[molpro-user] [SCF] more than 2000, MW gives : "** On entry to DGESVD parameter number ** had an illegal value"

Edrisse Chermak edrisse.chermak at kaust.edu.sa
Tue Jul 2 13:22:39 BST 2013


Dear Molpro developers & users,

When I ask for more than 2000,MW I get on the 2nd iteration of the SCF program :

   ** On entry to DGESVD parameter number ** had an illegal value

Please find below the input. I also attach the two outputs (2000,MW and 3000,MW) for more details.

Remarks :
- I'm running the 2012.1 version in serial I compiled with blas 3.2.1
- I get the same error with the native binary of version 2012.1
- I know the SCF do not require more than 2000,MW. But I would like to run afterwards a df-lccsd(t)-f12 calculation. I know it needs more than 2000,MW from several tests I made.
- The compute node I use has 49 GB of memory, so in theory enough for 3000,MW*8 = 24 GB

***
memory,3000,MW
basis=aug-cc-pvdz
symmetry,nosym;
geomtyp=xyz
geometry={
    51
trimer
C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
}
{df-hf;start,atden}
---

Thanks in advance,
Best Regards,
Edrisse

--
Edrisse Chermak
Post-Doctoral Fellow
Office : +966 2 8080705
Catalysis center - Modeling group, building 3, 4th floor
KAUST, Thuwal, Kingdom of Saudi Arabia
http://kcc.kaust.edu.sa/Pages/Home.aspx


________________________________

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-------------- next part --------------

 Primary working directories    : /scratch/edrisse
 Secondary working directories  : /scratch/edrisse
 Wavefunction directory         : /home/edrisse/wfu/
 Main file repository           : /scratch/edrisse/

 SHA1      : 2c68d29c09da70e1723824271fadde4bcd5f07a0
 ARCHNAME  : Linux/x86_64
 FC        : /usr/bin/gfortran
 FCVERSION : 4.4.6
 BLASLIB   : /usr/lib64/libblas.so.3.2.1
 id        : kaust

 Nodes     nprocs
 node1        1

 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=df  

 ***,
 memory,2000,MW
 basis=aug-cc-pvdz
 symmetry,nosym;
 geomtyp=xyz
 geometry={
       51
       trimer
       C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
       C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
       C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
       C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
       C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
       N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
       N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
       N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
       O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
       H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
       H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
       H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
       H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
       H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
       H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
       H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
       C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
       C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
       C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
       C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
       C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
       C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
       N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
       N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
       N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
       N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
       N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
       O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
       H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
       H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
       H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
       H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
       H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
       H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
       H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
       C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
       C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
       C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
       C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
       C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
       N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
       N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
       N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
       O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
       H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
       H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
       H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
       H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
       H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
       H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
       H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
 }
 {df-hf;start,atden}

 Variables initialized (766), CPU time= 0.02 sec
 Commands  initialized (545), CPU time= 0.03 sec, 513 directives.
 Default parameters read. Elapsed time= 0.17 sec

 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2012.1 linked 17 Jun 2013 14:02:29


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.32-279.el6.x86_64/node1(x86_64) 64 bit serial version                         DATE: 02-Jul-13          TIME: 11:38:22  
 **********************************************************************************************************************************

 SHA1:             2c68d29c09da70e1723824271fadde4bcd5f07a0
 **********************************************************************************************************************************

 Variable memory set to 2000000000 words,  buffer space   230000 words

 SETTING BASIS          =    AUG-CC-PVDZ
 SETTING GEOMTYP        =    XYZ
 ZSYMEL=NOSYM



 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S aug-cc-pVDZ          selected for orbital group  1
 Library entry C      P aug-cc-pVDZ          selected for orbital group  1
 Library entry C      D aug-cc-pVDZ          selected for orbital group  1
 Library entry N      S aug-cc-pVDZ          selected for orbital group  2
 Library entry N      P aug-cc-pVDZ          selected for orbital group  2
 Library entry N      D aug-cc-pVDZ          selected for orbital group  2
 Library entry O      S aug-cc-pVDZ          selected for orbital group  3
 Library entry O      P aug-cc-pVDZ          selected for orbital group  3
 Library entry O      D aug-cc-pVDZ          selected for orbital group  3
 Library entry H      S aug-cc-pVDZ          selected for orbital group  4
 Library entry H      P aug-cc-pVDZ          selected for orbital group  4

