > C 119 R130 100 A130 125 D130 0
> > C 118 R131 102 A131 88 D131 0
> > H 113 R132 99 A132 85 D132 0
> > H 113 R133 99 A133 132 D133 0
> > H 113 R134 99 A134 132 D134 0
> > H 114 R135 100 A135 124 D135 0
> > H 115 R136 101 A136 126 D136 0
> > C 124 R137 114 A137 100 D137 0
> > C 126 R138 115 A138 101 D138 0
> > O 128 R139 117 A139 102 D139 0
> > N 130 R140 119 A140 100 D140 0
> > N 130 R141 119 A141 140 D141 0
> > C 128 R142 117 A142 139 D142 0
> > C 129 R143 117 A143 102 D143 0
> > C 131 R144 118 A144 102 D144 0
> > H 124 R145 114 A145 137 D145 0
> > H 125 R146 119 A146 100 D146 0
> > H 126 R147 115 A147 138 D147 0
> > H 127 R148 116 A148 101 D148 0
> > H 129 R149 117 A149 143 D149 0
> > H 131 R150 118 A150 144 D150 0
> > H 131 R151 118 A151 144 D151 0
> > Zn 139 R152 128 A152 117 D152 0
> > C 142 R153 128 A153 117 D153 0
> > C 140 R154 130 A154 119 D154 0
> > C 141 R155 130 A155 119 D155 0
> > C 141 R156 130 A156 155 D156 0
> > C 144 R157 131 A157 118 D157 0
> > H 137 R158 124 A158 114 D158 0
> > H 138 R159 126 A159 115 D159 0
> > H 142 R160 128 A160 153 D160 0
> > H 143 R161 129 A161 117 D161 0
> > H 144 R162 131 A162 157 D162 0
> > H 144 R163 131 A163 157 D163 0
> > O 152 R164 139 A164 128 D164 0
> > C 154 R165 140 A165 130 D165 0
> > C 155 R166 141 A166 130 D166 0
> > C 156 R167 141 A167 130 D167 0
> > N 152 R168 139 A168 164 D168 0
> > C 157 R169 144 A169 131 D169 0
> > H 153 R170 142 A170 128 D170 0
> > H 156 R171 141 A171 167 D171 0
> > H 156 R172 141 A172 167 D172 0
> > H 157 R173 144 A173 169 D173 0
> > H 157 R174 144 A174 169 D174 0
> > C 164 R175 152 A175 139 D175 0
> > C 165 R176 154 A176 140 D176 0
> > C 166 R177 155 A177 141 D177 0
> > C 167 R178 156 A178 141 D178 0
> > C 168 R179 152 A179 139 D179 0
> > C 168 R180 152 A180 179 D180 0
> > H 165 R181 154 A181 176 D181 0
> > H 166 R182 155 A182 177 D182 0
> > H 167 R183 156 A183 178 D183 0
> > H 167 R184 156 A184 178 D184 0
> > H 169 R185 157 A185 144 D185 0
> > H 169 R186 157 A186 185 D186 0
> > H 169 R187 157 A187 185 D187 0
> > C 175 R188 164 A188 152 D188 0
> > C 175 R189 164 A189 188 D189 0
> > C 178 R190 167 A190 156 D190 0
> > N 179 R191 168 A191 152 D191 0
> > C 179 R192 168 A192 191 D192 0
> > C 180 R193 168 A193 152 D193 0
> > C 180 R194 168 A194 193 D194 0
> > H 176 R195 165 A195 154 D195 0
> > H 177 R196 166 A196 155 D196 0
> > H 178 R197 167 A197 190 D197 0
> > H 178 R198 167 A198 190 D198 0
> > C 188 R199 175 A199 164 D199 0
> > C 189 R200 175 A200 164 D200 0
> > C 189 R201 175 A201 200 D201 0
> > C 192 R202 179 A202 168 D202 0
> > C 192 R203 179 A203 202 D203 0
> > C 193 R204 180 A204 168 D204 0
> > C 194 R205 180 A205 168 D205 0
> > C 191 R206 179 A206 168 D206 0
> > H 188 R207 175 A207 199 D207 0
> > H 190 R208 178 A208 167 D208 0
> > H 190 R209 178 A209 208 D209 0
> > H 190 R210 178 A210 208 D210 0
> > H 193 R211 180 A211 204 D211 0
> > N 201 R212 189 A212 175 D212 0
> > N 201 R213 189 A213 212 D213 0
> > C 199 R214 188 A214 175 D214 0
> > O 202 R215 192 A215 179 D215 0
> > C 202 R216 192 A216 215 D216 0
> > C 203 R217 192 A217 179 D217 0
> > C 204 R218 193 A218 180 D218 0
> > C 206 R219 191 A219 179 D219 0
> > H 199 R220 188 A220 214 D220 0
> > H 200 R221 189 A221 175 D221 0
> > H 203 R222 192 A222 217 D222 0
> > H 204 R223 193 A223 218 D223 0
> > H 205 R224 194 A224 180 D224 0
> > H 206 R225 191 A225 219 D225 0
> > H 206 R226 191 A226 219 D226 0
> > C 212 R227 201 A227 189 D227 0
> > C 213 R228 201 A228 189 D228 0
> > C 213 R229 201 A229 228 D229 0
> > Zn 212 R230 201 A230 227 D230 0
> > C 216 R231 202 A231 192 D231 0
> > C 219 R232 206 A232 191 D232 0
> > H 214 R233 199 A233 188 D233 0
