> Or do the Molpro files have a more complicated structure?
It attachment you can see example. It's very beginning of job and contains
unclosed <molpro>, <job> , <jobstep>, commentary at the end.
--
Regards,
Konstantin
<?xml version="1.0"?>
<molpro xmlns="http://www.molpro.net/schema/molpro2006";
xmlns:xsd="http://www.w3.org/1999/XMLSchema";
xmlns:cml="http://www.xml-cml.org/schema/cml2/core";
xmlns:stm="http://www.xml-cml.org/schema/stmml";
xmlns:xhtml="http://www.w3.org/1999/xhtml";>
<!--
Primary working directories : /tmp/kostya
Secondary working directories : /tmp/kostya
Wavefunction directory : /home/kostya/wfu/
Main file repository : /tmp/kostya/
cpu : Athlon64 1000.000 MHz
FC : /usr/bin/ifort
FCVERSION : 10.1
BLASLIB : /opt/acml4.1.0/ifort32_mp/lib/libacml_mp.a
id : softline
Nodes nprocs
tdlab1 1
mxmblk=64; mxmbln=64; ncache=16384; mindgm=32; mindgv=32; mindgc=24; mindgl=8; mindgr=4; noblas=0; nroll=2; minvec=7
default implementation of scratch files=df
--><job>
<!--
memory,150,m
geometry
Se -0.571839468 -1.036106552 -1.795449205
Se 0.571839468 1.036106552 -1.795449205
C -1.316563390 -0.797597595 -0.051495191
C 1.316563390 0.797597595 -0.051495191
C -0.744220675 -1.492109653 1.017857416
C 0.744220675 1.492109653 1.017857416
C -2.358133486 0.107537392 0.171332592
C 2.358133486 -0.107537392 0.171332592
C -1.218558556 -1.281570907 2.311941434
C 1.218558556 1.281570907 2.311941434
C -2.819510309 0.317919034 1.468170211
C 2.819510309 -0.317919034 1.468170211
C -2.251035884 -0.374129723 2.539055160
C 2.251035884 0.374129723 2.539055160
H 0.075257629 -2.173775779 0.835510826
H -0.075257629 2.173775779 0.835510826
H -2.786626567 0.646905139 -0.662701733
H 2.786626567 -0.646905139 -0.662701733
H -0.770982275 -1.815366396 3.139572751
H 0.770982275 1.815366396 3.139572751
H -3.624537170 1.019320033 1.643007585
H 3.624537170 -1.019320033 1.643007585
H -2.613249683 -0.205890735 3.544181738
H 2.613249683 0.205890735 3.544181738
end
basis,Se=cc-pVTZ-PP,default=cc-pVTZ
rhf,direct
lccsd(t)
Variables initialized (631), CPU time= 0.02 sec
Commands initialized (426), CPU time= 0.03 sec, 469 directives.
Default parameters read. Elapsed time= 0.18 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2009.1 linked 6 ÐÐ¾Ñ 2009 21:34:
**********************************************************************************************************************************
LABEL *
Linux-2.6.26-2-amd64/tdlab1(x86_64) 32 bit serial version DATE: 8-May-10 TIME: 17:17:53
**********************************************************************************************************************************
Patch level: 20
**********************************************************************************************************************************
-->
<!--
Geometry recognized as XYZ
Variable memory set to 150000000 words, buffer space 230000 words
SETTING BASIS = CC-PVTZ-PP,DEFAULT=CC-PVTZ
--><jobstep command="RHF-SCF" commandset="SCFPRO">
<!--
Recomputing integrals since basis changed
Using spherical harmonics
Library entry Se ECP ECP10MDF selected for group 1
Library entry SE S cc-pVTZ-PP selected for orbital group 1
Library entry SE P cc-pVTZ-PP selected for orbital group 1
Library entry SE D cc-pVTZ-PP selected for orbital group 1
Library entry SE F cc-pVTZ-PP selected for orbital group 1
Library entry C S cc-pVTZ selected for orbital group 2
Library entry C P cc-pVTZ selected for orbital group 2
Library entry C D cc-pVTZ selected for orbital group 2
Library entry C F cc-pVTZ selected for orbital group 2