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C1      6.00    1.959645998   11.382009462   -0.045731372
   2  C2      6.00    0.576366470    6.938696409    0.000944863
   3  C3      6.00   -3.720681780    5.915787654    0.022298768
   4  C4      6.00   -4.436510039    8.527767113    0.000755890
   5  C5      6.00   -2.546216989   10.245717139   -0.020598015
   6  N6      7.00   -0.086927402    9.535936004   -0.021542878
   7  N7      7.00   -1.310714045    5.216022068    0.022676714
   8  N8      7.00   -5.490221330    4.108642555    0.042896783
   9  O9      8.00    2.839691458    6.408628229   -0.000566918
  10  H10     1.00    3.147527844   11.148250340    1.616849678
  11  H11     1.00   -5.031584798    2.214381081    0.050077742
  12  H12     1.00   -6.388219187    9.114338104    0.000755890
  13  H13     1.00   -2.903186256   12.256952661   -0.038172468
  14  H14     1.00    1.150654241   13.270790731   -0.060849181
  15  H15     1.00    3.136567433   11.116691913   -1.711147012
  16  H16     1.00   -7.319665197    4.603372856    0.044030619
  17  C17     6.00  -10.018572058   -0.895352241    0.001511781
  18  C18     6.00   -1.893694556   -2.113469705    0.064250688
  19  C19     6.00   -9.415560450   -5.642722228   -0.066707332
  20  C20     6.00   -5.938653341   -3.355208746    0.002645617
  21  C21     6.00   -5.415577147   -5.927126011   -0.032503289
  22  C22     6.00   -2.820605224   -6.733472151   -0.019653152
  23  N23     7.00   -1.187881846   -4.597325733    0.032125344
  24  N24     7.00   -0.053857195   -0.380023925    0.118674801
  25  N25     7.00   -4.305552018   -1.386870008    0.049321852
  26  N26     7.00   -7.619564735   -7.317586499   -0.075400073
  27  N27     7.00   -8.526066360   -3.179275244   -0.019464179
  28  O28     8.00   -1.941504627   -8.853555898   -0.045731372
  29  H29     1.00   -9.636469435    0.216184669    1.695840230
  30  H30     1.00    1.803554620   -0.851321622    0.089950964
  31  H31     1.00  -11.416402478   -6.030683003   -0.091840690
  32  H32     1.00   -9.623430324    0.256813781   -1.662581050
  33  H33     1.00  -12.010154428   -1.404444461   -0.012283220
  34  H34     1.00    0.700710450   -4.996246919    0.046109318
  35  H35     1.00   -0.497375918    1.486458575    0.108092335
  36  C36     6.00    8.960136452   -7.210628000    0.010960412
  37  C37     6.00    6.067532663   -3.574794923    0.031558426
  38  C38     6.00    7.606714597    0.563327360   -0.021731851
  39  C39     6.00   10.173151656   -0.302734126   -0.054991030
  40  C40     6.00   10.545427704   -2.832132553   -0.043274728
  41  N41     7.00    8.588049377   -4.476950178   -0.001700754
  42  N42     7.00    5.684107231   -1.041806016    0.019653152
  43  N43     7.00    7.108771761    3.045860579   -0.031747399
  44  O44     8.00    4.356007706   -5.140055077    0.069919867
  45  H45     1.00    8.115239899   -8.032847839    1.695651258
  46  H46     1.00    5.317878306    3.742791576   -0.012094247
  47  H47     1.00   11.748994277    0.989271630   -0.088628156
  48  H48     1.00   12.414555820   -3.656053146   -0.066707332
  49  H49     1.00   10.976285262   -7.606903569   -0.027023084
  50  H50     1.00    8.047587703   -8.056469416   -1.625731391
  51  H51     1.00    8.532113483    4.295914415   -0.064250688

 Bond lengths in Bohr (Angstrom)

  1- 6  2.756271935   1-10  2.056667780   1-14  2.054797044   1-15  2.056488930   2- 6  2.680693562
       ( 1.458556290)       ( 1.088341716)       ( 1.087351765)       ( 1.088247072)       ( 1.418561937)

