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|
Running on host cadenza
******************************************************
* Firefly version 8.0.1, build number 8540 *
* Compiled on Wednesday, 01-01-2014, 12:52:07 *
*Code development and Intel/AMD specific optimization*
* Copyright (c) 1994, 2014 by Alex A. Granovsky, *
* Firefly Project, Moscow, Russia. *
* Some parts of this program include code due to *
* work of Jim Kress, Peter Burger, and Robert Ponec. *
******************************************************
* Firefly Project homepage: *
* http://classic.chem.msu.su/gran/firefly/index.html *
* e-mail: *
* gran@classic.chem.msu.su *
*This program is not a free software and is provided *
*exclusively to its registered users under the terms *
* of Firefly package license agreement *
* Unauthorized use of Firefly is strongly prohibited *
* This program may not be redistributed without *
* the specific, written permission of its developers.*
******************************************************
******************************************************
* PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, *
* US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************************************************
Pentium 4 / Linux Firefly version running under Linux.
Running on AMD CPU : CPU Generation 15, Family 15, Model 107, Stepping 2
CPU Brand String : AMD Athlon(tm) X2 Dual Core Processor BE-2350
CPU Features : CMOV, MMX, SSE, SSE2, SSE3, AMD64
Data cache size : L1 64 KB, L2 512 KB, L3 0 KB
max # of cores/package : 2
Operating System successfully passed SSE support test.
Warning: this Firefly version was not optimized for this CPU type!
The overall performance degradation is expected.
For better performance, use Pentium II/Athlon optimized Firefly version.
PARALLEL VERSION (OpenMPI) RUNNING IN SERIAL MODE USING SINGLE PROCESS
EXECUTION OF FIREFLY BEGUN 20:08:31 9-MAY-2014
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
INPUT CARD> $BASIS GBASIS=tzv NDFUNC=3 NFFUNC=1 DIFFSP=.true. $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>C atom
INPUT CARD>C1
INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000
INPUT CARD> $END
20000000 WORDS OF MEMORY AVAILABLE
This job is executing on 1 unique host(s)
Minimum number of processes per host is: 1
Maximum number of processes per host is: 1
Warning: running without fastdiag runtime extension!
Creating thread pool to serve up to 128 threads.
BASIS OPTIONS
-------------
GBASIS=TZV IGAUSS= 0 POLAR=HONDO7
NDFUNC= 3 NFFUNC= 1 DIFFSP= T
NPFUNC= 0 DIFFS= F
SPLIT3= 4.00000000 1.00000000 0.25000000
RUN TITLE
---------
C atom
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -2.6744409825 0.4350560908 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C
1 C 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 9471.000000 0.530969 ( 0.000776)
1 S 2 1398.000000 1.013191 ( 0.006218)
1 S 3 307.500000 1.757155 ( 0.033575)
1 S 4 84.540000 2.668159 ( 0.134278)
1 S 5 26.910000 3.314939 ( 0.393668)
1 S 6 9.409000 2.083539 ( 0.544169)
2 S 7 9.409000 0.949841 ( 0.248075)
2 S 8 3.500000 1.427698 ( 0.782844)
3 S 9 1.068000 0.748753 ( 1.000000)
4 S 10 0.400200 0.358606 ( 1.000000)
5 S 11 0.135100 0.158819 ( 1.000000)
6 P 12 25.370000 1.322498 ( 0.016295)
6 P 13 5.776000 1.303140 ( 0.102098)
6 P 14 1.787000 1.001995 ( 0.340228)
6 P 15 0.657700 0.564191 ( 0.668269)
7 P 16 0.248000 0.249462 ( 1.000000)
8 P 17 0.091060 0.071302 ( 1.000000)
9 L 18 0.043800 0.068236 ( 1.000000) 0.028562 ( 1.000000)
10 D 19 2.880000 10.479639 ( 1.000000)
11 D 20 0.720000 0.926278 ( 1.000000)
12 D 21 0.180000 0.081872 ( 1.000000)
13 F 22 0.800000 0.891060 ( 1.000000)
TOTAL NUMBER OF SHELLS = 13
TOTAL NUMBER OF BASIS FUNCTIONS = 46
NUMBER OF ELECTRONS = 6
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 3
NUMBER OF OCCUPIED ORBITALS (BETA ) = 3
TOTAL NUMBER OF ATOMS = 1
THE NUCLEAR REPULSION ENERGY IS 0.0000000000
THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= 0 FRIEND= CITYP =NONE
DFTTYP=NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 20000000 TIMLIM= 172800.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=LOOP CBASE = 09001000 FBASE = 00000000
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTTRF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DUP IREST = 0
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 46
..... DONE SETTING UP THE RUN .....