> > H 216 R234 202 A234 231 D234 0
> > H 217 R235 203 A235 192 D235 0
> > H 218 R236 204 A236 193 D236 0
> > H 219 R237 206 A237 232 D237 0
> > H 219 R238 206 A238 232 D238 0
> > C 227 R239 212 A239 201 D239 0
> > C 228 R240 213 A240 201 D240 0
> > C 229 R241 213 A241 201 D241 0
> > O 230 R242 212 A242 201 D242 0
> > N 230 R243 212 A243 242 D243 0
> > C 232 R244 219 A244 206 D244 0
> > H 229 R245 213 A245 241 D245 0
> > H 229 R246 213 A246 241 D246 0
> > H 231 R247 216 A247 202 D247 0
> > H 232 R248 219 A248 244 D248 0
> > H 232 R249 219 A249 244 D249 0
> > H 237 R250 219 A250 206 D250 0
> > C 239 R251 227 A251 212 D251 0
> > C 240 R252 228 A252 213 D252 0
> > C 241 R253 229 A253 213 D253 0
> > C 242 R254 230 A254 212 D254 0
> > C 243 R255 230 A255 212 D255 0
> > C 243 R256 230 A256 255 D256 0
> > H 239 R257 227 A257 251 D257 0
> > H 240 R258 228 A258 252 D258 0
> > H 241 R259 229 A259 253 D259 0
> > H 241 R260 229 A260 253 D260 0
> > H 244 R261 232 A261 219 D261 0
> > H 244 R262 232 A262 261 D262 0
> > H 244 R263 232 A263 261 D263 0
> > C 253 R264 241 A264 229 D264 0
> > C 254 R265 242 A265 230 D265 0
> > C 255 R266 243 A266 230 D266 0
> > C 255 R267 243 A267 266 D267 0
> > C 256 R268 243 A268 230 D268 0
> > N 256 R269 243 A269 268 D269 0
> > C 254 R270 242 A270 265 D270 0
> > H 251 R271 239 A271 227 D271 0
> > H 252 R272 240 A272 228 D272 0
> > H 253 R273 241 A273 264 D273 0
> > H 253 R274 241 A274 264 D274 0
> > C 265 R275 254 A275 242 D275 0
> > C 270 R276 254 A276 242 D276 0
> > C 266 R277 255 A277 243 D277 0
> > C 267 R278 255 A278 243 D278 0
> > C 268 R279 256 A279 243 D279 0
> > C 268 R280 256 A280 279 D280 0
> > C 270 R281 254 A281 276 D281 0
> > C 269 R282 256 A282 243 D282 0
> > H 264 R283 253 A283 241 D283 0
> > H 264 R284 253 A284 283 D284 0
> > H 264 R285 253 A285 283 D285 0
> > H 265 R286 254 A286 275 D286 0
> > H 266 R287 255 A287 277 D287 0
> > C 275 R288 265 A288 254 D288 0
> > C 277 R289 266 A289 255 D289 0
> > O 279 R290 268 A290 256 D290 0
> > N 281 R291 270 A291 254 D291 0
> > N 281 R292 270 A292 291 D292 0
> > C 279 R293 268 A293 290 D293 0
> > C 280 R294 268 A294 256 D294 0
> > C 282 R295 269 A295 256 D295 0
> > H 275 R296 265 A296 288 D296 0
> > H 276 R297 270 A297 254 D297 0
> > H 277 R298 266 A298 289 D298 0
> > H 278 R299 267 A299 255 D299 0
> > H 280 R300 268 A300 294 D300 0
> > H 282 R301 269 A301 295 D301 0
> > H 282 R302 269 A302 295 D302 0
> > Zn 290 R303 279 A303 268 D303 0
> > C 293 R304 279 A304 268 D304 0
> > C 291 R305 281 A305 270 D305 0
> > C 292 R306 281 A306 270 D306 0
> > C 292 R307 281 A307 306 D307 0
> > C 295 R308 282 A308 269 D308 0
> > H 288 R309 275 A309 265 D309 0
> > H 289 R310 277 A310 266 D310 0
> > H 293 R311 279 A311 304 D311 0
> > H 294 R312 280 A312 268 D312 0
> > H 295 R313 282 A313 308 D313 0
> > H 295 R314 282 A314 308 D314 0
> > O 303 R315 290 A315 279 D315 0
> > C 305 R316 291 A316 281 D316 0
> > C 306 R317 292 A317 281 D317 0
> > C 307 R318 292 A318 281 D318 0
> > N 303 R319 290 A319 315 D319 0
> > C 308 R320 295 A320 282 D320 0
> > H 304 R321 293 A321 279 D321 0
> > H 307 R322 292 A322 318 D322 0
> > H 307 R323 292 A323 318 D323 0
> > H 308 R324 295 A324 320 D324 0
> > H 308 R325 295 A325 320 D325 0
> > C 315 R326 303 A326 290 D326 0
> > C 316 R327 305 A327 291 D327 0
> > C 317 R328 306 A328 292 D328 0
> > C 318 R329 307 A329 292 D329 0
> > C 319 R330 303 A330 290 D330 0
> > C 319 R331 303 A331 330 D331 0
> > H 316 R332 305 A332 327 D332 0
> > H 317 R333 306 A333 328 D333 0
> > H 318 R334 307 A334 329 D334 0
> > H 318 R335 307 A335 329 D335 0
> > H 320 R336 308 A336 295 D336 0
> > H 320 R337 308 A337 336 D337 0