Library entry H S cc-pVTZ selected for orbital group 3
Library entry H P cc-pVTZ selected for orbital group 3
Library entry H D cc-pVTZ selected for orbital group 3
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2
--><cml:symmetry pointGroup="C2"/><!--
--><cml:atomArray>
<cml:atom id="1" elementType="Cr" x3="-0.571839468" y3="-1.036106552" z3="-1.795449205"/>
<cml:atom id="2" elementType="Cr" x3="0.571839468" y3="1.036106552" z3="-1.795449205"/>
<cml:atom id="3" elementType="C" x3="-1.31656339" y3="-0.797597595" z3="-0.51495191E-01"/>
<cml:atom id="4" elementType="C" x3="1.31656339" y3="0.797597595" z3="-0.51495191E-01"/>
<cml:atom id="5" elementType="C" x3="-0.744220675" y3="-1.492109653" z3="1.017857416"/>
<cml:atom id="6" elementType="C" x3="0.744220675" y3="1.492109653" z3="1.017857416"/>
<cml:atom id="7" elementType="C" x3="-2.358133486" y3="0.107537392" z3="0.171332592"/>
<cml:atom id="8" elementType="C" x3="2.358133486" y3="-0.107537392" z3="0.171332592"/>
<cml:atom id="9" elementType="C" x3="-1.218558556" y3="-1.281570907" z3="2.311941434"/>
<cml:atom id="10" elementType="C" x3="1.218558556" y3="1.281570907" z3="2.311941434"/>
<cml:atom id="11" elementType="C" x3="-2.819510309" y3="0.317919034" z3="1.468170211"/>
<cml:atom id="12" elementType="C" x3="2.819510309" y3="-0.317919034" z3="1.468170211"/>
<cml:atom id="13" elementType="C" x3="-2.251035884" y3="-0.374129723" z3="2.53905516"/>
<cml:atom id="14" elementType="C" x3="2.251035884" y3="0.374129723" z3="2.53905516"/>
<cml:atom id="15" elementType="H" x3="0.75257629E-01" y3="-2.173775779" z3="0.835510826"/>
<cml:atom id="16" elementType="H" x3="-0.75257629E-01" y3="2.173775779" z3="0.835510826"/>
<cml:atom id="17" elementType="H" x3="-2.786626567" y3="0.646905139" z3="-0.662701733"/>
<cml:atom id="18" elementType="H" x3="2.786626567" y3="-0.646905139" z3="-0.662701733"/>
<cml:atom id="19" elementType="H" x3="-0.770982275" y3="-1.815366396" z3="3.139572751"/>
<cml:atom id="20" elementType="H" x3="0.770982275" y3="1.815366396" z3="3.139572751"/>
<cml:atom id="21" elementType="H" x3="-3.62453717" y3="1.019320033" z3="1.643007585"/>
<cml:atom id="22" elementType="H" x3="3.62453717" y3="-1.019320033" z3="1.643007585"/>
<cml:atom id="23" elementType="H" x3="-2.613249683" y3="-0.205890735" z3="3.544181738"/>
<cml:atom id="24" elementType="H" x3="2.613249683" y3="0.205890735" z3="3.544181738"/>
</cml:atomArray><!--
--><cml:bondArray>
<cml:bond atomRefs2="1 2"/>
<cml:bond atomRefs2="1 3"/>
<cml:bond atomRefs2="2 4"/>
<cml:bond atomRefs2="3 5"/>
<cml:bond atomRefs2="4 6"/>
<cml:bond atomRefs2="3 7"/>
<cml:bond atomRefs2="4 8"/>
<cml:bond atomRefs2="5 9"/>
<cml:bond atomRefs2="6 10"/>
<cml:bond atomRefs2="7 11"/>
<cml:bond atomRefs2="8 12"/>
<cml:bond atomRefs2="9 13"/>
<cml:bond atomRefs2="11 13"/>
<cml:bond atomRefs2="10 14"/>
<cml:bond atomRefs2="12 14"/>
<cml:bond atomRefs2="5 15"/>
<cml:bond atomRefs2="6 16"/>
<cml:bond atomRefs2="7 17"/>
<cml:bond atomRefs2="8 18"/>
<cml:bond atomRefs2="9 19"/>
<cml:bond atomRefs2="10 20"/>
<cml:bond atomRefs2="11 21"/>
<cml:bond atomRefs2="12 22"/>
<cml:bond atomRefs2="13 23"/>
<cml:bond atomRefs2="14 24"/>
</cml:bondArray><!--
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 SE 24.00 -1.080619986 -1.957957626 -3.392907280
2 SE 24.00 1.080619986 1.957957626 -3.392907280
3 C 6.00 -2.487944242 -1.507241018 -0.097311808
4 C 6.00 2.487944242 1.507241018 -0.097311808
5 C 6.00 -1.406373257 -2.819678602 1.923471757