CPU TIME: STEP = 0.09 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.16%, TOTAL = 344.99%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 339.22%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 0.0E+00 TOLE = 0.0E+00
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 14296 WORDS.
CONDITION NUMBER OF OVERLAP MATRIX IS: 5.77158276E+00
* * * WARNING * * *
------------------------------------------------------------------------------
THE OVERLAP MATRIX HAS 1 EIGENVALUES BELOW 5.8E-05.
THE SMALLEST OF THESE IS 9.89666E-06.
THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.
TO OBTAIN SCF CONVERGENCE MAY REQUIRE
MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).
EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
TIGHTENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.
THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:
1.000 - C XYZ, SHELL 13, AO 46
0.7661 - C 1 XY, SHELL 12, AO 34
0.7661 - C 1 YZ, SHELL 12, AO 36
0.7661 - C 1 YZ, SHELL 10, AO 24
0.7661 - C 1 XZ, SHELL 12, AO 35
0.7661 - C 1 XY, SHELL 10, AO 22
0.7661 - C 1 XZ, SHELL 10, AO 23
0.6086 - C 1 XY, SHELL 11, AO 28
0.6086 - C 1 YZ, SHELL 11, AO 30
0.6086 - C 1 XZ, SHELL 11, AO 29
0.5173 - C YYZ, SHELL 13, AO 43
0.5173 - C XXZ, SHELL 13, AO 41
0.5173 - C ZZX, SHELL 13, AO 44
0.5173 - C XXY, SHELL 13, AO 40
0.5173 - C ZZY, SHELL 13, AO 45
0.5173 - C YYX, SHELL 13, AO 42
0.4074 - C 1 Y, SHELL 6, AO 7
0.4074 - C 1 Z, SHELL 6, AO 8
0.4074 - C 1 X, SHELL 6, AO 6
0.2347 - C 1 S, SHELL 1, AO 1
0.2143 - C ZZZ, SHELL 13, AO 39
0.2143 - C YYY, SHELL 13, AO 38
0.2143 - C XXX, SHELL 13, AO 37
0.1589 - C 1 Z, SHELL 9, AO 18
0.1589 - C 1 X, SHELL 9, AO 16
0.1589 - C 1 Y, SHELL 9, AO 17
0.1562 - C 1 S, SHELL 9, AO 15
0.6564E-01 - C 1 YY, SHELL 10, AO 20
0.6564E-01 - C 1 ZZ, SHELL 10, AO 21
0.6564E-01 - C 1 XX, SHELL 10, AO 19
0.6558E-01 - C 1 Z, SHELL 8, AO 14
0.6558E-01 - C 1 X, SHELL 8, AO 12
0.6558E-01 - C 1 Y, SHELL 8, AO 13
0.6101E-01 - C 1 Z, SHELL 7, AO 11
0.6101E-01 - C 1 X, SHELL 7, AO 9
0.6101E-01 - C 1 Y, SHELL 7, AO 10
0.5114E-01 - C 1 S, SHELL 2, AO 2
0.7035E-03 - C 1 XX, SHELL 12, AO 31
0.7035E-03 - C 1 ZZ, SHELL 12, AO 33
0.7035E-03 - C 1 YY, SHELL 12, AO 32
0.6112E-03 - C 1 XX, SHELL 11, AO 25
0.6112E-03 - C 1 ZZ, SHELL 11, AO 27
0.6112E-03 - C 1 YY, SHELL 11, AO 26
0.1491E-03 - C 1 S, SHELL 3, AO 3
0.3987E-04 - C 1 S, SHELL 5, AO 5
0.1651E-04 - C 1 S, SHELL 4, AO 4
YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.
