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Hi,
<div>Looks like you have a fairly large system (21 core orbitals) and 2700 Mwords for the triples required. </div>
<div><br>
<div>Problem: looks like you have exhausted molpro's scratch space. </div>
<div> Fix: increase the scratch space on computer's hard disk for molpro's temp files.<br>
<div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><br>
</span></div>
<div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">Best</span></div>
<div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">Jacek<br>
<br>
</span></div>
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<div>
<div>On Feb 22, 2013, at 10:24 AM, <a href="mailto:hstringf@purdue.edu">hstringf@purdue.edu</a> wrote:</div>
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<div>Hello,<br>
<br>
I'm having a bit of trouble figuring out why this error is occurring:<br>
<br>
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 3.22D-06<br>
<br>
CCSD(T) terms to be evaluated (factor= 1.000)<br>
<br>
<br>
Number of core orbitals: 21 ( 21 )<br>
Number of closed-shell orbitals: 59 ( 59 )<br>
Number of active orbitals: 1 ( 1 )<br>
Number of external orbitals: 255 ( 255 )<br>
<br>
Memory could be reduced to 2627.55 Mwords without degradation in triples<br>
<br>
Number of N-1 electron functions: 119<br>
Number of N-2 electron functions: 7021<br>
Number of singly external CSFs: 30464<br>
Number of doubly external CSFs: 346523520<br>
Total number of CSFs: 346553984<br>
<br>
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)<br>
<br>
ERROR READING 32768 WORDS AT OFFSET 923886080. FROM FILE 7 IMPLEMENTATION=df FILE HANDLE= 1029 IERR=******<br>
<br>
Records on file 7<br>
<br>
IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE<br>
1 4200 4096.116451840. df 0 0 0 0<br>
2 4201 116455936.112570112. df 0 0 0 0<br>
3 4202 229026048.232903680. df 0 0 0 0<br>
4 4203 461929728.116451840. df 0 0 0 0<br>
5 4204 578381568.112570112. df 0 0 0 0<br>
6 4205 690951680.232903680. df 0 0 0 0<br>
7 4100 923855360. 15360. df 0 0 0 0<br>
8 4101 923870720. 15360. df 0 0 0 0<br>
9 9229 923886080.207214560. df 0 0 0 1<br>
<br>
? Error<br>
? I/O error<br>
? The problem occurs in readw<br>
<br>
GLOBAL ERROR fehler on processor 0 <br>
<br>
Is this enough of the .out file to help you? Could you offer me any advice on what might be wrong/how to fix?
<br>
<br>
Thank you immensely.<br>
Hannah<br>
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