 2-7  2.555220544  2-9  2.324567607  3-4  2.708377907  3-7  2.509505231  3-8  2.529321630
     ( 1.352164476)     ( 1.230108198)     ( 1.433211862)     ( 1.327972974)     ( 1.338459361)

  4- 5  2.554411105   4-12  2.037948510   5- 6  2.559667054   5-13  2.042744292   8-11  1.949006302
       ( 1.351736139)       ( 1.078435904)       ( 1.354517468)       ( 1.080973723)       ( 1.031369715)

  8-16  1.895158099  17-27  2.728427667  17-29  2.062102231  17-32  2.062238707  17-33  2.055666687
       ( 1.002874474)       ( 1.443821738)       ( 1.091217504)       ( 1.091289723)       ( 1.087811960)

 18-23  2.582391214  18-24  2.528398263  18-25  2.518973284  19-21  4.010227157  19-26  2.455778186
       ( 1.366542575)       ( 1.337970736)       ( 1.332983252)       ( 2.122120814)       ( 1.299541846)

 19-27  2.619542460  19-31  2.038262512  20-21  2.624805244  20-25  2.558037527  20-27  2.593481747
       ( 1.386202168)       ( 1.078602067)       ( 1.388987113)       ( 1.353655159)       ( 1.372411432)

 21-22  2.717395538  21-26  2.606296565  22-23  2.689161238  22-28  2.295267528  23-34  1.930314618
       ( 1.437983786)       ( 1.379192742)       ( 1.423042838)       ( 1.214603264)       ( 1.021478502)

 24-30  1.916487732  24-35  1.918483195  36-41  2.758913469  36-45  2.056229291  36-49  2.055074961
       ( 1.014161629)       ( 1.015217583)       ( 1.459954129)       ( 1.088109677)       ( 1.087498832)

 36-50  2.055955490  37-41  2.677311111  37-42  2.561872284  37-44  2.319661318  38-39  2.708831454
       ( 1.087964788)       ( 1.416772021)       ( 1.355684425)       ( 1.227511902)       ( 1.433451869)

 38-42  2.504912166  38-43  2.531998926  39-40  2.556674232  39-47  2.038060425  40-41  2.557045821
       ( 1.325542429)       ( 1.339876125)       ( 1.352933735)       ( 1.078495127)       ( 1.353130371)

 40-48  2.042800565  43-46  1.921821643  43-51  1.894622051
       ( 1.081003501)       ( 1.016984213)       ( 1.002590809)

 Bond angles

  1-6-2  117.72778039   1-6-5  121.84860526   2-6-5  120.42361377   2-7-3  121.41503550

  3- 4- 5  116.94180833   3- 4-12  122.05255337   3- 8-11  121.99251671   3- 8-16  119.26450458

  4- 3- 7  121.51626028   4- 3- 8  120.27857368   4- 5- 6  121.63476321   4- 5-13  122.20321596

  5- 4-12  121.00563513   6- 1-10  110.22080125   6- 1-14  108.86794115   6- 1-15  110.22057672

  6- 2- 7  118.06850318   6- 2- 9  117.50585362   6- 5-13  116.16202003   7- 2- 9  124.42564308

  7- 3- 8  118.20516586  10- 1-14  109.74414039  10- 1-15  108.02610532  11- 8-16  118.74246254

 14- 1-15  109.75209572  17-27-19  126.98421770  17-27-20  127.04628396  18-23-22  126.75104609

 18-23-34  117.78114827  18-24-30  122.43329914  18-24-35  119.91170050  18-25-20  112.91872781

 19-21-20   74.44583225  19-21-22  166.80366063  19-21-26   36.31394200  19-26-21  104.74602435

 19-27-20  105.96949659  20-21-22  118.75050441  20-21-26  110.75977412  21-19-26   38.94003365

 21-19-27   74.20753542  21-19-31  164.95888653  21-20-25  128.82815753  21-20-27  105.37713552

 21-22-23  110.13143763  21-22-28  129.77570279  22-21-26  130.48972004  22-23-34  115.46780565

 23-18-24  117.43963104  23-18-25  122.62006459  23-22-28  120.09285951  24-18-25  119.94011108

 25-20-27  125.79470656  26-19-27  113.14756868  26-19-31  126.01885387  27-17-29  110.86512897