------------------------------------------------------------------------------
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
3 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A 3=A 4=A 5=A 6=A 7=A 8=A
9=A 10=A 11=A 12=A 13=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 93.91%, TOTAL = 313.62%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 44497 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 1081 INTEGRALS, CPU TIME= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 220
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 496
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1057
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 2635
II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 2185
II,JST,KST,LST = 12 1 1 1 NREC = 4 INTLOC = 1420
II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 3040
SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 80347
17 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU TIME: STEP = 0.15 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.15 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 97.99%, TOTAL = 184.24%
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 129 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 23529 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -37.525806422 -37.525806422 1.233382362 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -37.602429902 -0.076623480 0.124247695 0.025459918
3 2 0 -37.603351106 -0.000921204 0.008176157 0.002070373
4 3 0 -37.603398730 -0.000047625 0.003834496 0.000430154
5 4 0 -37.603399279 -0.000000549 0.000309588 0.000105832
6 5 0 -37.603399333 -0.000000054 0.000182463 0.000012541
7 6 0 -37.603399334 0.000000000 0.000021597 0.000001118
8 7 0 -37.603399334 0.000000000 0.000001172 0.000000071
9 8 0 -37.603399334 0.000000000 0.000000227 0.000000008
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS = 0.05 SECONDS ( 0.01 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS = 0.01 SECONDS ( 0.00 SEC/ITER)
FINAL ENERGY IS -37.6033993336 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.3651 -0.7254 -0.3579 0.0211 0.0211
A A A A A
1 C 1 S -0.576252 0.131284 0.000000 0.000000 0.000000
2 C 1 S -0.455018 0.233337 0.000000 0.000000 0.000000
3 C 1 S -0.002897 -0.315319 0.000000 0.000000 0.000000
4 C 1 S -0.135155 0.003346 0.000000 0.000000 0.000000
5 C 1 S 0.073913 -0.902675 0.000000 0.000000 0.000000
6 C 1 X 0.000000 0.000000 0.000000 0.307203 0.023464
7 C 1 Y 0.000000 0.000000 0.518096 0.000000 0.000000
8 C 1 Z 0.000000 0.000000 0.000000 0.023464 -0.307203
9 C 1 X 0.000000 0.000000 0.000000 0.351772 0.026869
10 C 1 Y 0.000000 0.000000 0.421625 0.000000 0.000000
11 C 1 Z 0.000000 0.000000 0.000000 0.026869 -0.351772
12 C 1 X 0.000000 0.000000 0.000000 0.061895 0.004728
13 C 1 Y 0.000000 0.000000 0.236333 0.000000 0.000000
14 C 1 Z 0.000000 0.000000 0.000000 0.004728 -0.061895
15 C 1 S -0.000660 -0.014127 0.000000 0.000000 0.000000
16 C 1 X 0.000000 0.000000 0.000000 0.579584 0.044269
17 C 1 Y 0.000000 0.000000 0.023141 0.000000 0.000000
18 C 1 Z 0.000000 0.000000 0.000000 0.044269 -0.579584
19 C 1 XX 0.001500 0.008490 0.000000 0.000000 0.000000
20 C 1 YY 0.002142 0.005908 0.000000 0.000000 0.000000
21 C 1 ZZ 0.001500 0.008490 0.000000 0.000000 0.000000
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 XX 0.027197 -0.081140 0.000000 0.000000 0.000000
26 C 1 YY 0.025688 -0.082197 0.000000 0.000000 0.000000
27 C 1 ZZ 0.027197 -0.081140 0.000000 0.000000 0.000000
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 1 XX -0.017070 0.128071 0.000000 0.000000 0.000000