> > H 320 R338 308 A338 336 D338 0
> > H 315 R339 303 A339 326 D339 0
> > C 326 R340 315 A340 303 D340 0
> > C 326 R341 315 A341 340 D341 0
> > C 329 R342 318 A342 307 D342 0
> > N 330 R343 319 A343 303 D343 0
> > C 331 R344 319 A344 303 D344 0
> > C 331 R345 319 A345 344 D345 0
> > H 327 R346 316 A346 305 D346 0
> > H 328 R347 317 A347 306 D347 0
> > H 329 R348 318 A348 342 D348 0
> > H 329 R349 318 A349 342 D349 0
> > C 340 R350 326 A350 315 D350 0
> > C 341 R351 326 A351 315 D351 0
> > C 344 R352 331 A352 319 D352 0
> > C 345 R353 331 A353 319 D353 0
> > C 343 R354 330 A354 319 D354 0
> > H 340 R355 326 A355 350 D355 0
> > H 342 R356 329 A356 318 D356 0
> > H 342 R357 329 A357 356 D357 0
> > H 342 R358 329 A358 356 D358 0
> > H 344 R359 331 A359 352 D359 0
> > C 350 R360 340 A360 326 D360 0
> > C 352 R361 344 A361 331 D361 0
> > C 354 R362 343 A362 330 D362 0
> > H 350 R363 340 A363 360 D363 0
> > H 351 R364 341 A364 326 D364 0
> > H 352 R365 344 A365 361 D365 0
> > H 353 R366 345 A366 331 D366 0
> > H 354 R367 343 A367 362 D367 0
> > H 354 R368 343 A368 362 D368 0
> > C 362 R369 354 A369 343 D369 0
> > H 360 R370 350 A370 340 D370 0
> > H 361 R371 352 A371 344 D371 0
> > H 362 R372 354 A372 369 D372 0
> > H 362 R373 354 A373 369 D373 0
> > C 369 R374 362 A374 354 D374 0
> > H 369 R375 362 A375 374 D375 0
> > H 369 R376 362 A376 374 D376 0
> > H 374 R377 369 A377 362 D377 0
> > H 374 R378 369 A378 377 D378 0
> > H 374 R379 369 A379 377 D379 0
> > Variables:
> > R2 1.95313
> > R3 1.9501
> > R4 2.01509
> > R5 2.01339
> > R6 1.31672
> > R7 1.31509
> > R8 1.33483
> > R9 1.3954
> > R10 1.33357
> > R11 1.39835
> > R12 1.35765
> > R13 1.41688
> > R14 1.41438
> > R15 1.40624
> > R16 1.41689
> > R17 1.39422
> > R18 1.38664
> > R19 1.3637
> > R20 1.47355
> > R21 1.39411
> > R22 1.39485
> > R23 2.51178
> > R24 1.37638
> > R25 1.39819
> > R26 1.47402
> > R27 1.38088
> > R28 1.38968
> > R29 1.37727
> > R30 1.39241
> > R31 1.46712
> > R32 1.41467
> > R33 1.39845
> > R34 1.3714
> > R35 1.38622
> > R36 1.4635
> > R37 0.92902
> > R38 0.93001
> > R39 0.93006
> > R40 0.92993
> > R41 1.33239
> > R42 1.36486
> > R43 1.37486
> > R44 1.38253
> > R45 1.39886
> > R46 1.51164
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> > R56 0.93086
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> > R61 0.93102
> > R62 0.92935
> > R63 0.96977
> > R64 0.96941
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> > R73 0.93026
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> > R76 0.97031
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> > R81 0.9692
> > R82 25.31584
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> > R88 2.01592
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> > R91 0.96937
> > R92 0.96975
> > R93 0.96999
> > R94 0.92986
> > R95 0.96944
> > R96 0.9696
> > R97 1.3708
> > R98 1.37547
> > R99 1.48134
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> > R101 1.39582
> > R102 1.33457
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> > R104 0.93077
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> > R109 0.96047
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> > R182 0.93158
> > R183 0.96923
> > R184 0.97031
> > R185 0.96001
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> > R191 1.36475
> > R192 1.47401
> > R193 1.39467
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> > R250 18.45908
> > R251 1.3702
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> > R262 0.96053
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> > A3 111.38578
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> > A6 120.85582
> > A7 121.52231
> > A8 123.2937