 27-17-32  110.89514468  27-17-33  108.82080056  27-19-31  120.83357548  29-17-32  109.04797374

 29-17-33  108.57390436  30-24-35  117.59539973  32-17-33  108.57723567  36-41-37  117.43828040

 36-41-40  122.28975944  37-41-40  120.27196010  37-42-38  121.24995484  38-39-40  117.01384967

 38-39-47  122.01107568  38-43-46  122.60047968  38-43-51  119.94888045  39-38-42  121.50127928

 39-38-43  119.98315067  39-40-41  121.66820442  39-40-48  122.15447197  40-39-47  120.97507090

 41-36-45  110.15455753  41-36-49  108.86211945  41-36-50  110.12883214  41-37-42  118.29474483

 41-37-44  117.86908797  41-40-48  116.17732306  42-37-44  123.83616640  42-38-43  118.51556907

 45-36-49  109.94699154  45-36-50  107.77880682  46-43-51  117.45044818  49-36-50  109.96243512

 NUCLEAR CHARGE:                  218
 NUMBER OF PRIMITIVE AOS:        1341
 NUMBER OF SYMMETRY AOS:         1281
 NUMBER OF CONTRACTIONS:          879   ( 879A   )
 NUMBER OF CORE ORBITALS:          30   (  30A   )
 NUMBER OF VALENCE ORBITALS:      141   ( 141A   )


 NUCLEAR REPULSION ENERGY 2861.69566726


 Eigenvalues of metric

         1 0.125E-05 0.202E-05 0.216E-05 0.251E-05 0.333E-05 0.431E-05 0.599E-05 0.819E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       36.57       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *        10.97     10.47
 REAL TIME  *        11.26 SEC
 DISK USED  *        37.97 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:     109+  109-    SPACE SYMMETRY=1    SPIN SYMMETRY: Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    4.36E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-12 (Initial)    1.00E-12 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 




 Basis set CC-PVDZ/JKFIT generated.      Number of basis functions:   2583 

 Orbital guess generated from atomic densities. Full valence occupancy:  171
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-15    THRAO_EXCH= 1.0D-13    THRMO= 1.0D-12    THRPROD= 1.0D-12    THRASM= 1.0D-12
                               THR2HLF=    1.0D-12

 Molecular orbital dump at record        2100.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)  ORB.
    1      0.000D+00      0.000D+00     -1441.44348238   6715.223112    0.99480    8.99244   -0.03414    0   2261.1   2474.2     start
    2      0.000D+00      0.240D-02     -1441.76638065   6716.648998    1.70712    4.92519   -0.02488    1   2338.7   4812.9     diag
    3      0.886D-02      0.168D-02     -1441.95239461   6714.213880    1.37885    6.25630   -0.02956    2   2350.1   7163.0     diag
    4      0.344D-02      0.310D-03     -1441.96480357   6715.424195    1.43252    5.96862   -0.03180    3   2344.7   9507.7     diag

-------------- next part --------------

 Primary working directories    : /scratch/edrisse
 Secondary working directories  : /scratch/edrisse
 Wavefunction directory         : /home/edrisse/wfu/
 Main file repository           : /scratch/edrisse/

 SHA1      : 2c68d29c09da70e1723824271fadde4bcd5f07a0
 ARCHNAME  : Linux/x86_64
 FC        : /usr/bin/gfortran
 FCVERSION : 4.4.6
 BLASLIB   : /usr/lib64/libblas.so.3.2.1
 id        : kaust