32 C 1 YY -0.017126 0.111708 0.000000 0.000000 0.000000
33 C 1 ZZ -0.017070 0.128071 0.000000 0.000000 0.000000
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.000000 -0.007935 -0.000606
38 C YYY 0.000000 0.000000 -0.016635 0.000000 0.000000
39 C ZZZ 0.000000 0.000000 0.000000 -0.000606 0.007935
40 C XXY 0.000000 0.000000 0.005380 0.000000 0.000000
41 C XXZ 0.000000 0.000000 0.000000 -0.000271 0.003549
42 C YYX 0.000000 0.000000 0.000000 -0.012664 -0.000967
43 C YYZ 0.000000 0.000000 0.000000 -0.000967 0.012664
44 C ZZX 0.000000 0.000000 0.000000 -0.003549 -0.000271
45 C ZZY 0.000000 0.000000 0.005380 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
0.0878 0.1108 0.1282 0.1282 0.4380
A A A A A
1 C 1 S -0.034995 0.000000 0.000000 0.000000 0.000000
2 C 1 S -0.001674 0.000000 0.000000 0.000000 0.000000
3 C 1 S -1.777990 0.000000 0.000000 0.000000 0.000000
4 C 1 S 5.733667 0.000000 0.000000 0.000000 0.000000
5 C 1 S -3.872389 0.000000 0.000000 0.000000 0.000000
6 C 1 X 0.000000 0.000000 0.001815 -0.283911 0.000000
7 C 1 Y 0.000000 -0.153249 0.000000 0.000000 -0.267016
8 C 1 Z 0.000000 0.000000 0.283911 0.001815 0.000000
9 C 1 X 0.000000 0.000000 -0.000486 0.076045 0.000000
10 C 1 Y 0.000000 0.187866 0.000000 0.000000 -1.383389
11 C 1 Z 0.000000 0.000000 -0.076045 -0.000486 0.000000
12 C 1 X 0.000000 0.000000 0.008902 -1.392434 0.000000
13 C 1 Y 0.000000 -1.130287 0.000000 0.000000 2.835931
14 C 1 Z 0.000000 0.000000 1.392434 0.008902 0.000000
15 C 1 S -1.815336 0.000000 0.000000 0.000000 0.000000
16 C 1 X 0.000000 0.000000 -0.010945 1.712127 0.000000
17 C 1 Y 0.000000 1.739601 0.000000 0.000000 -1.520456
18 C 1 Z 0.000000 0.000000 -1.712127 -0.010945 0.000000
19 C 1 XX 0.020975 0.000000 0.000000 0.000000 0.000000
20 C 1 YY 0.021718 0.000000 0.000000 0.000000 0.000000
21 C 1 ZZ 0.020975 0.000000 0.000000 0.000000 0.000000
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 XX -0.706828 0.000000 0.000000 0.000000 0.000000
26 C 1 YY -0.715156 0.000000 0.000000 0.000000 0.000000
27 C 1 ZZ -0.706828 0.000000 0.000000 0.000000 0.000000
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 1 XX 1.357648 0.000000 0.000000 0.000000 0.000000
32 C 1 YY 1.381178 0.000000 0.000000 0.000000 0.000000
33 C 1 ZZ 1.357648 0.000000 0.000000 0.000000 0.000000
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.000353 -0.055241 0.000000
38 C YYY 0.000000 -0.045333 0.000000 0.000000 0.170675
39 C ZZZ 0.000000 0.000000 0.055241 0.000353 0.000000
40 C XXY 0.000000 -0.023300 0.000000 0.000000 0.070291
41 C XXZ 0.000000 0.000000 0.024704 0.000158 0.000000
42 C YYX 0.000000 0.000000 0.000111 -0.017381 0.000000
43 C YYZ 0.000000 0.000000 0.017381 0.000111 0.000000
44 C ZZX 0.000000 0.000000 0.000158 -0.024704 0.000000
45 C ZZY 0.000000 -0.023300 0.000000 0.000000 0.070291
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
11 12 13 14 15
0.4524 0.4524 0.4766 0.5174 0.5174
A A A A A
1 C 1 S 0.000000 0.000000 -0.055439 0.000000 0.000000
2 C 1 S 0.000000 0.000000 -0.348593 0.000000 0.000000
3 C 1 S 0.000000 0.000000 7.371539 0.000000 0.000000
4 C 1 S 0.000000 0.000000 -22.098966 0.000000 0.000000
5 C 1 S 0.000000 0.000000 18.644575 0.000000 0.000000
6 C 1 X 0.000586 -0.317025 0.000000 0.000000 0.000000
7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Z -0.317025 -0.000586 0.000000 0.000000 0.000000
9 C 1 X 0.002785 -1.507878 0.000000 0.000000 0.000000
10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 1 Z -1.507878 -0.002785 0.000000 0.000000 0.000000
12 C 1 X -0.005087 2.753751 0.000000 0.000000 0.000000
