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Gamess-UK input/output files on SweGrid
Input file: xxxx.in file ed3 xxxx.ed3 file ftn058 xxxx.pun title Thiophene harmonic punch geometry angstrom 0.000000 0.000000 1.198638 16.0 S 0.000000 1.243024 -0.010683 6.0 C 0.000000 0.715224 -1.272668 6.0 C 0.000000 -1.243024 -0.010683 6.0 C 0.000000 -0.715224 -1.272668 6.0 C 0.000000 1.319531 -2.173349 1.0 H 0.000000 2.283992 0.284349 1.0 H 0.000000 -1.319531 -2.173349 1.0 H 0.000000 -2.283992 0.284349 1.0 H end basis cc-pVDZ scftype direct rhf enter
Output file: xxxx.out
ARMCI configured for 4 cluster nodes. Network protocol is 'TCP/IP Sockets'.
**********************************
**** GAMESS-UK Input Data Set ****
**********************************
>>>>> file ed3 xxxx.ed3
>>>>> file ftn058 xxxx.pun
>>>>> title
>>>>> Thiophene
>>>>> harmonic
>>>>> punch
>>>>> geometry angstrom
>>>>> 0.000000 0.000000 1.198638 16.0 S
>>>>> 0.000000 1.243024 -0.010683 6.0 C
>>>>> 0.000000 0.715224 -1.272668 6.0 C
>>>>> 0.000000 -1.243024 -0.010683 6.0 C
>>>>> 0.000000 -0.715224 -1.272668 6.0 C
>>>>> 0.000000 1.319531 -2.173349 1.0 H
>>>>> 0.000000 2.283992 0.284349 1.0 H
>>>>> 0.000000 -1.319531 -2.173349 1.0 H
>>>>> 0.000000 -2.283992 0.284349 1.0 H
>>>>> end
>>>>> basis cc-pVDZ
>>>>> scftype direct rhf
>>>>> enter
****************************************************************
* *
* === G A M E S S - U K === *
* *
* Generalised Atomic and Molecular Electronic Structure System *
* *
* === Generic version 7.0 === *
* *
****************************************************************
Hostname : n80.bluesmoke.nsc.liu.se
GAMESS-UK Executable: /usr/local/gamess-uk/GAMESS-UK-7.0_ga/bin/gamess-uk
Compiled on 16-08-2006 14:23 by jthomas
job name griduser
date Aug 17 2006
time 10:10:27
acct 1665
job time specified 60000 minutes
main store requested 600000000 real*8 words
shared memory used to hold global arrays instead of main memory array
lfn external file name status attributes
************************************************************************
ed3 xxxx.ed3 new sync keep node-0
ft58 xxxx.pun unknown formattd
TCGMSG/GA-Tools parallel implementation - node information:
----------------------------------------------------------
node pid hostname user version
root 9570 n80.bluesmok griduser Generic version 7.0 0.73
1 32523 n79.bluesmok griduser Generic version 7.0 1.46
2 25901 n78.bluesmok griduser Generic version 7.0 0.73
3 8498 n77.bluesmok griduser Generic version 7.0 1.46
print timings for root node
use parallel diagonaliser for matrices size 200 and above
use parallel diis solver for matrices 200 and above
use parallel mult2 for matrices 200 and above
use parallel orthog. for matrices 200 and above
chunk size based on 40 tasks/SCF cycle
i/o will be routed through node 0
******************************************************************************************
* *
* thiophene *
* *
******************************************************************************************
coordinates (a.u.) - prior to orientation
------------------------------------------------------------------------
atom x y z
1 s 0.000000 0.000000 2.265097 optimise
2 c 0.000000 2.348975 -0.020188 optimise
3 c 0.000000 1.351577 -2.404994 optimise
4 c 0.000000 -2.348975 -0.020188 optimise
5 c 0.000000 -1.351577 -2.404994 optimise
6 h 0.000000 2.493552 -4.107034 optimise
7 h 0.000000 4.316119 0.537342 optimise
8 h 0.000000 -2.493552 -4.107034 optimise
9 h 0.000000 -4.316119 0.537342 optimise
------------------------------------------------------------------------
---------------------
this is a startup job
---------------------
dump file on ed3 starting at block 1
scratch file on ed7 starting at block 1
--------------------------------------------------------------------------------------------------------
******************
molecular symmetry
******************
molecular point group cnv
order of principal axis 2
symmetry points :
point 1 : 0.0000000 0.0000000 0.0000000
point 2 : 0.0000000 0.0000000 1.0000000
point 3 : 0.0000000 1.0000000 0.0000000
directional parameter - parallel
--------------------------------------------------------------------------------------------------------
******************
molecular geometry
******************
****************************************
* basis selected is cc-pvdz *
****************************************
*******************************************************************************
* *
* atom atomic coordinates number of *
* charge x y z shells *
* *
*******************************************************************************
* *
* *
* s 16.0 0.0000000 0.0000000 -2.2650976 8 *
* s s s *
* s p p *
* p d *
* *
* *
* c 6.0 0.0000000 -2.3489748 0.0201878 6 *
* s s s *
* p p d *
* *
* *
* c 6.0 0.0000000 2.3489748 0.0201878 6 *
* s s s *
* p p d *
* *
* *
* c 6.0 0.0000000 -1.3515774 2.4049936 6 *
* s s s *
* p p d *
* *
* *
* c 6.0 0.0000000 1.3515774 2.4049936 6 *
* s s s *
* p p d *
* *
* *
* h 1.0 0.0000000 -2.4935520 4.1070339 3 *
* s s p *
* *
* *
* h 1.0 0.0000000 2.4935520 4.1070339 3 *
* s s p *
* *
* *
* h 1.0 0.0000000 -4.3161190 -0.5373419 3 *
* s s p *
* *
* *
* h 1.0 0.0000000 4.3161190 -0.5373419 3 *
* s s p *
* *
*******************************************************************************
*******************
molecular basis set
*******************
==============================
contracted primitive functions
==============================
atom shell type prim exponents contraction coefficients
=================================================================================================================
s
1 s 1 110800.000000 1.071837 ( 0.000248 )
1 s 2 16610.000000 2.002352 ( 0.001920 )
1 s 3 3781.000000 3.423350 ( 0.009962 )
1 s 4 1071.000000 5.376795 ( 0.040297 )
1 s 5 349.800000 7.413488 ( 0.128604 )
1 s 6 126.300000 8.148653 ( 0.303480 )
1 s 7 49.260000 5.584722 ( 0.421432 )
1 s 8 20.160000 1.564845 ( 0.230781 )
1 s 9 5.720000 0.047177 ( 0.017897 )
1 s 10 2.182000 -0.003807 ( -0.002975 )
1 s 11 0.432700 0.000323 ( 0.000850 )
2 s 12 110800.000000 -0.296460 ( -0.000069 )
2 s 13 16610.000000 -0.548596 ( -0.000528 )
2 s 14 3781.000000 -0.958203 ( -0.002797 )
2 s 15 1071.000000 -1.498587 ( -0.011265 )
2 s 16 349.800000 -2.234776 ( -0.038883 )
2 s 17 126.300000 -2.663737 ( -0.099502 )
2 s 18 49.260000 -2.639008 ( -0.199740 )
2 s 19 20.160000 -0.833964 ( -0.123360 )
2 s 20 5.720000 1.348756 ( 0.513194 )
2 s 21 2.182000 0.774498 ( 0.607120 )
2 s 22 0.432700 0.015041 ( 0.039675 )
3 s 23 110800.000000 0.158767 ( 0.000020 )
3 s 24 16610.000000 0.294858 ( 0.000153 )
3 s 25 3781.000000 0.512514 ( 0.000809 )
3 s 26 1071.000000 0.808700 ( 0.003290 )
3 s 27 349.800000 1.199776 ( 0.011297 )
3 s 28 126.300000 1.466198 ( 0.029639 )
3 s 29 49.260000 1.464529 ( 0.059985 )