> > A9 125.67211
> > A10 122.49189
> > A11 126.57003
> > A12 111.67163
> > A13 122.61169
> > A14 120.98942
> > A15 123.40723
> > A16 120.19002
> > A17 130.06841
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> > A19 111.62665
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> > A21 130.25025
> > A22 108.77594
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> > A25 120.36411
> > A26 121.69858
> > A27 121.74676
> > A28 120.90856
> > A29 116.97233
> > A30 122.65481
> > A31 128.03071
> > A32 121.68304
> > A33 117.85918
> > A34 116.89842
> > A35 121.90893
> > A36 125.73434
> > A37 119.18437
> > A38 119.06197
> > A39 121.56351
> > A40 121.58213
> > A41 122.78108
> > A42 125.45002
> > A43 121.08045
> > A44 121.11327
> > A45 121.59177
> > A46 112.55422
> > A47 120.9355
> > A48 116.40846
> > A49 121.45912
> > A50 121.85432
> > A51 111.99499
> > A52 119.42692
> > A53 119.29742
> > A54 119.42665
> > A55 119.26748
> > A56 119.22291
> > A57 122.08937
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> > A59 109.07886
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> > A61 119.02775
> > A62 121.73678
> > A63 109.11786
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> > A65 106.27286
> > A66 107.24334
> > A67 125.71346
> > A68 111.46106
> > A69 122.46025
> > A70 121.70583
> > A71 114.48865
> > A72 120.53145
> > A73 120.79023
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> > A79 119.10767
> > A80 108.6222
> > A81 108.69488
> > A82 131.94562
> > A83 130.27077
> > A84 132.03139
> > A85 111.9989
> > A86 113.05698
> > A87 110.07556
> > A88 120.52818
> > A89 113.32538
> > A90 109.19854
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> > A98 116.66941
> > A99 114.4825
> > A100 121.55114
> > A101 125.63617
> > A102 123.25245
> > A103 121.57282
> > A104 121.69793
> > A105 108.67461
> > A106 108.57949
> > A107 109.43069
> > A108 109.49867
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> > A110 109.41777
> > A111 109.44329
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> > A113 113.27851
> > A114 123.39251
> > A115 130.10668
> > A116 109.09574
> > A117 123.21812
> > A118 111.66979
> > A119 120.14983
> > A120 119.06691
> > A121 119.12665
> > A122 108.78336
> > A123 108.93781
> > A124 121.80229
> > A125 120.88558
> > A126 116.99541
> > A127 122.47314
> > A128 120.73056
> > A129 118.17318
> > A130 120.75846
> > A131 128.04677
> > A132 109.42519
> > A133 109.42523
> > A134 109.60971
> > A135 119.20052
> > A136 121.47495
> > A137 121.04164
> > A138 121.58126
> > A139 120.2271
> > A140 123.23736
> > A141 125.03233
> > A142 116.37871
> > A143 121.29731
> > A144 112.53221
> > A145 119.60062
> > A146 119.41703
> > A147 119.22291
> > A148 122.00264
> > A149 119.35369
> > A150 109.12574
> > A151 109.1121
> > A152 121.54916
> > A153 121.783
> > A154 105.96124
> > A155 107.22538
> > A156 128.12849
> > A157 111.43257
> > A158 120.83624
> > A159 118.93837
> > A160 119.04961
> > A161 120.75937
> > A162 109.42523
> > A163 109.32183
> > A164 111.38578
> > A165 130.13469
> > A166 131.48461
> > A167 112.58875
> > A168 110.02632
> > A169 113.12562
> > A170 119.47234
> > A171 109.0828
> > A172 109.08982
> > A173 108.9884
> > A174 108.94686
> > A175 120.79792
> > A176 117.00237
> > A177 116.06731
> > A178 111.38578
> > A179 122.45673
> > A180 126.58842
> > A181 121.50132
> > A182 121.99412
> > A183 109.26783
> > A184 109.29144
> > A185 109.46333
> > A186 109.38879
> > A187 109.47792
> > A188 122.77098
> > A189 120.92094
> > A190 113.04731
> > A191 111.68635
> > A192 122.83595
> > A193 130.29374
> > A194 108.75475
> > A195 119.20509
> > A196 118.90197
> > A197 108.88686