13 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 Z 2.753751 0.005087 0.000000 0.000000 0.000000
15 C 1 S 0.000000 0.000000 1.351936 0.000000 0.000000
16 C 1 X 0.002671 -1.446047 0.000000 0.000000 0.000000
17 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 1 Z -1.446047 -0.002671 0.000000 0.000000 0.000000
19 C 1 XX 0.000000 0.000000 -0.096417 0.013700 0.000001
20 C 1 YY 0.000000 0.000000 -0.090358 0.000000 0.000000
21 C 1 ZZ 0.000000 0.000000 -0.096417 -0.013700 -0.000001
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 -0.000001 0.015820
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 XX 0.000000 0.000000 2.875399 -0.026877 -0.000002
26 C 1 YY 0.000000 0.000000 2.850149 0.000000 0.000000
27 C 1 ZZ 0.000000 0.000000 2.875399 0.026877 0.000002
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000003 -0.031035
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 1 XX 0.000000 0.000000 -5.697303 0.877098 0.000071
32 C 1 YY 0.000000 0.000000 -5.332330 0.000000 0.000000
33 C 1 ZZ 0.000000 0.000000 -5.697303 -0.877098 -0.000071
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 -0.000082 1.012785
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 C XXX -0.000298 0.161294 0.000000 0.000000 0.000000
38 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000
39 C ZZZ 0.161294 0.000298 0.000000 0.000000 0.000000
40 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000
41 C XXZ 0.072133 0.000133 0.000000 0.000000 0.000000
42 C YYX -0.000149 0.080538 0.000000 0.000000 0.000000
43 C YYZ 0.080538 0.000149 0.000000 0.000000 0.000000
44 C ZZX -0.000133 0.072133 0.000000 0.000000 0.000000
45 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18 19 20
0.5316 0.5316 0.5405 1.3180 1.3180
A A A A A
1 C 1 S 0.000000 0.000000 -0.013400 0.000000 0.000000
2 C 1 S 0.000000 0.000000 -0.091687 0.000000 0.000000
3 C 1 S 0.000000 0.000000 2.004414 0.000000 0.000000
4 C 1 S 0.000000 0.000000 -6.037676 0.000000 0.000000
5 C 1 S 0.000000 0.000000 5.127294 0.000000 0.000000
6 C 1 X 0.000000 0.000000 0.000000 -0.021532 -1.047671
7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Z 0.000000 0.000000 0.000000 1.047671 -0.021532
9 C 1 X 0.000000 0.000000 0.000000 0.061098 2.972855
10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 1 Z 0.000000 0.000000 0.000000 -2.972855 0.061098
12 C 1 X 0.000000 0.000000 0.000000 -0.042849 -2.084925
13 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 Z 0.000000 0.000000 0.000000 2.084925 -0.042849
15 C 1 S 0.000000 0.000000 0.309513 0.000000 0.000000
16 C 1 X 0.000000 0.000000 0.000000 0.017482 0.850640
17 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 1 Z 0.000000 0.000000 0.000000 -0.850640 0.017482
19 C 1 XX 0.000000 0.000000 -0.017284 0.000000 0.000000
20 C 1 YY 0.000000 0.000000 -0.042081 0.000000 0.000000
21 C 1 ZZ 0.000000 0.000000 -0.017284 0.000000 0.000000
22 C 1 XY 0.000094 0.016750 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ 0.016750 -0.000094 0.000000 0.000000 0.000000
25 C 1 XX 0.000000 0.000000 0.769288 0.000000 0.000000
26 C 1 YY 0.000000 0.000000 0.798600 0.000000 0.000000
27 C 1 ZZ 0.000000 0.000000 0.769288 0.000000 0.000000
28 C 1 XY -0.000137 -0.024460 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ -0.024460 0.000137 0.000000 0.000000 0.000000
31 C 1 XX 0.000000 0.000000 -1.010903 0.000000 0.000000
32 C 1 YY 0.000000 0.000000 -2.479572 0.000000 0.000000
33 C 1 ZZ 0.000000 0.000000 -1.010903 0.000000 0.000000