3 s 30 20.160000 0.516253 ( 0.041325 )
3 s 31 5.720000 -1.007615 ( -0.207474 )
3 s 32 2.182000 -0.926179 ( -0.392889 )
3 s 33 0.432700 0.443321 ( 0.632840 )
4 s 34 0.157000 0.177760 ( 1.000000 )
5 p 35 399.700000 11.400870 ( 0.004475 )
5 p 36 94.190000 14.292185 ( 0.034171 )
5 p 37 29.750000 14.286046 ( 0.144250 )
5 p 38 10.770000 9.842877 ( 0.353928 )
5 p 39 4.119000 3.839904 ( 0.459085 )
5 p 40 1.625000 0.539732 ( 0.206383 )
5 p 41 0.472600 0.005705 ( 0.010214 )
6 p 42 399.700000 -5.136764 ( -0.001163 )
6 p 43 94.190000 -6.280303 ( -0.008657 )
6 p 44 29.750000 -6.714815 ( -0.039089 )
6 p 45 10.770000 -4.508502 ( -0.093463 )
6 p 46 4.119000 -2.147134 ( -0.147994 )
6 p 47 1.625000 0.136950 ( 0.030190 )
6 p 48 0.472600 0.544062 ( 0.561573 )
7 p 49 0.140700 0.122831 ( 1.000000 )
8 d 50 0.479000 0.453938 ( 1.000000 )
c
15 s 51 6665.000000 0.363584 ( 0.000692 )
15 s 52 1000.000000 0.674986 ( 0.005329 )
15 s 53 228.000000 1.131620 ( 0.027077 )
15 s 54 64.710000 1.653009 ( 0.101718 )
15 s 55 21.060000 1.923821 ( 0.274740 )
15 s 56 7.495000 1.447278 ( 0.448564 )
15 s 57 2.797000 0.439163 ( 0.285074 )
15 s 58 0.521500 0.006646 ( 0.015204 )
16 s 59 6665.000000 -0.154180 ( -0.000146 )
16 s 60 1000.000000 -0.293785 ( -0.001154 )
16 s 61 228.000000 -0.480896 ( -0.005725 )
16 s 62 64.710000 -0.761434 ( -0.023312 )
16 s 63 21.060000 -0.900104 ( -0.063955 )
16 s 64 7.495000 -0.972611 ( -0.149981 )
16 s 65 2.797000 -0.394042 ( -0.127262 )
16 s 66 0.521500 0.478394 ( 0.544529 )
17 s 67 0.159600 0.179964 ( 1.000000 )
18 p 68 9.439000 1.343737 ( 0.038109 )
18 p 69 2.002000 1.063168 ( 0.209480 )
18 p 70 0.545600 0.508232 ( 0.508557 )
19 p 71 0.151700 0.134950 ( 1.000000 )
20 d 72 0.550000 0.578155 ( 1.000000 )
c
27 s 73 6665.000000 0.363584 ( 0.000692 )
27 s 74 1000.000000 0.674986 ( 0.005329 )
27 s 75 228.000000 1.131620 ( 0.027077 )
27 s 76 64.710000 1.653009 ( 0.101718 )
27 s 77 21.060000 1.923821 ( 0.274740 )
27 s 78 7.495000 1.447278 ( 0.448564 )
27 s 79 2.797000 0.439163 ( 0.285074 )
27 s 80 0.521500 0.006646 ( 0.015204 )
28 s 81 6665.000000 -0.154180 ( -0.000146 )
28 s 82 1000.000000 -0.293785 ( -0.001154 )
28 s 83 228.000000 -0.480896 ( -0.005725 )
28 s 84 64.710000 -0.761434 ( -0.023312 )
28 s 85 21.060000 -0.900104 ( -0.063955 )
28 s 86 7.495000 -0.972611 ( -0.149981 )
28 s 87 2.797000 -0.394042 ( -0.127262 )
28 s 88 0.521500 0.478394 ( 0.544529 )
29 s 89 0.159600 0.179964 ( 1.000000 )
30 p 90 9.439000 1.343737 ( 0.038109 )
30 p 91 2.002000 1.063168 ( 0.209480 )
30 p 92 0.545600 0.508232 ( 0.508557 )
31 p 93 0.151700 0.134950 ( 1.000000 )
32 d 94 0.550000 0.578155 ( 1.000000 )
h
36 s 95 13.010000 0.163548 ( 0.019685 )
36 s 96 1.962000 0.277418 ( 0.137977 )
36 s 97 0.444600 0.315749 ( 0.478148 )
37 s 98 0.122000 0.147123 ( 1.000000 )
38 p 99 0.727000 0.956881 ( 1.000000 )
h
42 s 100 13.010000 0.163548 ( 0.019685 )
42 s 101 1.962000 0.277418 ( 0.137977 )
42 s 102 0.444600 0.315749 ( 0.478148 )
43 s 103 0.122000 0.147123 ( 1.000000 )
44 p 104 0.727000 0.956881 ( 1.000000 )
=================================================================================================================
total number of shells 44
total number of cartesian basis functions 99
total number of harmonic basis functions 94
number of electrons 44
charge of molecule 0
state multiplicity 1
number of occupied orbitals (alpha) 22
number of occupied orbitals (beta ) 22
total number of atoms 9
****************************************************
* JOB OPTIONS in EFFECT *
****************************************************
* RUN TYPE scf *
* SCF TYPE rhf *
* Molecular orbital starting point atoms *
* Route a-vectors to section 1 *
* Use Spherical Harmonic Gaussians *
****************************************************
* Direct-scf *** compute integrals each iteration **
****************************************************
* prefactor tolerance 0.10E-07 to iter 3 **
* 0.10E-07 to iter 6 **
* 0.10E-07 to iter 999 **
* delta density used when delta <= 0.10E-07 **
* delta factor for tolerance 0.10E+00 **
* integral magnitudes analysed (t/f) F **
****************************************************
******************************************************
* SCF CONVERGENCE CONTROLS in EFFECT *
******************************************************
* Wavefunction convergence 1.0e-5 *
* Level shifting *
* Level shifter = 1.000 to cycle 5 then 0.300 *
* Commence diis treatment at threshold of 0.10000 *
* Finish diis when residuum less than 0.100000E-09 *
******************************************************
****************************************************
* 2-electron integral options *
****************************************************
* prefactor tolerance for integrals 1.0e-20 *
* integral cutoff 1.0e- 9 *
* starting shells 1 1 1 1 *
* generate integrals in non-supermatrix form *
* apply schwarz inequality screening *
****************************************************
--------------------------------------------------------------------------------------------------------
===============================
bond lengths in bohr (angstrom)
===============================
1--2 3.2772262 1--3 3.2772262 2--4 2.5849759 2--8 2.0446261 3--5 2.5849759 3--9 2.0446261 4--5 2.7031548
(1.7342335) (1.7342335) (1.3679104) (1.0819696) (1.3679104) (1.0819696) (1.4304480)
4--6 2.0496456 5--7 2.0496456
(1.0846258) (1.0846258)
===========
bond angles
===========
1--2--4 111.516479 1--2--8 119.963542 1--3--5 111.516479 1--3--9 119.963542 2--1--3 91.574752 2--4--5 112.696145
2--4--6 123.444435 3--5--4 112.696145 3--5--7 123.444435 4--2--8 128.519979 4--5--7 123.859420 5--3--9 128.519979
5--4--6 123.859420
===============
dihedral angles
===============
3--1--2--4 0.000000 3--1--2--8 -180.000000 2--1--3--5 0.000000 2--1--3--9 180.000000 1--2--4--5 0.000000
1--2--4--6 -180.000000 8--2--4--5 180.000000 8--2--4--6 0.000000 1--3--5--4 0.000000 1--3--5--7 -180.000000
9--3--5--4 -180.000000 9--3--5--7 0.000000 2--4--5--3 0.000000 2--4--5--7 -180.000000 6--4--5--3 180.000000
6--4--5--7 0.000000
*********************************************************************************************************
* punchfile items requested *
*********************************************************************************************************
* run type *
* scf type *
* coordinates (single point or last point) *
* atom connectivity *
* basis set *
* wavefunction information from dumpfile section(s) 1 *
* comprising : *
* eigenvectors *
* molecular orbital occupations *
*********************************************************************************************************
*****************
vector generation
*****************
point group used for symmetry adaption: C2v
==================================================
irrep no. of symmetry adapted no. harmonic s.a.