 Nodes     nprocs
 node1        1

 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=df  

 ***,
 memory,3000,MW
 basis=aug-cc-pvdz
 symmetry,nosym;
 geomtyp=xyz
 geometry={
       51
       trimer
       C1, 0.103700000000E+01, 0.602310000000E+01,-0.242000000000E-01
       C2, 0.305000000000E+00, 0.367180000000E+01, 0.500000000000E-03
       C3,-0.196890000000E+01, 0.313050000000E+01, 0.118000000000E-01
       C4,-0.234770000000E+01, 0.451270000000E+01, 0.400000000000E-03
       C5,-0.134740000000E+01, 0.542180000000E+01,-0.109000000000E-01
       N6,-0.460000000000E-01, 0.504620000000E+01,-0.114000000000E-01
       N7,-0.693600000000E+00, 0.276020000000E+01, 0.120000000000E-01
       N8,-0.290530000000E+01, 0.217420000000E+01, 0.227000000000E-01
       O9, 0.150270000000E+01, 0.339130000000E+01,-0.300000000000E-03
       H10, 0.166560000000E+01, 0.589940000000E+01, 0.855600000000E+00
       H11,-0.266260000000E+01, 0.117180000000E+01, 0.265000000000E-01
       H12,-0.338050000000E+01, 0.482310000000E+01, 0.400000000000E-03
       H13,-0.153630000000E+01, 0.648610000000E+01,-0.202000000000E-01
       H14, 0.608900000000E+00, 0.702260000000E+01,-0.322000000000E-01
       H15, 0.165980000000E+01, 0.588270000000E+01,-0.905500000000E+00
       H16,-0.387340000000E+01, 0.243600000000E+01, 0.233000000000E-01
       C17,-0.530160000000E+01,-0.473800000000E+00, 0.800000000000E-03
       C18,-0.100210000000E+01,-0.111840000000E+01, 0.340000000000E-01
       C19,-0.498250000000E+01,-0.298600000000E+01,-0.353000000000E-01
       C20,-0.314260000000E+01,-0.177550000000E+01, 0.140000000000E-02
       C21,-0.286580000000E+01,-0.313650000000E+01,-0.172000000000E-01
       C22,-0.149260000000E+01,-0.356320000000E+01,-0.104000000000E-01
       N23,-0.628600000000E+00,-0.243280000000E+01, 0.170000000000E-01
       N24,-0.285000000000E-01,-0.201100000000E+00, 0.628000000000E-01
       N25,-0.227840000000E+01,-0.733900000000E+00, 0.261000000000E-01
       N26,-0.403210000000E+01,-0.387230000000E+01,-0.399000000000E-01
       N27,-0.451180000000E+01,-0.168240000000E+01,-0.103000000000E-01
       O28,-0.102740000000E+01,-0.468510000000E+01,-0.242000000000E-01
       H29,-0.509940000000E+01, 0.114400000000E+00, 0.897400000000E+00
       H30, 0.954400000000E+00,-0.450500000000E+00, 0.476000000000E-01
       H31,-0.604130000000E+01,-0.319130000000E+01,-0.486000000000E-01
       H32,-0.509250000000E+01, 0.135900000000E+00,-0.879800000000E+00
       H33,-0.635550000000E+01,-0.743200000000E+00,-0.650000000000E-02
       H34, 0.370800000000E+00,-0.264390000000E+01, 0.244000000000E-01
       H35,-0.263200000000E+00, 0.786600000000E+00, 0.572000000000E-01
       C36, 0.474150000000E+01,-0.381570000000E+01, 0.580000000000E-02
       C37, 0.321080000000E+01,-0.189170000000E+01, 0.167000000000E-01
       C38, 0.402530000000E+01, 0.298100000000E+00,-0.115000000000E-01
       C39, 0.538340000000E+01,-0.160200000000E+00,-0.291000000000E-01
       C40, 0.558040000000E+01,-0.149870000000E+01,-0.229000000000E-01
       N41, 0.454460000000E+01,-0.236910000000E+01,-0.900000000000E-03
       N42, 0.300790000000E+01,-0.551300000000E+00, 0.104000000000E-01
       N43, 0.376180000000E+01, 0.161180000000E+01,-0.168000000000E-01
       O44, 0.230510000000E+01,-0.272000000000E+01, 0.370000000000E-01
       H45, 0.429440000000E+01,-0.425080000000E+01, 0.897300000000E+00
       H46, 0.281410000000E+01, 0.198060000000E+01,-0.640000000000E-02
       H47, 0.621730000000E+01, 0.523500000000E+00,-0.469000000000E-01
       H48, 0.656950000000E+01,-0.193470000000E+01,-0.353000000000E-01
       H49, 0.580840000000E+01,-0.402540000000E+01,-0.143000000000E-01
       H50, 0.425860000000E+01,-0.426330000000E+01,-0.860300000000E+00
       H51, 0.451500000000E+01, 0.227330000000E+01,-0.340000000000E-01
 }
 {df-hf;start,atden}