> > A198 108.98104
> > A199 121.79618
> > A200 120.36605
> > A201 121.69752
> > A202 121.74612
> > A203 117.75858
> > A204 116.97879
> > A205 121.85574
> > A206 125.84154
> > A207 119.08311
> > A208 109.4033
> > A209 109.51061
> > A210 109.4759
> > A211 121.52432
> > A212 122.7811
> > A213 125.42475
> > A214 121.1336
> > A215 120.91713
> > A216 116.34036
> > A217 121.46226
> > A218 121.83129
> > A219 112.05634
> > A220 119.30366
> > A221 119.29742
> > A222 119.31115
> > A223 119.1673
> > A224 121.64401
> > A225 109.13513
> > A226 109.20637
> > A227 106.33293
> > A228 107.21994
> > A229 125.77775
> > A230 122.49369
> > A231 121.80647
> > A232 114.52268
> > A233 120.49376
> > A234 119.04882
> > A235 120.62641
> > A236 119.25767
> > A237 108.68827
> > A238 108.60918
> > A239 130.38429
> > A240 132.04516
> > A241 111.98924
> > A242 110.10189
> > A243 120.53658
> > A244 113.36436
> > A245 109.23682
> > A246 109.22001
> > A247 119.38695
> > A248 108.91658
> > A249 108.8474
> > A250 116.80203
> > A251 116.92263
> > A252 116.68271
> > A253 114.45986
> > A254 121.57364
> > A255 125.60753
> > A256 123.29333
> > A257 121.45774
> > A258 121.6846
> > A259 108.71789
> > A260 108.58093
> > A261 109.53069
> > A262 109.48113
> > A263 109.4127
> > A264 113.25803
> > A265 123.36756
> > A266 130.14391
> > A267 109.06989
> > A268 123.21518
> > A269 111.72815
> > A270 120.20768
> > A271 119.06861
> > A272 119.07224
> > A273 108.83765
> > A274 108.95262
> > A275 121.73054
> > A276 120.89423
> > A277 116.99541
> > A278 122.51013
> > A279 120.71929
> > A280 118.22215
> > A281 120.73512
> > A282 128.09081
> > A283 109.44796
> > A284 109.48406
> > A285 109.55654
> > A286 119.20681
> > A287 121.44162
> > A288 121.1019
> > A289 121.55917
> > A290 120.187
> > A291 123.21768
> > A292 125.05497
> > A293 116.40262
> > A294 121.29463
> > A295 112.52813
> > A296 119.47525
> > A297 119.31616
> > A298 119.24873
> > A299 121.9963
> > A300 119.3087
> > A301 109.10125
> > A302 109.03226
> > A303 121.52231
> > A304 121.74676
> > A305 105.97773
> > A306 107.25135
> > A307 128.11229
> > A308 111.33695
> > A309 120.73998
> > A310 118.97446
> > A311 119.06818
> > A312 120.67059
> > A313 109.36751
> > A314 109.32634
> > A315 111.39965
> > A316 130.15172
> > A317 131.46061
> > A318 112.57147
> > A319 110.06575
> > A320 113.04731
> > A321 119.38282
> > A322 109.11663
> > A323 109.06363
> > A324 108.88686
> > A325 109.02304
> > A326 120.7745
> > A327 117.00237
> > A328 115.96595
> > A329 111.44693
> > A330 122.4847
> > A331 126.50277
> > A332 121.45094
> > A333 122.04224
> > A334 109.33006
> > A335 109.38321
> > A336 109.46153
> > A337 109.47477
> > A338 109.55661
> > A339 163.2481
> > A340 122.68369
> > A341 120.95278
> > A342 113.09826
> > A343 111.59175
> > A344 130.35673
> > A345 108.72066
> > A346 119.24009
> > A347 118.88181
> > A348 108.937
> > A349 108.91192
> > A350 121.79112
> > A351 120.39682
> > A352 116.94975
> > A353 121.88624
> > A354 125.73723
> > A355 119.14329
> > A356 109.48119
> > A357 109.49912
> > A358 109.4439
> > A359 121.52161
> > A360 121.04994
> > A361 121.87489
> > A362 111.9794
> > A363 119.45982
> > A364 119.32644
> > A365 119.05048
> > A366 121.68104
> > A367 109.11907
> > A368 109.20487
> > A369 114.46626
> > A370 120.48491
> > A371 119.18269
> > A372 108.71419
> > A373 108.61868
> > A374 113.27514
> > A375 108.90789
> > A376 108.88943
> > A377 109.38224
> > A378 109.49055
> > A379 109.41549
> > D4 -112.92455
> > D5 117.80348
> > D6 -63.76603
> > D7 -60.2727
> > D8 161.80278
> > D9 -151.0349
> > D10 39.77347
> > D11 -152.22306
> > D12 -155.5088
> > D13 17.43311
> > D14 -178.91308
> > D15 14.00967