basis functions basis functions
==================================================
1 40 37
2 14 14
3 34 32
4 11 11
==================================================
initial guess orbitals generated by superposition of atomic densities
***** total atomic energy -550.13927228 ***
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
commence 2-electron integral evaluation at 0.44 seconds
end of 2-electron integral evaluation at 0.78 seconds
***************************************
direct closed-shell rhf scf calculation - v1.1
***************************************
output section 171 to block 370
section length 4
----- nuclear energy ----- = 201.738137703481
use symmetry adapted jacobi diagonalisation
convergence data
================
maximum number of iterations = 50
method of convergence = 5
convergence criterion =1.0e- 5
punch out option = 0
integral prefactor tolerance = 0.10E-07
*************************
using full density matrix
dlnmxd = 0.7055815427
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 0.81 seconds
end of 2-electron integral evaluation at 1.97 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
1 1 -551.26433237 -753.00247007 -753.00247007 0.04461489 1.000 1.000 0.000000000
*************************
using full density matrix
dlnmxd = 0.7053674670
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 1.99 seconds
end of 2-electron integral evaluation at 3.15 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
2 2 -551.30267111 -753.04080881 -0.03833873 0.02467195 1.000 1.000 0.000000000
*************************
using full density matrix
dlnmxd = 0.7055012641
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 3.16 seconds
end of 2-electron integral evaluation at 4.38 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
3 3 -551.31226625 -753.05040395 -0.00959514 0.01588641 1.000 0.000 0.000000000
*************************
using full density matrix
dlnmxd = 0.7057960582
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 4.39 seconds
end of 2-electron integral evaluation at 5.55 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
4 0 -551.31703794 -753.05517564 -0.00477169 0.00996432 0.000 0.000 0.001153096
*************************
using full density matrix
dlnmxd = 0.7060220374
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 5.57 seconds
end of 2-electron integral evaluation at 6.80 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
5 1 -551.32061298 -753.05875068 -0.00357504 0.00414631 0.000 0.000 0.000125727
*************************
using full density matrix
dlnmxd = 0.7058970437
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 6.82 seconds
end of 2-electron integral evaluation at 8.01 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
6 2 -551.32079519 -753.05893289 -0.00018221 0.00142343 0.000 0.000 0.000021149
*************************
using full density matrix
dlnmxd = 0.7059082367
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 8.05 seconds
end of 2-electron integral evaluation at 9.21 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
7 3 -551.32082731 -753.05896501 -0.00003212 0.00050129 0.000 0.000 0.000002276
*************************
using full density matrix
dlnmxd = 0.7058956372
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 9.23 seconds
end of 2-electron integral evaluation at 10.42 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
8 4 -551.32083343 -753.05897113 -0.00000612 0.00027417 0.000 0.000 0.000000219
*************************
using full density matrix
dlnmxd = 0.7059007745
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 10.45 seconds
end of 2-electron integral evaluation at 11.59 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
9 5 -551.32083431 -753.05897201 -0.00000089 0.00009582 0.000 0.000 0.000000050
*************************
using full density matrix
dlnmxd = 0.7059027534
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 11.61 seconds
end of 2-electron integral evaluation at 12.82 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
10 6 -551.32083442 -753.05897213 -0.00000011 0.00001561 0.000 0.000 0.000000012
*************************
using full density matrix
dlnmxd = 0.7059026199
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 12.85 seconds
end of 2-electron integral evaluation at 14.06 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
11 7 -551.32083443 -753.05897214 -0.00000001 0.00001353 0.000 0.000 0.000000001
*************************
using full density matrix
dlnmxd = 0.7059027604
dlntol = 18.4206807440
*************************
commence 2-electron integral evaluation at 14.07 seconds
end of 2-electron integral evaluation at 15.22 seconds
=======================================================================================================
cycle total electronic e conv. tester virtual damping diis
energy energy shift
=======================================================================================================
12 8 -551.32083443 -753.05897214 0.00000000 0.00000079 0.000 0.000 0.000000000
----------------
energy converged
----------------
--------------
final energies after 12 cycles at 15.25 seconds
--------------
electronic energy -753.0589721380
nuclear energy 201.7381377035
total energy -551.3208344345
convergence on density 0.0000017850
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CONVERGENCE / TESTER ANALYSIS From DIIS
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Iter. Tester (domo/vmo) Tester (domo/vmo)
1 0.0446149 ( 13 40) (*) 0.0446149 ( 13 40)
2 0.0246719 ( 14 42) (*) 0.0246719 ( 14 42)
3 0.0158864 ( 18 24) (*) 0.0158864 ( 18 24)
4 0.0152363 ( 19 24) 0.0099643 ( 19 24) (*)
5 0.0039458 ( 21 23) 0.0041463 ( 21 23) (*)
6 0.0022347 ( 21 23) 0.0014234 ( 21 23) (*)
7 0.0010002 ( 21 23) 0.0005013 ( 22 26) (*)
8 0.0002516 ( 22 26) 0.0002742 ( 22 26) (*)
9 0.0001032 ( 22 26) 0.0000958 ( 22 26) (*)
10 0.0000185 ( 22 26) 0.0000156 ( 22 26) (*)
11 0.0000241 ( 22 26) 0.0000135 ( 22 26) (*)
12 0.0000023 ( 22 26) 0.0000008 ( 22 26) (*)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
========================================================
m.o. irrep orbital orbital orbital
energy (a.u.) energy (e.v.) occupancy
========================================================
1 1 -91.97838997 -2502.8838 2.0000
2 3 -11.26687988 -306.5904 2.0000
3 1 -11.26685237 -306.5896 2.0000
4 1 -11.24382141 -305.9629 2.0000
5 3 -11.24286482 -305.9369 2.0000
6 1 -8.98180556 -244.4097 2.0000
7 3 -6.66337072 -181.3213 2.0000
8 1 -6.66235463 -181.2937 2.0000
9 2 -6.66052563 -181.2439 2.0000
10 1 -1.16668479 -31.7474 2.0000
11 3 -0.98249864 -26.7354 2.0000
12 1 -0.98169760 -26.7136 2.0000
13 1 -0.76577912 -20.8381 2.0000
14 3 -0.74726062 -20.3342 2.0000
15 1 -0.69345170 -18.8700 2.0000
16 3 -0.57430116 -15.6277 2.0000
17 1 -0.54798383 -14.9115 2.0000
18 3 -0.52219023 -14.2097 2.0000
19 2 -0.51763624 -14.0857 2.0000
20 1 -0.47035780 -12.7992 2.0000
21 2 -0.34340469 -9.3446 2.0000
22 4 -0.32573760 -8.8639 2.0000
23 2 0.12473176 3.3942 0.0000
24 1 0.19222479 5.2308 0.0000
25 3 0.19284766 5.2477 0.0000
26 4 0.22017612 5.9914 0.0000
27 3 0.23161809 6.3027 0.0000
28 1 0.23250895 6.3270 0.0000
29 3 0.26207598 7.1315 0.0000
30 1 0.28352483 7.7152 0.0000