 Variables initialized (766), CPU time= 0.02 sec
 Commands  initialized (545), CPU time= 0.03 sec, 513 directives.
 Default parameters read. Elapsed time= 0.15 sec

 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2008

                                    Version 2012.1 linked 17 Jun 2013 14:02:29


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.32-279.el6.x86_64/node1(x86_64) 64 bit serial version                         DATE: 02-Jul-13          TIME: 10:46:38  
 **********************************************************************************************************************************

 SHA1:             2c68d29c09da70e1723824271fadde4bcd5f07a0
 **********************************************************************************************************************************

 Variable memory set to 3000000000 words,  buffer space   230000 words

 SETTING BASIS          =    AUG-CC-PVDZ
 SETTING GEOMTYP        =    XYZ
 ZSYMEL=NOSYM



 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S aug-cc-pVDZ          selected for orbital group  1
 Library entry C      P aug-cc-pVDZ          selected for orbital group  1
 Library entry C      D aug-cc-pVDZ          selected for orbital group  1
 Library entry N      S aug-cc-pVDZ          selected for orbital group  2
 Library entry N      P aug-cc-pVDZ          selected for orbital group  2
 Library entry N      D aug-cc-pVDZ          selected for orbital group  2
 Library entry O      S aug-cc-pVDZ          selected for orbital group  3
 Library entry O      P aug-cc-pVDZ          selected for orbital group  3
 Library entry O      D aug-cc-pVDZ          selected for orbital group  3
 Library entry H      S aug-cc-pVDZ          selected for orbital group  4
 Library entry H      P aug-cc-pVDZ          selected for orbital group  4

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700


 Point group  C1  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C1      6.00    1.959645998   11.382009462   -0.045731372
   2  C2      6.00    0.576366470    6.938696409    0.000944863
   3  C3      6.00   -3.720681780    5.915787654    0.022298768
   4  C4      6.00   -4.436510039    8.527767113    0.000755890
   5  C5      6.00   -2.546216989   10.245717139   -0.020598015
   6  N6      7.00   -0.086927402    9.535936004   -0.021542878
   7  N7      7.00   -1.310714045    5.216022068    0.022676714
   8  N8      7.00   -5.490221330    4.108642555    0.042896783
   9  O9      8.00    2.839691458    6.408628229   -0.000566918
  10  H10     1.00    3.147527844   11.148250340    1.616849678
  11  H11     1.00   -5.031584798    2.214381081    0.050077742
  12  H12     1.00   -6.388219187    9.114338104    0.000755890
  13  H13     1.00   -2.903186256   12.256952661   -0.038172468
  14  H14     1.00    1.150654241   13.270790731   -0.060849181
  15  H15     1.00    3.136567433   11.116691913   -1.711147012
  16  H16     1.00   -7.319665197    4.603372856    0.044030619
  17  C17     6.00  -10.018572058   -0.895352241    0.001511781
  18  C18     6.00   -1.893694556   -2.113469705    0.064250688
  19  C19     6.00   -9.415560450   -5.642722228   -0.066707332
  20  C20     6.00   -5.938653341   -3.355208746    0.002645617
  21  C21     6.00   -5.415577147   -5.927126011   -0.032503289
  22  C22     6.00   -2.820605224   -6.733472151   -0.019653152
  23  N23     7.00   -1.187881846   -4.597325733    0.032125344
  24  N24     7.00   -0.053857195   -0.380023925    0.118674801
  25  N25     7.00   -4.305552018   -1.386870008    0.049321852
  26  N26     7.00   -7.619564735   -7.317586499   -0.075400073
  27  N27     7.00   -8.526066360   -3.179275244   -0.019464179
  28  O28     8.00   -1.941504627   -8.853555898   -0.045731372
  29  H29     1.00   -9.636469435    0.216184669    1.695840230
  30  H30     1.00    1.803554620   -0.851321622    0.089950964
  31  H31     1.00  -11.416402478   -6.030683003   -0.091840690
  32  H32     1.00   -9.623430324    0.256813781   -1.662581050
  33  H33     1.00  -12.010154428   -1.404444461   -0.012283220
  34  H34     1.00    0.700710450   -4.996246919    0.046109318
  35  H35     1.00   -0.497375918    1.486458575    0.108092335
  36  C36     6.00    8.960136452   -7.210628000    0.010960412
  37  C37     6.00    6.067532663   -3.574794923    0.031558426
  38  C38     6.00    7.606714597    0.563327360   -0.021731851
  39  C39     6.00   10.173151656   -0.302734126   -0.054991030
  40  C40     6.00   10.545427704   -2.832132553   -0.043274728
  41  N41     7.00    8.588049377   -4.476950178   -0.001700754
  42  N42     7.00    5.684107231   -1.041806016    0.019653152
  43  N43     7.00    7.108771761    3.045860579   -0.031747399
  44  O44     8.00    4.356007706   -5.140055077    0.069919867
  45  H45     1.00    8.115239899   -8.032847839    1.695651258
  46  H46     1.00    5.317878306    3.742791576   -0.012094247
  47  H47     1.00   11.748994277    0.989271630   -0.088628156
  48  H48     1.00   12.414555820   -3.656053146   -0.066707332
  49  H49     1.00   10.976285262   -7.606903569   -0.027023084
  50  H50     1.00    8.047587703   -8.056469416   -1.625731391
  51  H51     1.00    8.532113483    4.295914415   -0.064250688