34 C 1 XY 0.005653 1.009786 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ 1.009786 -0.005653 0.000000 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.000000 -0.013278 -0.646086
38 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000
39 C ZZZ 0.000000 0.000000 0.000000 0.646086 -0.013278
40 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000
41 C XXZ 0.000000 0.000000 0.000000 0.288939 -0.005938
42 C YYX 0.000000 0.000000 0.000000 -0.005911 -0.287608
43 C YYZ 0.000000 0.000000 0.000000 0.287608 -0.005911
44 C ZZX 0.000000 0.000000 0.000000 -0.005938 -0.288939
45 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
21 22 23 24 25
1.3316 1.4009 2.0640 2.0640 2.0940
A A A A A
1 C 1 S 0.000000 -0.147291 0.000000 0.000000 0.000000
2 C 1 S 0.000000 0.408695 0.000000 0.000000 0.000000
3 C 1 S 0.000000 -20.559667 0.000000 0.000000 0.000000
4 C 1 S 0.000000 64.374623 0.000000 0.000000 0.000000
5 C 1 S 0.000000 -53.610810 0.000000 0.000000 0.000000
6 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 Y 1.024196 0.000000 0.000000 0.000000 0.000000
8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 Y -3.009248 0.000000 0.000000 0.000000 0.000000
11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 1 Y 2.119040 0.000000 0.000000 0.000000 0.000000
14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 S 0.000000 -0.397056 0.000000 0.000000 0.000000
16 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 1 Y -0.863135 0.000000 0.000000 0.000000 0.000000
18 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 1 XX 0.000000 0.252539 0.000000 0.011352 0.000000
20 C 1 YY 0.000000 0.248478 0.000000 0.000000 0.000000
21 C 1 ZZ 0.000000 0.252539 0.000000 -0.011352 0.000000
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000012
23 C 1 XZ 0.000000 0.000000 0.013108 0.000000 0.000000
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.010775
25 C 1 XX 0.000000 -8.114775 0.000018 -0.980024 0.000000
26 C 1 YY 0.000000 -8.125356 0.000000 0.000000 0.000000
27 C 1 ZZ 0.000000 -8.114775 -0.000018 0.980024 0.000000
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 -0.001266
29 C 1 XZ 0.000000 0.000000 -1.131635 -0.000021 0.000000
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 1.130524
31 C 1 XX 0.000000 13.570057 -0.000008 0.430509 0.000000
32 C 1 YY 0.000000 13.555985 0.000000 0.000000 0.000000
33 C 1 ZZ 0.000000 13.570057 0.000008 -0.430509 0.000000
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000563
35 C 1 XZ 0.000000 0.000000 0.497109 0.000009 0.000000
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.503077
37 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000
38 C YYY 0.631356 0.000000 0.000000 0.000000 0.000000
39 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000
40 C XXY 0.282533 0.000000 0.000000 0.000000 0.000000
41 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000
42 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000
43 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000
44 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000
45 C ZZY 0.282533 0.000000 0.000000 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
26 27 28 29 30
2.0940 2.1057 3.0174 3.0488 3.0488
A A A A A
1 C 1 S 0.000000 -0.004708 -0.061521 0.000000 0.000000
2 C 1 S 0.000000 -0.027995 -1.719734 0.000000 0.000000
3 C 1 S 0.000000 0.444616 50.262812 0.000000 0.000000
4 C 1 S 0.000000 -1.140494-137.375314 0.000000 0.000000
5 C 1 S 0.000000 0.813767 94.430110 0.000000 0.000000
6 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 S 0.000000 0.000156 -0.416873 0.000000 0.000000
16 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 1 XX 0.000000 -0.001689 -0.570831 0.000000 0.000000