31 1 0.40941756 11.1409 0.0000
32 3 0.44010623 11.9760 0.0000
33 1 0.54325271 14.7828 0.0000
34 3 0.58850510 16.0142 0.0000
35 1 0.60267814 16.3999 0.0000
36 1 0.64885704 17.6565 0.0000
37 2 0.67613494 18.3987 0.0000
38 1 0.68826374 18.7288 0.0000
39 3 0.69587117 18.9358 0.0000
40 2 0.69658324 18.9552 0.0000
41 3 0.71889992 19.5625 0.0000
42 4 0.72228958 19.6547 0.0000
43 1 0.73738259 20.0654 0.0000
44 2 0.80196789 21.8229 0.0000
45 4 0.80429268 21.8861 0.0000
46 3 0.81610554 22.2076 0.0000
47 2 0.84277625 22.9333 0.0000
48 4 0.86753453 23.6070 0.0000
49 1 0.87658717 23.8534 0.0000
50 3 0.92173336 25.0819 0.0000
51 1 0.93423307 25.4220 0.0000
52 3 0.97783065 26.6084 0.0000
53 1 0.98528504 26.8112 0.0000
54 3 1.07972049 29.3810 0.0000
55 1 1.10572991 30.0887 0.0000
56 2 1.14206111 31.0774 0.0000
57 3 1.16362385 31.6641 0.0000
58 1 1.21435655 33.0446 0.0000
59 2 1.22345371 33.2922 0.0000
60 3 1.24600903 33.9060 0.0000
61 4 1.28072844 34.8507 0.0000
62 1 1.31267143 35.7200 0.0000
63 3 1.34650573 36.6406 0.0000
64 1 1.40989130 38.3655 0.0000
65 4 1.52206951 41.4180 0.0000
66 3 1.53536804 41.7799 0.0000
67 2 1.58772808 43.2047 0.0000
68 1 1.63418931 44.4690 0.0000
69 4 1.74252109 47.4169 0.0000
70 1 1.75291691 47.6998 0.0000
71 1 1.82104811 49.5537 0.0000
72 3 1.83804143 50.0161 0.0000
73 2 1.87143676 50.9249 0.0000
74 1 1.92397048 52.3544 0.0000
75 2 1.93884802 52.7593 0.0000
76 3 1.95322403 53.1504 0.0000
77 4 2.01132234 54.7314 0.0000
78 3 2.02362558 55.0662 0.0000
79 1 2.08620707 56.7691 0.0000
80 3 2.09708221 57.0651 0.0000
81 2 2.21976927 60.4036 0.0000
82 4 2.22446852 60.5315 0.0000
83 1 2.23213114 60.7400 0.0000
84 3 2.26718607 61.6939 0.0000
85 3 2.33873176 63.6408 0.0000
86 1 2.42514232 65.9921 0.0000
87 4 2.45565377 66.8224 0.0000
88 1 2.69358902 73.2970 0.0000
89 3 2.69540449 73.3464 0.0000
90 1 2.74225618 74.6213 0.0000
91 3 2.85875676 77.7915 0.0000
92 3 2.94969714 80.2661 0.0000
93 1 3.05940761 83.2515 0.0000
94 3 3.57008654 97.1479 0.0000
========================================================
======================================================================================
SYMMETRY ASSIGNMENT
======================================================================================
E level m.o. symmetry orbital orbital degeneracy occupancy
energy (a.u.) energy (e.v)
======================================================================================
1 1 - 1 1 a1 -91.97838997 -2502.8838 1 2.000000
2 2 - 2 1 b2 -11.26687988 -306.5904 1 2.000000
3 3 - 3 2 a1 -11.26685237 -306.5896 1 2.000000
4 4 - 4 3 a1 -11.24382141 -305.9629 1 2.000000
5 5 - 5 2 b2 -11.24286482 -305.9369 1 2.000000
6 6 - 6 4 a1 -8.98180556 -244.4097 1 2.000000
7 7 - 7 3 b2 -6.66337072 -181.3213 1 2.000000
8 8 - 8 5 a1 -6.66235463 -181.2937 1 2.000000
9 9 - 9 1 b1 -6.66052563 -181.2439 1 2.000000
10 10 - 10 6 a1 -1.16668479 -31.7474 1 2.000000
11 11 - 11 4 b2 -0.98249864 -26.7354 1 2.000000
12 12 - 12 7 a1 -0.98169760 -26.7136 1 2.000000
13 13 - 13 8 a1 -0.76577912 -20.8381 1 2.000000
14 14 - 14 5 b2 -0.74726062 -20.3342 1 2.000000
15 15 - 15 9 a1 -0.69345170 -18.8700 1 2.000000
16 16 - 16 6 b2 -0.57430116 -15.6277 1 2.000000
17 17 - 17 10 a1 -0.54798383 -14.9115 1 2.000000
18 18 - 18 7 b2 -0.52219023 -14.2097 1 2.000000
19 19 - 19 2 b1 -0.51763624 -14.0857 1 2.000000
20 20 - 20 11 a1 -0.47035780 -12.7992 1 2.000000
21 21 - 21 3 b1 -0.34340469 -9.3446 1 2.000000
22 22 - 22 1 a2 -0.32573760 -8.8639 1 2.000000
23 23 - 23 4 b1 0.12473176 3.3942 1 0.000000
24 24 - 24 12 a1 0.19222479 5.2308 1 0.000000
25 25 - 25 8 b2 0.19284766 5.2477 1 0.000000
26 26 - 26 2 a2 0.22017612 5.9914 1 0.000000
27 27 - 27 9 b2 0.23161809 6.3027 1 0.000000
28 28 - 28 13 a1 0.23250895 6.3270 1 0.000000
29 29 - 29 10 b2 0.26207598 7.1315 1 0.000000
30 30 - 30 14 a1 0.28352483 7.7152 1 0.000000
31 31 - 31 15 a1 0.40941756 11.1409 1 0.000000
32 32 - 32 11 b2 0.44010623 11.9760 1 0.000000
33 33 - 33 16 a1 0.54325271 14.7828 1 0.000000
34 34 - 34 12 b2 0.58850510 16.0142 1 0.000000
35 35 - 35 17 a1 0.60267814 16.3999 1 0.000000
36 36 - 36 18 a1 0.64885704 17.6565 1 0.000000
37 37 - 37 5 b1 0.67613494 18.3987 1 0.000000
38 38 - 38 19 a1 0.68826374 18.7288 1 0.000000
39 39 - 39 13 b2 0.69587117 18.9358 1 0.000000
40 40 - 40 6 b1 0.69658324 18.9552 1 0.000000
41 41 - 41 14 b2 0.71889992 19.5625 1 0.000000
42 42 - 42 3 a2 0.72228958 19.6547 1 0.000000
43 43 - 43 20 a1 0.73738259 20.0654 1 0.000000
44 44 - 44 7 b1 0.80196789 21.8229 1 0.000000
45 45 - 45 4 a2 0.80429268 21.8861 1 0.000000
46 46 - 46 15 b2 0.81610554 22.2076 1 0.000000
47 47 - 47 8 b1 0.84277625 22.9333 1 0.000000
48 48 - 48 5 a2 0.86753453 23.6070 1 0.000000
49 49 - 49 21 a1 0.87658717 23.8534 1 0.000000
50 50 - 50 16 b2 0.92173336 25.0819 1 0.000000
51 51 - 51 22 a1 0.93423307 25.4220 1 0.000000
52 52 - 52 17 b2 0.97783065 26.6084 1 0.000000
53 53 - 53 23 a1 0.98528504 26.8112 1 0.000000
54 54 - 54 18 b2 1.07972049 29.3810 1 0.000000
55 55 - 55 24 a1 1.10572991 30.0887 1 0.000000
56 56 - 56 9 b1 1.14206111 31.0774 1 0.000000
57 57 - 57 19 b2 1.16362385 31.6641 1 0.000000
58 58 - 58 25 a1 1.21435655 33.0446 1 0.000000
59 59 - 59 10 b1 1.22345371 33.2922 1 0.000000
60 60 - 60 20 b2 1.24600903 33.9060 1 0.000000
61 61 - 61 6 a2 1.28072844 34.8507 1 0.000000
62 62 - 62 26 a1 1.31267143 35.7200 1 0.000000
63 63 - 63 21 b2 1.34650573 36.6406 1 0.000000
64 64 - 64 27 a1 1.40989130 38.3655 1 0.000000
65 65 - 65 7 a2 1.52206951 41.4180 1 0.000000
66 66 - 66 22 b2 1.53536804 41.7799 1 0.000000
67 67 - 67 11 b1 1.58772808 43.2047 1 0.000000
68 68 - 68 28 a1 1.63418931 44.4690 1 0.000000
69 69 - 69 8 a2 1.74252109 47.4169 1 0.000000
70 70 - 70 29 a1 1.75291691 47.6998 1 0.000000
71 71 - 71 30 a1 1.82104811 49.5537 1 0.000000
72 72 - 72 23 b2 1.83804143 50.0161 1 0.000000
73 73 - 73 12 b1 1.87143676 50.9249 1 0.000000
74 74 - 74 31 a1 1.92397048 52.3544 1 0.000000
75 75 - 75 13 b1 1.93884802 52.7593 1 0.000000
76 76 - 76 24 b2 1.95322403 53.1504 1 0.000000
77 77 - 77 9 a2 2.01132234 54.7314 1 0.000000
78 78 - 78 25 b2 2.02362558 55.0662 1 0.000000
79 79 - 79 32 a1 2.08620707 56.7691 1 0.000000
80 80 - 80 26 b2 2.09708221 57.0651 1 0.000000
81 81 - 81 14 b1 2.21976927 60.4036 1 0.000000
82 82 - 82 10 a2 2.22446852 60.5315 1 0.000000
83 83 - 83 33 a1 2.23213114 60.7400 1 0.000000
84 84 - 84 27 b2 2.26718607 61.6939 1 0.000000
85 85 - 85 28 b2 2.33873176 63.6408 1 0.000000
86 86 - 86 34 a1 2.42514232 65.9921 1 0.000000
87 87 - 87 11 a2 2.45565377 66.8224 1 0.000000
88 88 - 88 35 a1 2.69358902 73.2970 1 0.000000
89 89 - 89 29 b2 2.69540449 73.3464 1 0.000000
90 90 - 90 36 a1 2.74225618 74.6213 1 0.000000
91 91 - 91 30 b2 2.85875676 77.7915 1 0.000000
92 92 - 92 31 b2 2.94969714 80.2661 1 0.000000
93 93 - 93 37 a1 3.05940761 83.2515 1 0.000000
94 94 - 94 32 b2 3.57008654 97.1479 1 0.000000
======================================================================================
---------------------------------------------------------------------------
Number of orbitals belonging to irreps of this group
---------------------------------------------------------------------------
37 a1 11 a2 14 b1 32 b2
---------------------------------------------------------------------------
Symmetry assignment was successfull.