 Bond lengths in Bohr (Angstrom)

  1- 6  2.756271935   1-10  2.056667780   1-14  2.054797044   1-15  2.056488930   2- 6  2.680693562
       ( 1.458556290)       ( 1.088341716)       ( 1.087351765)       ( 1.088247072)       ( 1.418561937)

 2-7  2.555220544  2-9  2.324567607  3-4  2.708377907  3-7  2.509505231  3-8  2.529321630
     ( 1.352164476)     ( 1.230108198)     ( 1.433211862)     ( 1.327972974)     ( 1.338459361)

  4- 5  2.554411105   4-12  2.037948510   5- 6  2.559667054   5-13  2.042744292   8-11  1.949006302
       ( 1.351736139)       ( 1.078435904)       ( 1.354517468)       ( 1.080973723)       ( 1.031369715)

  8-16  1.895158099  17-27  2.728427667  17-29  2.062102231  17-32  2.062238707  17-33  2.055666687
       ( 1.002874474)       ( 1.443821738)       ( 1.091217504)       ( 1.091289723)       ( 1.087811960)

 18-23  2.582391214  18-24  2.528398263  18-25  2.518973284  19-21  4.010227157  19-26  2.455778186
       ( 1.366542575)       ( 1.337970736)       ( 1.332983252)       ( 2.122120814)       ( 1.299541846)

 19-27  2.619542460  19-31  2.038262512  20-21  2.624805244  20-25  2.558037527  20-27  2.593481747
       ( 1.386202168)       ( 1.078602067)       ( 1.388987113)       ( 1.353655159)       ( 1.372411432)

 21-22  2.717395538  21-26  2.606296565  22-23  2.689161238  22-28  2.295267528  23-34  1.930314618
       ( 1.437983786)       ( 1.379192742)       ( 1.423042838)       ( 1.214603264)       ( 1.021478502)

 24-30  1.916487732  24-35  1.918483195  36-41  2.758913469  36-45  2.056229291  36-49  2.055074961
       ( 1.014161629)       ( 1.015217583)       ( 1.459954129)       ( 1.088109677)       ( 1.087498832)

 36-50  2.055955490  37-41  2.677311111  37-42  2.561872284  37-44  2.319661318  38-39  2.708831454
       ( 1.087964788)       ( 1.416772021)       ( 1.355684425)       ( 1.227511902)       ( 1.433451869)

 38-42  2.504912166  38-43  2.531998926  39-40  2.556674232  39-47  2.038060425  40-41  2.557045821
       ( 1.325542429)       ( 1.339876125)       ( 1.352933735)       ( 1.078495127)       ( 1.353130371)

 40-48  2.042800565  43-46  1.921821643  43-51  1.894622051
       ( 1.081003501)       ( 1.016984213)       ( 1.002590809)

 Bond angles

  1-6-2  117.72778039   1-6-5  121.84860526   2-6-5  120.42361377   2-7-3  121.41503550

  3- 4- 5  116.94180833   3- 4-12  122.05255337   3- 8-11  121.99251671   3- 8-16  119.26450458