> > D16 -179.29108
> > D17 -24.01145
> > D18 178.46371
> > D19 -157.28542
> > D20 -175.86489
> > D21 -24.94068
> > D22 -179.5215
> > D23 -177.63327
> > D24 -176.94459
> > D25 176.96884
> > D26 -175.79175
> > D27 -178.02021
> > D28 178.52818
> > D29 177.26445
> > D30 -177.66056
> > D31 -173.35634
> > D32 -128.0914
> > D33 175.82569
> > D34 -179.97373
> > D35 -179.60383
> > D36 -168.69617
> > D37 179.89772
> > D38 -179.98661
> > D39 -179.96062
> > D40 -179.927
> > D41 128.1186
> > D42 175.29904
> > D43 -0.99461
> > D44 -1.53985
> > D45 0.78607
> > D46 99.15458
> > D47 -1.22842
> > D48 179.03837
> > D49 -176.99392
> > D50 -0.04751
> > D51 73.84225
> > D52 179.9305
> > D53 -179.01053
> > D54 179.91225
> > D55 -179.5601
> > D56 179.99856
> > D57 179.56063
> > D58 121.20493
> > D59 -121.21017
> > D60 -179.92021
> > D61 179.92072
> > D62 179.54116
> > D63 -121.1142
> > D64 121.11684
> > D65 176.13291
> > D66 -176.41233
> > D67 169.34772
> > D68 166.73486
> > D69 157.04368
> > D70 -2.0757
> > D71 -174.87781
> > D72 179.87738
> > D73 -178.88868
> > D74 179.66237
> > D75 121.05403
> > D76 -120.95445
> > D77 -179.92328
> > D78 -179.99854
> > D79 -179.73022
> > D80 121.51776
> > D81 -121.7834
> > D82 -26.85034
> > D83 -179.21484
> > D84 -179.5602
> > D85 -73.80018
> > D86 -72.59289
> > D87 -158.52461
> > D88 -119.20751
> > D89 169.98533
> > D90 121.10612
> > D91 -121.08011
> > D92 -121.31165
> > D93 121.22391
> > D94 -178.96732
> > D95 -121.37089
> > D96 121.3197
> > D97 179.91204
> > D98 -179.07774
> > D99 175.06117
> > D100 173.6039
> > D101 -129.59964
> > D102 -150.93368
> > D103 -179.95299
> > D104 179.94809
> > D105 -121.69953
> > D106 121.5044
> > D107 179.99513
> > D108 119.94659
> > D109 -120.01399
> > D110 179.93497
> > D111 -120.02184
> > D112 120.0213
> > D113 -169.99024
> > D114 -13.98539
> > D115 24.15045
> > D116 -178.58921
> > D117 -25.11003
> > D118 -179.39958
> > D119 179.26164
> > D120 -179.83885
> > D121 -179.91155
> > D122 121.28159
> > D123 -121.54113
> > D124 178.00448
> > D125 -178.52661
> > D126 -177.34503
> > D127 177.76331
> > D128 121.30003
> > D129 -175.38097
> > D130 175.19645
> > D131 173.3365
> > D132 -179.98529
> > D133 119.86
> > D134 -120.10922
> > D135 179.93109
> > D136 179.89726
> > D137 1.59237
> > D138 -0.78463
> > D139 3.34216
> > D140 -121.30794
> > D141 -179.28126
> > D142 -179.42724
> > D143 175.82542
> > D144 -99.12522
> > D145 179.98193
> > D146 179.44732
> > D147 179.96187
> > D148 -179.48616
> > D149 -179.93337
> > D150 -121.23812
> > D151 121.08323
> > D152 -165.30039
> > D153 1.40031
> > D154 -179.03205
> > D155 179.50764
> > D156 -173.44362
> > D157 -166.69864
> > D158 178.91338
> > D159 -179.60672
> > D160 179.86954
> > D161 179.37013
> > D162 -121.11093
> > D163 120.87938
> > D164 -60.30861
> > D165 -179.06297
> > D166 177.79259
> > D167 99.1227
> > D168 -113.31102
> > D169 72.52437
> > D170 178.38884
> > D171 121.27686
> > D172 -121.22917
> > D173 121.38911
> > D174 -121.27024
> > D175 -63.7115
> > D176 177.23961
> > D177 -178.45672
> > D178 166.75613
> > D179 158.56224
> > D180 -152.35595
> > D181 -179.97904
> > D182 179.80801
> > D183 120.93546
> > D184 -120.9598
> > D185 -179.99755
> > D186 -119.96718
> > D187 120.09765
> > D188 17.37772
> > D189 -178.85593
> > D190 -72.65065
> > D191 -157.34089
> > D192 -175.88599
> > D193 -24.79786
> > D194 -179.67026
> > D195 -179.2486
> > D196 -179.80254
> > D197 -121.26552
> > D198 121.35431
> > D199 -176.8869
> > D200 176.93829
> > D201 -175.80627
> > D202 -128.02775
> > D203 175.75181
> > D204 179.9259
> > D205 -179.64647
> > D206 -168.64718
> > D207 179.9178
> > D208 -179.92353
> > D209 119.98149