Degeneracy criterium used was .500E-05 a.u.
--------------------------------------------------------------------------------------------------------
------------
eigenvectors
------------
-91.9784 -11.2669 -11.2669 -11.2438 -11.2429 -8.9818 -6.6634 -6.6624 -6.6605 -1.1667
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25 2 c z -0.0584 -0.1353 0.0607 -0.1882 0.1024 0.1374 0.1733 -0.1997 0.0000 -0.1786
26 2 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1391 0.0000
27 2 c y -0.0332 0.0244 -0.0288 0.0147 0.0686 0.1193 0.0533 0.1092 0.0000 0.0532
28 2 c z -0.0208 -0.0313 0.0101 -0.0641 0.0313 0.0689 0.0849 -0.0899 0.0000 -0.0713
29 2 c xx 0.0102 -0.0034 -0.0022 -0.0035 -0.0042 -0.0011 0.0014 -0.0041 0.0000 -0.0056
30 2 c yy 0.0021 0.0050 -0.0001 0.0084 0.0081 -0.0040 -0.0170 -0.0115 0.0000 0.0123
31 2 c zz -0.0123 -0.0016 0.0023 -0.0049 -0.0039 0.0051 0.0155 0.0155 0.0000 -0.0066
32 2 c xy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000
33 2 c xz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000
34 2 c yz -0.0039 -0.0227 0.0086 -0.0065 0.0078 0.0019 -0.0110 -0.0243 0.0000 -0.0218
35 3 c s -0.0161 -0.0031 -0.0081 0.0058 0.0023 -0.0013 0.0016 -0.0005 0.0000 0.0010
36 3 c s 0.2519 0.0390 0.1849 -0.1061 0.0119 -0.0597 -0.0067 0.0213 0.0000 0.0389
37 3 c s 0.1968 0.0436 0.1672 -0.1418 -0.0035 -0.0946 -0.0170 -0.0226 0.0000 0.0623
38 3 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2241 0.0000
39 3 c y -0.0098 -0.0222 0.1393 -0.0585 -0.1737 0.2499 -0.1204 0.1943 0.0000 -0.1104
40 3 c z 0.0584 -0.1353 0.0607 0.1882 0.1024 -0.1374 0.1733 0.1997 0.0000 -0.1786
41 3 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1391 0.0000
42 3 c y -0.0332 -0.0244 0.0288 0.0147 -0.0686 0.1193 -0.0533 0.1092 0.0000 -0.0532
43 3 c z 0.0208 -0.0313 0.0101 0.0641 0.0313 -0.0689 0.0849 0.0899 0.0000 -0.0713
44 3 c xx -0.0102 -0.0034 -0.0022 0.0035 -0.0042 0.0011 0.0014 0.0041 0.0000 -0.0056
45 3 c yy -0.0021 0.0050 -0.0001 -0.0084 0.0081 0.0040 -0.0170 0.0115 0.0000 0.0123
46 3 c zz 0.0123 -0.0016 0.0023 0.0049 -0.0039 -0.0051 0.0155 -0.0155 0.0000 -0.0066
47 3 c xy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000
48 3 c xz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000
49 3 c yz -0.0039 0.0227 -0.0086 -0.0065 -0.0078 0.0019 0.0110 -0.0243 0.0000 0.0218
50 4 c s 0.0111 0.0153 0.0024 0.0099 0.0044 0.0032 -0.0019 -0.0015 0.0000 0.0005
51 4 c s -0.1624 -0.2095 -0.0715 -0.1771 -0.0243 0.0147 -0.0169 0.0288 0.0000 -0.0503
52 4 c s -0.0838 -0.1532 -0.0560 -0.2083 -0.0482 -0.0356 -0.0337 0.0164 0.0000 -0.0680
53 4 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2139 0.0000
54 4 c y 0.0943 -0.0640 -0.1596 0.1107 0.0860 0.0247 -0.3646 -0.0027 0.0000 -0.0532
55 4 c z 0.0802 -0.0184 -0.1237 -0.0453 -0.2415 -0.2513 -0.0459 0.1519 0.0000 0.1411
56 4 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000
57 4 c y 0.0283 -0.0279 -0.0595 -0.0025 0.0238 0.0221 -0.1401 -0.0155 0.0000 -0.0249
58 4 c z 0.0209 0.0106 -0.0312 0.0163 -0.0761 -0.0603 -0.0097 0.0770 0.0000 0.0768
59 4 c xx 0.0040 0.0090 0.0028 0.0024 -0.0020 0.0011 0.0017 0.0017 0.0000 -0.0004
60 4 c yy 0.0117 -0.0162 -0.0113 0.0054 -0.0024 -0.0110 -0.0227 -0.0099 0.0000 -0.0096
61 4 c zz -0.0157 0.0072 0.0085 -0.0078 0.0044 0.0099 0.0210 0.0082 0.0000 0.0100
62 4 c xy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0000
63 4 c xz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0000
64 4 c yz -0.0123 -0.0030 0.0077 0.0043 -0.0046 0.0215 -0.0030 -0.0292 0.0000 -0.0075
65 5 c s -0.0111 0.0153 0.0024 -0.0099 0.0044 -0.0032 -0.0019 0.0015 0.0000 0.0005
66 5 c s 0.1624 -0.2095 -0.0715 0.1771 -0.0243 -0.0147 -0.0169 -0.0288 0.0000 -0.0503
67 5 c s 0.0838 -0.1532 -0.0560 0.2083 -0.0482 0.0356 -0.0337 -0.0164 0.0000 -0.0680
68 5 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2139 0.0000
69 5 c y 0.0943 0.0640 0.1596 0.1107 -0.0860 0.0247 0.3646 -0.0027 0.0000 0.0532
70 5 c z -0.0802 -0.0184 -0.1237 0.0453 -0.2415 0.2513 -0.0459 -0.1519 0.0000 0.1411
71 5 c x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1212 0.0000
72 5 c y 0.0283 0.0279 0.0595 -0.0025 -0.0238 0.0221 0.1401 -0.0155 0.0000 0.0249
73 5 c z -0.0209 0.0106 -0.0312 -0.0163 -0.0761 0.0603 -0.0097 -0.0770 0.0000 0.0768
74 5 c xx -0.0040 0.0090 0.0028 -0.0024 -0.0020 -0.0011 0.0017 -0.0017 0.0000 -0.0004