6 C 6.00 1.406373257 2.819678602 1.923471757
7 C 6.00 -4.456226470 0.203216220 0.323771676
8 C 6.00 4.456226470 -0.203216220 0.323771676
9 C 6.00 -2.302741946 -2.421818032 4.368936142
10 C 6.00 2.302741946 2.421818032 4.368936142
11 C 6.00 -5.328102309 0.600779906 2.774439613
12 C 6.00 5.328102309 -0.600779906 2.774439613
13 C 6.00 -4.253841333 -0.707002714 4.798118885
14 C 6.00 4.253841333 0.707002714 4.798118885
15 H 1.00 0.142216308 -4.107840893 1.578886641
16 H 1.00 -0.142216308 4.107840893 1.578886641
17 H 1.00 -5.265961042 1.222473546 -1.252324782
18 H 1.00 5.265961042 -1.222473546 -1.252324782
19 H 1.00 -1.456945352 -3.430545317 5.932932669
20 H 1.00 1.456945352 3.430545317 5.932932669
21 H 1.00 -6.849382604 1.926235703 3.104834367
22 H 1.00 6.849382604 -1.926235703 3.104834367
23 H 1.00 -4.938326214 -0.389077102 6.697532845
24 H 1.00 4.938326214 0.389077102 6.697532845
Bond lengths in Bohr (Angstrom)
1-2 4.472734117 1-3 3.611738714 2-4 3.611738714 3-5 2.641184285 3-7 2.641422002
(2.366868956) (1.911249812) (1.911249812) (1.397654528) (1.397780323)
4- 6 2.641184285 4- 8 2.641422002 5- 9 2.634780051 5-15 2.043582793 6-10 2.634780051
(1.397654528) (1.397780323) (1.394265554) (1.081417439) (1.394265554)
6-16 2.043582793 7-11 2.631349027 7-17 2.044171133 8-12 2.631349027 8-18 2.044171133
(1.081417439) (1.392449934) (1.081728775) (1.392449934) (1.081728775)
9-13 2.632789057 9-19 2.044257261 10-14 2.632789057 10-20 2.044257261 11-13 2.638107242
(1.393211965) (1.081774352) (1.393211965) (1.081774352) (1.396026228)
11-21 2.044575139 12-14 2.638107242 12-22 2.044575139 13-23 2.043861453 14-24 2.043861453
(1.081942566) (1.396026228) (1.081942566) (1.081564899) (1.081564899)
Bond angles
1-2-4 94.53252536 1-3-5 118.46092461 1-3-7 121.10610606 2-1-3 94.53252536
2- 4- 6 118.46092461 2- 4- 8 121.10610606 3- 5- 9 119.72117483 3- 5-15 119.63870217
3- 7-11 119.55170435 3- 7-17 119.67893864 4- 6-10 119.72117483 4- 6-16 119.63870217
4- 8-12 119.55170435 4- 8-18 119.67893864 5- 3- 7 120.32814749 5- 9-13 120.11740733
5- 9-19 119.65831785 6- 4- 8 120.32814749 6-10-14 120.11740733 6-10-20 119.65831785
7-11-13 120.30474746 7-11-21 119.66868414 8-12-14 120.30474746 8-12-22 119.66868414
9- 5-15 120.62978263 9-13-11 119.97406991 9-13-23 120.06579209 10- 6-16 120.62978263
10-14-12 119.97406991 10-14-24 120.06579209 11- 7-17 120.76329763 11-13-23 119.96011574
12- 8-18 120.76329763 12-14-24 119.96011574 13- 9-19 120.21812270 13-11-21 120.02628732
14-10-20 120.21812270 14-12-22 120.02628732
NUCLEAR CHARGE: 130
NUMBER OF PRIMITIVE AOS: 948
NUMBER OF SYMMETRY AOS: 854
NUMBER OF CONTRACTIONS: 578 ( 289A + 289B )
NUMBER OF CORE ORBITALS: 30 ( 15A + 15B )
NUMBER OF VALENCE ORBITALS: 66 ( 33A + 33B )
LX: B LY: B LZ: A
NUCLEAR REPULSION ENERGY 1297.63679337
Eigenvalues of metric
1 0.320E-04 0.177E-03 0.317E-03 0.351E-03 0.544E-03 0.556E-03 0.559E-03 0.870E-03
2 0.304E-04 0.203E-03 0.263E-03 0.303E-03 0.469E-03 0.514E-03 0.549E-03 0.789E-03
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
26445.087 MB (compressed) written to integral file ( 44.0%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 7024158005. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 147 SEGMENT LENGTH: 47999259 RECORD LENGTH: 262144
Memory used in sort: 48.29 MW
SORT1 READ 7511342256. AND WROTE 6288519927. INTEGRALS IN 36055 RECORDS. CPU TIME: 766.05 SEC, REAL TIME: 2502.15 SEC
------------------------------------------------------------------------------
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