  4- 3- 7  121.51626028   4- 3- 8  120.27857368   4- 5- 6  121.63476321   4- 5-13  122.20321596

  5- 4-12  121.00563513   6- 1-10  110.22080125   6- 1-14  108.86794115   6- 1-15  110.22057672

  6- 2- 7  118.06850318   6- 2- 9  117.50585362   6- 5-13  116.16202003   7- 2- 9  124.42564308

  7- 3- 8  118.20516586  10- 1-14  109.74414039  10- 1-15  108.02610532  11- 8-16  118.74246254

 14- 1-15  109.75209572  17-27-19  126.98421770  17-27-20  127.04628396  18-23-22  126.75104609

 18-23-34  117.78114827  18-24-30  122.43329914  18-24-35  119.91170050  18-25-20  112.91872781

 19-21-20   74.44583225  19-21-22  166.80366063  19-21-26   36.31394200  19-26-21  104.74602435

 19-27-20  105.96949659  20-21-22  118.75050441  20-21-26  110.75977412  21-19-26   38.94003365

 21-19-27   74.20753542  21-19-31  164.95888653  21-20-25  128.82815753  21-20-27  105.37713552

 21-22-23  110.13143763  21-22-28  129.77570279  22-21-26  130.48972004  22-23-34  115.46780565

 23-18-24  117.43963104  23-18-25  122.62006459  23-22-28  120.09285951  24-18-25  119.94011108

 25-20-27  125.79470656  26-19-27  113.14756868  26-19-31  126.01885387  27-17-29  110.86512897

 27-17-32  110.89514468  27-17-33  108.82080056  27-19-31  120.83357548  29-17-32  109.04797374

 29-17-33  108.57390436  30-24-35  117.59539973  32-17-33  108.57723567  36-41-37  117.43828040

 36-41-40  122.28975944  37-41-40  120.27196010  37-42-38  121.24995484  38-39-40  117.01384967

 38-39-47  122.01107568  38-43-46  122.60047968  38-43-51  119.94888045  39-38-42  121.50127928

 39-38-43  119.98315067  39-40-41  121.66820442  39-40-48  122.15447197  40-39-47  120.97507090

 41-36-45  110.15455753  41-36-49  108.86211945  41-36-50  110.12883214  41-37-42  118.29474483

 41-37-44  117.86908797  41-40-48  116.17732306  42-37-44  123.83616640  42-38-43  118.51556907

 45-36-49  109.94699154  45-36-50  107.77880682  46-43-51  117.45044818  49-36-50  109.96243512

 NUCLEAR CHARGE:                  218
 NUMBER OF PRIMITIVE AOS:        1341
 NUMBER OF SYMMETRY AOS:         1281
 NUMBER OF CONTRACTIONS:          879   ( 879A   )
 NUMBER OF CORE ORBITALS:          30   (  30A   )
 NUMBER OF VALENCE ORBITALS:      141   ( 141A   )


 NUCLEAR REPULSION ENERGY 2861.69566726


 Eigenvalues of metric

         1 0.125E-05 0.202E-05 0.216E-05 0.251E-05 0.333E-05 0.431E-05 0.599E-05 0.819E-05


 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18       36.57       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *        11.53     11.04
 REAL TIME  *        11.82 SEC
 DISK USED  *        37.97 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:     109+  109-    SPACE SYMMETRY=1    SPIN SYMMETRY: Singlet 
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    4.36E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-12 (Initial)    1.00E-12 (Final)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 




 Basis set CC-PVDZ/JKFIT generated.      Number of basis functions:   2583 

 Orbital guess generated from atomic densities. Full valence occupancy:  171
 Coulomb and exchange fitting
 Thresholds for fitting:       THRAO_COUL= 1.0D-15    THRAO_EXCH= 1.0D-13    THRMO= 1.0D-12    THRPROD= 1.0D-12    THRASM= 1.0D-12
                               THR2HLF=    1.0D-12

 Molecular orbital dump at record        2100.2

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)  ORB.
    1      0.000D+00      0.000D+00     -1441.44348238   6715.223112    0.99480    8.99244   -0.03414    0   2271.4   2475.2     start
 ** On entry to DGESVD parameter number ** had an illegal value
 fehler 1 (0x1).
 PPIDD_Error: now exiting...



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