75 5 c yy -0.0117 -0.0162 -0.0113 -0.0054 -0.0024 0.0110 -0.0227 0.0099 0.0000 -0.0096
76 5 c zz 0.0157 0.0072 0.0085 0.0078 0.0044 -0.0099 0.0210 -0.0082 0.0000 0.0100
77 5 c xy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0000
78 5 c xz 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0000
79 5 c yz -0.0123 0.0030 -0.0077 0.0043 0.0046 0.0215 0.0030 -0.0292 0.0000 0.0075
80 6 h s -0.0752 -0.0968 -0.0553 -0.1865 -0.2067 -0.1909 0.1425 0.1490 0.0000 0.1110
81 6 h s -0.0079 -0.0151 -0.0161 -0.0567 -0.0564 -0.0806 0.0595 0.0668 0.0000 0.0538
82 6 h x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000
83 6 h y -0.0037 -0.0095 -0.0058 -0.0087 -0.0108 -0.0110 -0.0023 0.0058 0.0000 0.0024
84 6 h z 0.0110 0.0101 0.0026 0.0159 0.0143 0.0059 -0.0124 -0.0050 0.0000 -0.0044
85 7 h s 0.0752 -0.0968 -0.0553 0.1865 -0.2067 0.1909 0.1425 -0.1490 0.0000 0.1110
86 7 h s 0.0079 -0.0151 -0.0161 0.0567 -0.0564 0.0806 0.0595 -0.0668 0.0000 0.0538
87 7 h x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000
88 7 h y -0.0037 0.0095 0.0058 -0.0087 0.0108 -0.0110 0.0023 0.0058 0.0000 -0.0024
89 7 h z -0.0110 0.0101 0.0026 -0.0159 0.0143 -0.0059 -0.0124 0.0050 0.0000 -0.0044
90 8 h s -0.1168 0.0306 0.1993 0.1465 -0.1411 -0.2013 -0.1612 -0.1467 0.0000 -0.0313
91 8 h s -0.0207 0.0083 0.0445 0.0403 -0.0330 -0.0652 -0.0640 -0.0613 0.0000 -0.0229
92 8 h x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000
93 8 h y -0.0146 0.0054 0.0189 0.0133 -0.0135 -0.0138 -0.0091 -0.0069 0.0000 -0.0010
94 8 h z -0.0049 -0.0028 0.0076 0.0012 -0.0018 -0.0023 -0.0005 -0.0081 0.0000 -0.0071
95 9 h s 0.1168 0.0306 0.1993 -0.1465 -0.1411 0.2013 -0.1612 0.1467 0.0000 -0.0313
96 9 h s 0.0207 0.0083 0.0445 -0.0403 -0.0330 0.0652 -0.0640 0.0613 0.0000 -0.0229
97 9 h x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000
98 9 h y -0.0146 -0.0054 -0.0189 0.0133 0.0135 -0.0138 0.0091 -0.0069 0.0000 0.0010
99 9 h z 0.0049 -0.0028 0.0076 -0.0012 -0.0018 0.0023 -0.0005 0.0081 0.0000 -0.0071
-0.3434 -0.3257 0.1247 0.1922 0.1928 0.2202 0.2316
21 22 23 24 25 26 27
1 1 s s 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0000
2 1 s s 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 0.0000
3 1 s s 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000
4 1 s s 0.0000 0.0000 0.0000 -0.1348 0.0000 0.0000 0.0000
5 1 s x 0.0018 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000
6 1 s y 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0060
7 1 s z 0.0000 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000
8 1 s x -0.4260 0.0000 0.2151 0.0000 0.0000 0.0000 0.0000
9 1 s y 0.0000 0.0000 0.0000 0.0000 0.1944 0.0000 -0.0936
10 1 s z 0.0000 0.0000 0.0000 0.0210 0.0000 0.0000 0.0000
11 1 s x -0.4465 0.0000 0.4835 0.0000 0.0000 0.0000 0.0000
12 1 s y 0.0000 0.0000 0.0000 0.0000 1.0441 0.0000 -0.3790
13 1 s z 0.0000 0.0000 0.0000 -0.1914 0.0000 0.0000 0.0000
14 1 s xx 0.0000 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000
15 1 s yy 0.0000 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0000
16 1 s zz 0.0000 0.0000 0.0000 0.0290 0.0000 0.0000 0.0000
17 1 s xy 0.0000 0.0601 0.0000 0.0000 0.0000 0.1103 0.0000
18 1 s xz -0.0080 0.0000 -0.0727 0.0000 0.0000 0.0000 0.0000
19 1 s yz 0.0000 0.0000 0.0000 0.0000 -0.1367 0.0000 0.0737
20 2 c s 0.0000 0.0000 0.0000 0.0171 -0.0298 0.0000 -0.0096
21 2 c s 0.0000 0.0000 0.0000 -0.0536 0.1059 0.0000 -0.0249
22 2 c s 0.0000 0.0000 0.0000 -0.5930 1.2362 0.0000 0.4880
23 2 c x 0.0358 -0.3400 -0.3111 0.0000 0.0000 -0.1761 0.0000
24 2 c y 0.0000 0.0000 0.0000 0.0943 0.0356 0.0000 -0.1750
25 2 c z 0.0000 0.0000 0.0000 0.0340 -0.1691 0.0000 0.0325
26 2 c x 0.0222 -0.2989 -0.5559 0.0000 0.0000 -0.5109 0.0000
27 2 c y 0.0000 0.0000 0.0000 0.4201 -0.2032 0.0000 -0.5811
28 2 c z 0.0000 0.0000 0.0000 0.2110 -0.4106 0.0000 -0.0526
29 2 c xx 0.0000 0.0000 0.0000 0.0018 -0.0055 0.0000 -0.0059
30 2 c yy 0.0000 0.0000 0.0000 0.0069 0.0228 0.0000 0.0020
31 2 c zz 0.0000 0.0000 0.0000 -0.0087 -0.0173 0.0000 0.0039
32 2 c xy -0.0046 -0.0131 0.0059 0.0000 0.0000 -0.0004 0.0000
33 2 c xz 0.0315 -0.0093 0.0060 0.0000 0.0000 0.0402 0.0000
34 2 c yz 0.0000 0.0000 0.0000 0.0005 0.0040 0.0000 0.0062
35 3 c s 0.0000 0.0000 0.0000 0.0171 0.0298 0.0000 0.0096
36 3 c s 0.0000 0.0000 0.0000 -0.0536 -0.1059 0.0000 0.0249