> > D210 -119.994
> > D211 -179.98725
> > D212 128.10908
> > D213 175.28727
> > D214 -1.03574
> > D215 -1.30143
> > D216 178.97892
> > D217 -176.92298
> > D218 -0.00547
> > D219 73.7435
> > D220 179.95503
> > D221 -179.02445
> > D222 -179.9204
> > D223 179.81947
> > D224 179.5663
> > D225 -121.10023
> > D226 121.23182
> > D227 176.06917
> > D228 -176.40118
> > D229 169.37526
> > D230 157.14565
> > D231 -1.93502
> > D232 -174.88388
> > D233 179.90728
> > D234 179.82331
> > D235 -179.91224
> > D236 -179.69642
> > D237 121.5926
> > D238 -121.67038
> > D239 -179.24322
> > D240 -179.48796
> > D241 -73.81769
> > D242 -158.56712
> > D243 -119.2089
> > D244 170.03099
> > D245 121.11861
> > D246 -121.17829
> > D247 -179.02439
> > D248 -121.42683
> > D249 121.33234
> > D250 80.68716
> > D251 179.96881
> > D252 -179.08958
> > D253 175.01268
> > D254 173.58355
> > D255 -129.53628
> > D256 -151.00762
> > D257 -179.97767
> > D258 179.91431
> > D259 -121.69632
> > D260 121.47482
> > D261 179.97183
> > D262 -120.08246
> > D263 120.02981
> > D264 -169.9916
> > D265 -13.99249
> > D266 24.12001
> > D267 -178.60938
> > D268 -25.09417
> > D269 -179.46275
> > D270 179.29109
> > D271 -179.98103
> > D272 -179.91332
> > D273 121.30058
> > D274 -121.49084
> > D275 177.95742
> > D276 -178.55224
> > D277 -177.32796
> > D278 177.68499
> > D279 121.22771
> > D280 -175.24382
> > D281 175.26019
> > D282 173.32736
> > D283 179.98258
> > D284 119.91801
> > D285 -120.0139
> > D286 -179.95719
> > D287 179.87553
> > D288 1.6457
> > D289 -0.76957
> > D290 3.3703
> > D291 -121.30873
> > D292 -179.36566
> > D293 -179.37644
> > D294 175.88155
> > D295 -99.04024
> > D296 179.82159
> > D297 179.46699
> > D298 179.92464
> > D299 -179.42286
> > D300 179.8322
> > D301 -121.3136
> > D302 121.08586
> > D303 -165.32127
> > D304 1.33411
> > D305 -179.1043
> > D306 179.52459
> > D307 -173.39214
> > D308 -166.75305
> > D309 178.78676
> > D310 -179.62938
> > D311 179.98851
> > D312 179.3246
> > D313 -120.9288
> > D314 120.98364
> > D315 -60.23158
> > D316 -179.08116
> > D317 177.81204
> > D318 99.09553
> > D319 -113.35137
> > D320 72.63105
> > D321 178.4098
> > D322 121.21442
> > D323 -121.2109
> > D324 121.26552
> > D325 -121.38507
> > D326 -63.79142
> > D327 177.28251
> > D328 -178.40357
> > D329 166.70704
> > D330 158.53207
> > D331 -152.2868
> > D332 -179.99517
> > D333 179.81651
> > D334 121.09825
> > D335 -120.92303
> > D336 179.9295
> > D337 -119.8916
> > D338 119.99301
> > D339 -93.03266
> > D340 17.4391
> > D341 -178.92146
> > D342 -72.58518
> > D343 -157.32992
> > D344 -24.88779
> > D345 -179.53091
> > D346 -179.30672
> > D347 -179.8854
> > D348 -121.33374
> > D349 121.29676
> > D350 -176.97831
> > D351 176.97722
> > D352 -179.96327
> > D353 -179.65306
> > D354 -168.70118
> > D355 179.94256
> > D356 179.96145
> > D357 119.98786
> > D358 -120.03904
> > D359 179.96651
> > D360 -0.95428
> > D361 -0.04385
> > D362 73.81482
> > D363 179.90315
> > D364 -179.02992
> > D365 179.93891
> > D366 179.50849
> > D367 -121.01027
> > D368 121.21024
> > D369 -174.90385
> > D370 179.88364
> > D371 -179.68843
> > D372 121.57758
> > D373 -121.66599
> > D374 170.07296
> > D375 -121.44306
> > D376 121.32792
> > D377 179.95305
> > D378 -119.98752
> > D379 119.93396
> > Leave Link 101 at Fri Oct 31 21:27:38 2008,
> > MaxMem= 78643200 cpu: 1.0
> > (Enter e:\programs\g98\l202.exe)
> > Stoichiometry C170H174N20O10Zn5
> > Framework group C1[X(C170H174N20O10Zn5)]
> > Deg. of freedom 1131
> > Full point group C1 NOp 1
> > Largest Abelian subgroup C1 NOp 1
> > Largest concise Abelian subgroup C1 NOp 1
> > Standard orientation:
> >
> >
> >
> >
> >..