37 3 c s 0.0000 0.0000 0.0000 -0.5930 -1.2362 0.0000 -0.4880
38 3 c x 0.0358 0.3400 -0.3111 0.0000 0.0000 0.1761 0.0000
39 3 c y 0.0000 0.0000 0.0000 -0.0943 0.0356 0.0000 -0.1750
40 3 c z 0.0000 0.0000 0.0000 0.0340 0.1691 0.0000 -0.0325
41 3 c x 0.0222 0.2989 -0.5559 0.0000 0.0000 0.5109 0.0000
42 3 c y 0.0000 0.0000 0.0000 -0.4201 -0.2032 0.0000 -0.5811
43 3 c z 0.0000 0.0000 0.0000 0.2110 0.4106 0.0000 0.0526
44 3 c xx 0.0000 0.0000 0.0000 0.0018 0.0055 0.0000 0.0059
45 3 c yy 0.0000 0.0000 0.0000 0.0069 -0.0228 0.0000 -0.0020
46 3 c zz 0.0000 0.0000 0.0000 -0.0087 0.0173 0.0000 -0.0039
47 3 c xy 0.0046 -0.0131 -0.0059 0.0000 0.0000 -0.0004 0.0000
48 3 c xz 0.0315 0.0093 0.0060 0.0000 0.0000 -0.0402 0.0000
49 3 c yz 0.0000 0.0000 0.0000 -0.0005 0.0040 0.0000 0.0062
50 4 c s 0.0000 0.0000 0.0000 0.0265 -0.0026 0.0000 -0.0162
51 4 c s 0.0000 0.0000 0.0000 -0.0317 -0.0334 0.0000 0.0545
52 4 c s 0.0000 0.0000 0.0000 -0.8974 0.1176 0.0000 0.7264
53 4 c x 0.2580 -0.2139 0.1833 0.0000 0.0000 0.3234 0.0000
54 4 c y 0.0000 0.0000 0.0000 0.0706 0.0550 0.0000 -0.0844
55 4 c z 0.0000 0.0000 0.0000 -0.1068 0.0608 0.0000 0.0809
56 4 c x 0.2062 -0.1740 0.3279 0.0000 0.0000 0.8116 0.0000
57 4 c y 0.0000 0.0000 0.0000 0.2520 0.2268 0.0000 -0.3816
58 4 c z 0.0000 0.0000 0.0000 -0.3054 0.0920 0.0000 0.7047
59 4 c xx 0.0000 0.0000 0.0000 0.0052 0.0003 0.0000 -0.0035
60 4 c yy 0.0000 0.0000 0.0000 -0.0023 -0.0084 0.0000 0.0058
61 4 c zz 0.0000 0.0000 0.0000 -0.0029 0.0081 0.0000 -0.0022
62 4 c xy 0.0144 0.0210 0.0246 0.0000 0.0000 -0.0181 0.0000
63 4 c xz -0.0060 0.0227 0.0246 0.0000 0.0000 0.0060 0.0000
64 4 c yz 0.0000 0.0000 0.0000 -0.0046 -0.0107 0.0000 -0.0040
65 5 c s 0.0000 0.0000 0.0000 0.0265 0.0026 0.0000 0.0162
66 5 c s 0.0000 0.0000 0.0000 -0.0317 0.0334 0.0000 -0.0545
67 5 c s 0.0000 0.0000 0.0000 -0.8974 -0.1176 0.0000 -0.7264
68 5 c x 0.2580 0.2139 0.1833 0.0000 0.0000 -0.3234 0.0000
69 5 c y 0.0000 0.0000 0.0000 -0.0706 0.0550 0.0000 -0.0844
70 5 c z 0.0000 0.0000 0.0000 -0.1068 -0.0608 0.0000 -0.0809
71 5 c x 0.2062 0.1740 0.3279 0.0000 0.0000 -0.8116 0.0000
72 5 c y 0.0000 0.0000 0.0000 -0.2520 0.2268 0.0000 -0.3816
73 5 c z 0.0000 0.0000 0.0000 -0.3054 -0.0920 0.0000 -0.7047
74 5 c xx 0.0000 0.0000 0.0000 0.0052 -0.0003 0.0000 0.0035
75 5 c yy 0.0000 0.0000 0.0000 -0.0023 0.0084 0.0000 -0.0058
76 5 c zz 0.0000 0.0000 0.0000 -0.0029 -0.0081 0.0000 0.0022
77 5 c xy -0.0144 0.0210 -0.0246 0.0000 0.0000 -0.0181 0.0000
78 5 c xz -0.0060 -0.0227 0.0246 0.0000 0.0000 -0.0060 0.0000
79 5 c yz 0.0000 0.0000 0.0000 0.0046 -0.0107 0.0000 -0.0040
80 6 h s 0.0000 0.0000 0.0000 0.0244 0.0518 0.0000 -0.0264
81 6 h s 0.0000 0.0000 0.0000 1.0396 0.1424 0.0000 -1.3693
82 6 h x 0.0099 -0.0083 0.0101 0.0000 0.0000 0.0201 0.0000
83 6 h y 0.0000 0.0000 0.0000 0.0065 0.0018 0.0000 -0.0116
84 6 h z 0.0000 0.0000 0.0000 -0.0118 0.0038 0.0000 0.0118
85 7 h s 0.0000 0.0000 0.0000 0.0244 -0.0518 0.0000 0.0264
86 7 h s 0.0000 0.0000 0.0000 1.0396 -0.1424 0.0000 1.3693
87 7 h x 0.0099 0.0083 0.0101 0.0000 0.0000 -0.0201 0.0000
88 7 h y 0.0000 0.0000 0.0000 -0.0065 0.0018 0.0000 -0.0116
89 7 h z 0.0000 0.0000 0.0000 -0.0118 -0.0038 0.0000 -0.0118
90 8 h s 0.0000 0.0000 0.0000 0.0392 0.0141 0.0000 0.0009
91 8 h s 0.0000 0.0000 0.0000 0.9993 -0.8930 0.0000 -0.9932
92 8 h x 0.0014 -0.0130 -0.0171 0.0000 0.0000 -0.0112 0.0000
93 8 h y 0.0000 0.0000 0.0000 0.0083 -0.0160 0.0000 -0.0144
94 8 h z 0.0000 0.0000 0.0000 0.0029 -0.0047 0.0000 -0.0045
95 9 h s 0.0000 0.0000 0.0000 0.0392 -0.0141 0.0000 -0.0009
96 9 h s 0.0000 0.0000 0.0000 0.9993 0.8930 0.0000 0.9932
97 9 h x 0.0014 0.0130 -0.0171 0.0000 0.0000 0.0112 0.0000
98 9 h y 0.0000 0.0000 0.0000 -0.0083 -0.0160 0.0000 -0.0144
99 9 h z 0.0000 0.0000 0.0000 0.0029 0.0047 0.0000 0.0045
end of closed shell scf at 15.26 seconds
--------------------------------------------------------------------------------------------------------
================================================================================
*********************
wavefunction analysis
*********************
commence analysis at 15.26 seconds
dipole moments
nuclear electronic total
x 0.0000000 0.0000000 0.0000000
y 0.0000000 0.0000000 0.0000000
z 0.0000000 0.2955524 0.2955524
total dipole moment = 0.2955524 (a.u.)