> >
> >
> >
> >
> >9.261603
> > No pseudopotential on this center.
> > 377 1
> > 33.950554
> > -1.865967 12.772608
> > No pseudopotential on this center.
> > 378 1
> > 31.150524
> > -2.830987 12.787726
> > No pseudopotential on this center.
> > 379 1
> > 31.760564
> > -0.072682 11.892651
> > No pseudopotential on this center.
> >
>
>===================================================================================================================================
> > There are 2238 symmetry adapted basis functions of A symmetry.
> > Crude estimate of integral set expansion from redundant
integrals=1.000.
> > Integral buffers will be 262144 words long.
> > Raffenetti 2 integral format.
> > Two-electron integral symmetry is turned on.
> > 2238 basis functions 3717 primitive gaussians
> > 737 alpha electrons 737 beta electrons
> > nuclear repulsion energy 65866.0774363464 Hartrees.
> > Leave Link 301 at Fri Oct 31 21:27:38 2008,
> > MaxMem= 78643200 cpu: 0.0
> > (Enter e:\programs\g98\l302.exe)
> > One-electron integrals computed using PRISM.
> > 1 Symmetry operations used in ECPInt.
> > ECPInt: NShTT= 478731 NPrTT= 1571887 LenC2= 144251 LenP2D=
273032.
> > LDataN: DoStor=F MaxTD1= 5 Len= 102
> > LDataN: DoStor=T MaxTD1= 5 Len= 102
> > NBasis= 2238 RedAO= T NBF= 2238
> > NBsUse= 2238 1.00D-04 NBFU= 2238
> > Leave Link 302 at Fri Oct 31 21:32:10 2008,
> > MaxMem= 78643200 cpu: 272.0
> > (Enter e:\programs\g98\l303.exe)
> > DipDrv: MaxL=1.
> > Leave Link 303 at Fri Oct 31 21:32:14 2008,
> > MaxMem= 78643200 cpu: 3.0
> > (Enter e:\programs\g98\l401.exe)
> > Projected Huckel Guess.
> > Leave Link 401 at Fri Oct 31 21:36:26 2008,
> > MaxMem= 78643200 cpu: 252.0
> > (Enter e:\programs\g98\l502.exe)
> > IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
> > ScaDFX= 0.8000 0.7200 1.0000 0.8100
> > IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
> > Using DIIS extrapolation.
> > Closed shell SCF:
> > Requested convergence on RMS density matrix=1.00D-04 within 64
cycles.
> > Requested convergence on MAX density matrix=1.00D-02.
> > Requested convergence on energy=5.00D-05.
> > Virtual orbitals will be shifted by 0.200 hartree.
> > Integral symmetry usage will be decided dynamically.
> > IEnd= 16448346 IEndB= 16448346 NGot= 78643200 MDV= 67254831
> > LenX= 67254831
> > Fock matrices will be formed incrementally for 20 cycles.
> >
> > Cycle 1 Pass 1 IDiag 1:
> > Petite list used in FoFDir.
> > MinBra= 0 MaxBra= 2 Meth= 1.
> > IRaf= 0 NMat= 1 IRICut= 1
> > DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
> > E=-0.743642933536051D+05
> > DIIS: error= 7.99D-01 at cycle 1.
> > T= 3000. Gap= 0.003 NK=0 IS= 1 IE= 2238
> > NO(<0.9)= 5 NV(>0.1)= 7 735.05e < EF 1.95e
>EF Err=9.2D-11
> > writwaJean-Christophe Poully
>
> Doctorant dans l'équipe AMIBES
> Laboratoire de Physique des Lasers
> Institut Galilée
> 99, avenue JB Clément
> 93430 VILLETANEUSE
>
> Bureau B002
> 0149403853>
>