0.7511702 (debye)
================================================================================
---------------------------------------
mulliken and lowdin population analyses all electrons
---------------------------------------
----- total gross population in aos ------
1 1 s s 2.00008 1.99582
2 1 s s 2.01238 1.76483
3 1 s s 0.90052 0.77968
4 1 s s 0.86541 0.56023
5 1 s x 1.99981 1.98632
6 1 s y 2.00033 1.98154
7 1 s z 2.00001 1.98166
8 1 s x 0.88474 0.86727
9 1 s y 0.63093 0.57494
10 1 s z 0.81170 0.77390
11 1 s x 0.82527 0.79964
12 1 s y 0.27539 0.36879
13 1 s z 0.51768 0.58932
14 rr 0.00000 0.44664
15 xx-yy 0.01740 0.02188
16 zz-rr 0.01417 0.01625
17 1 s xy 0.02669 0.03542
18 1 s xz 0.01112 0.01138
19 1 s yz 0.06987 0.07726
20 2 c s 2.00395 1.87745
21 2 c s 0.66648 0.51786
22 2 c s 0.51832 0.32823
23 2 c x 0.57132 0.52651
24 2 c y 0.69170 0.61683
25 2 c z 0.70455 0.63650
26 2 c x 0.49436 0.51496
27 2 c y 0.23182 0.37613
28 2 c z 0.19836 0.35124
29 rr 0.00000 0.29113
30 xx-yy 0.00781 0.02244
31 zz-rr 0.01516 0.04248
32 2 c xy 0.00646 0.01088
33 2 c xz 0.01741 0.03734
34 2 c yz 0.02811 0.07105
35 3 c s 2.00395 1.87745
36 3 c s 0.66648 0.51786
37 3 c s 0.51832 0.32823
38 3 c x 0.57132 0.52651
39 3 c y 0.69170 0.61683
40 3 c z 0.70455 0.63650
41 3 c x 0.49436 0.51496
42 3 c y 0.23182 0.37613
43 3 c z 0.19836 0.35124
44 rr 0.00000 0.29113
45 xx-yy 0.00781 0.02244
46 zz-rr 0.01516 0.04248
47 3 c xy 0.00646 0.01088
48 3 c xz 0.01741 0.03734
49 3 c yz 0.02811 0.07105
50 4 c s 2.00423 1.86732
51 4 c s 0.65899 0.50499
52 4 c s 0.45281 0.30266
53 4 c x 0.55213 0.49851
54 4 c y 0.72483 0.64361
55 4 c z 0.72920 0.64856
56 4 c x 0.44830 0.47350
57 4 c y 0.19250 0.33042
58 4 c z 0.16317 0.35268
59 rr 0.00000 0.27863
60 xx-yy 0.01072 0.02590
61 zz-rr 0.01982 0.05704
62 4 c xy 0.01212 0.02813
63 4 c xz 0.01138 0.02139
64 4 c yz 0.02742 0.07299
65 5 c s 2.00423 1.86732
66 5 c s 0.65899 0.50499
67 5 c s 0.45281 0.30266
68 5 c x 0.55213 0.49851
69 5 c y 0.72483 0.64361
70 5 c z 0.72920 0.64856
71 5 c x 0.44830 0.47350
72 5 c y 0.19250 0.33042
73 5 c z 0.16317 0.35268
74 rr 0.00000 0.27863
75 xx-yy 0.01072 0.02590
76 zz-rr 0.01982 0.05704
77 5 c xy 0.01212 0.02813
78 5 c xz 0.01138 0.02139
79 5 c yz 0.02742 0.07299
80 6 h s 0.75244 0.59718
81 6 h s 0.18202 0.25436
82 6 h x 0.00617 0.01838
83 6 h y 0.00965 0.02377
84 6 h z 0.01677 0.03398
85 7 h s 0.75244 0.59718
86 7 h s 0.18202 0.25436
87 7 h x 0.00617 0.01838
88 7 h y 0.00965 0.02377
89 7 h z 0.01677 0.03398
90 8 h s 0.74590 0.59457
91 8 h s 0.15824 0.25276
92 8 h x 0.00653 0.02038
93 8 h y 0.02209 0.04516
94 8 h z 0.00500 0.01569
95 9 h s 0.74590 0.59457
96 9 h s 0.15824 0.25276
97 9 h x 0.00653 0.02038
98 9 h y 0.02209 0.04516
99 9 h z 0.00500 0.01569
----- condensed to atoms -----
----- total gross population on atoms ----
1 s 16.0 15.86349 15.63278
2 c 6.0 6.15581 6.22103
3 c 6.0 6.15581 6.22103
4 c 6.0 6.00762 6.10635
5 c 6.0 6.00762 6.10635
6 h 1.0 0.96706 0.92766
7 h 1.0 0.96706 0.92766
8 h 1.0 0.93777 0.92856
9 h 1.0 0.93777 0.92856
end of wavefunction analysis at 15.30 seconds.
================================================================================
========================================================================================================
formatted punchfile
========================================================================================================
punchfile vectors restored from section 1 of dumpfile starting at block 1 of ed3
to be written to punchfile with index 1
warning, vectors written to punchfile have unexpected length 99
94
========================================================================================================
************************************************************
************************************************************
* *
* job option complete at 15.31 seconds *
* *
************************************************************
************************************************************
end of G A M E S S program at 15.31 seconds
*summary of dumpfile on ed3 at block 1
*
*current length= 493 blocks
*
*maximum length= 9999999 blocks
*
*section type block length
* 1 3 407 83
* 213 13 278 1
* 244 44 264 13
* 253 53 283 6
* 303 103 277 1
* 408 101 7 26
* 420 100 189 75
* 421 25 374 2
* 467 167 376 31
* 471 171 370 4
* 490 51 350 9
* 491 1 73 116
* 492 2 289 61
* 493 15 6 1
* 494 16 493 1
* 496 18 33 40
* 497 19 359 11
* 499 99 490 3
* 501 21 2 4
* 504 23 279 4
*summary of vector sections
*
*section type created: title:
* 1 rhf 10:10:27 on Aug 17 thiophene
file positions
lfn block length
===================
ed3 408 408
ed7 163 163
**** unit = 4 no. of 4K broadcasts = 1454 amount transferred = 5816.0 Kbytes ( 150.4 triangles)
**** unit = 8 no. of 4K broadcasts = 3613 amount transferred = 14452.0 Kbytes ( 373.7 triangles)
******************************************************************************
gamess timing analysis
task cpu (seconds) percent wall (seconds) percent
******************************************************************************
input 0.02 0.13 0.06 0.32
vector generation 0.40 2.62 0.53 2.86
2e-integral evaluation 14.52 94.96 15.19 82.76
scf 0.30 1.96 2.41 13.14
wave-function analysis 0.04 0.26 0.11 0.59
other 0.01 0.07 0.06 0.32
******************************************************************************
Total 15.29 18.35
******************************************************************************
matrix operations (seconds)
===========================
diagonalisation (jacobi) 0.00
orthogonalisation (orfog) 0.00
fock-build (dbuild) 0.00
DIIS (mult2 etc) 0.56
q*hq (mult2) 0.13
===========================
Timing analysis for node 0
============================
CPU Aggr. WALL eff.
entire 1 15.47 ( 15.31 u+ 0.16 s) 61.87 18.46 84
scf 1 14.95 ( 14.82 u+ 0.13 s) 59.80 17.60 85
orfog 3 0.02 ( 0.02 u+ 0.00 s) 0.07 0.03 76
rdmat 13 0.02 ( 0.02 u+ 0.00 s) 0.05 0.01 239
diis 12 0.22 ( 0.14 u+ 0.08 s) 0.75 0.56 39
test 1 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
test 2 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.04 0
test 3 12 0.02 ( 0.02 u+ 0.00 s) 0.05 0.02 88
test 4 12 0.03 ( 0.03 u+ 0.00 s) 0.16 0.07 41
test 5 11 0.02 ( 0.00 u+ 0.02 s) 0.08 0.04 45
test 6 11 0.03 ( 0.02 u+ 0.01 s) 0.06 0.28 11
denscf 1 0.35 ( 0.35 u+ 0.00 s) 1.86 1.03 34
Fock build 1 0.34 ( 0.34 u+ 0.00 s) 1.82 0.94 36
rdmat 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
ints 1 0.34 ( 0.34 u+ 0.00 s) 1.82 0.94 36
other 0 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
diag Overlap 1 0.00 ( 0.00 u+ 0.00 s) 0.02 0.01 0
simil 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
diag 1 0.01 ( 0.01 u+ 0.00 s) 0.01 0.00 359
back 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
make dens 1 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
tdown 2 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
other 0 0.00 ( 0.00 u+ 0.00 s) 0.01 0.07 0
other 0 14.24 ( 14.22 u+ 0.02 s) 56.72 15.51 92
other 0 0.52 ( 0.49 u+ 0.03 s) 2.07 0.86 60
dhstar comp 13 14.53 ( 14.52 u+ 0.01 s) 58.31 15.19 96
diag 13 0.02 ( 0.02 u+ 0.00 s) 0.06 0.02 124
dhstar gop 13 0.00 ( 0.00 u+ 0.00 s) 0.08 0.64 0
dgop 45 0.00 ( 0.00 u+ 0.00 s) 0.08 0.70 0
bcast 5088 0.11 ( 0.06 u+ 0.05 s) 0.37 0.71 15
nxtval 492 0.02 ( 0.02 u+ 0.00 s) 0.05 0.62 3
mult2 57 0.12 ( 0.12 u+ 0.00 s) 0.46 0.13 94
find (node0) 5067 0.00 ( 0.00 u+ 0.00 s) 0.04 0.01 0
get (node0) 5067 0.17 ( 0.07 u+ 0.10 s) 0.50 0.75 23
put (node0) 2986 0.06 ( 0.04 u+ 0.02 s) 0.07 0.75 8
open (node0) 4 0.00 ( 0.00 u+ 0.00 s) 0.00 0.00 0
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 25 25 0 4 0 0 0 0
number of processes/call 0.00e+00 1.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 8.00e+04 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 420000 bytes
Memory high water mark
======================
heap memory high water mark = 216987 words
GA memory high water mark = 205821 words overall
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