20 C 1 YY 0.000000 -0.016989 -0.580162 0.000000 0.000000
21 C 1 ZZ 0.000000 -0.001689 -0.570831 0.000000 0.000000
22 C 1 XY -0.010775 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ -0.000012 0.000000 0.000000 0.000000 0.000000
25 C 1 XX 0.000000 -0.409629 20.129933 0.000000 0.000000
26 C 1 YY 0.000000 1.285317 20.107195 0.000000 0.000000
27 C 1 ZZ 0.000000 -0.409629 20.129933 0.000000 0.000000
28 C 1 XY 1.130524 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ 0.001266 0.000000 0.000000 0.000000 0.000000
31 C 1 XX 0.000000 0.051775 -22.482089 0.000000 0.000000
32 C 1 YY 0.000000 -0.704805 -22.471725 0.000000 0.000000
33 C 1 ZZ 0.000000 0.051775 -22.482089 0.000000 0.000000
34 C 1 XY -0.503077 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ -0.000563 0.000000 0.000000 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.000000 -0.775676 -0.152729
38 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000
39 C ZZZ 0.000000 0.000000 0.000000 0.152729 -0.775676
40 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000
41 C XXZ 0.000000 0.000000 0.000000 -0.204907 1.040679
42 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000
43 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000
44 C ZZX 0.000000 0.000000 0.000000 1.040679 0.204907
45 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 32 33 34 35
3.0944 3.0944 3.1208 3.1208 3.1296
A A A A A
1 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 X 0.000000 0.000000 -0.000242 0.078179 0.000000
7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.084387
8 C 1 Z 0.000000 0.000000 -0.078179 -0.000242 0.000000
9 C 1 X 0.000000 0.000000 -0.000509 0.164633 0.000000
10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.182124
11 C 1 Z 0.000000 0.000000 -0.164633 -0.000509 0.000000
12 C 1 X 0.000000 0.000000 0.000272 -0.087798 0.000000
13 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.097207
14 C 1 Z 0.000000 0.000000 0.087798 0.000272 0.000000
15 C 1 S 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 1 X 0.000000 0.000000 -0.000106 0.034147 0.000000
17 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.037766
18 C 1 Z 0.000000 0.000000 -0.034147 -0.000106 0.000000
19 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000
21 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000
26 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000
27 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.000000
32 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.000000
33 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.000000
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.002272 -0.734738 0.000000
38 C YYY 0.000000 0.000000 0.000000 0.000000 0.861680
39 C ZZZ 0.000000 0.000000 0.734738 0.002272 0.000000
40 C XXY 0.000000 -0.866025 0.000000 0.000000 -0.729447
41 C XXZ 0.000000 0.000000 0.328585 0.001016 0.000000
42 C YYX 0.000000 0.000000 -0.003208 1.037382 0.000000
43 C YYZ 0.000000 0.000000 -1.037382 -0.003208 0.000000
44 C ZZX 0.000000 0.000000 0.001016 -0.328585 0.000000
45 C ZZY 0.000000 0.866025 0.000000 0.000000 -0.729447
46 C XYZ -1.000000 0.000000 0.000000 0.000000 0.000000
36 37 38 39 40
3.4391 3.4391 3.4931 5.5203 8.4452
A A A A A
1 C 1 S 0.000000 0.000000 0.000000 -0.218078 0.000000
2 C 1 S 0.000000 0.000000 0.000000 -0.349296 0.000000
3 C 1 S 0.000000 0.000000 0.000000 -53.686728 0.000000
4 C 1 S 0.000000 0.000000 0.000000 155.851034 0.000000
5 C 1 S 0.000000 0.000000 0.000000 -94.199102 0.000000
6 C 1 X 0.022144 1.036342 0.000000 0.000000 0.000000
7 C 1 Y 0.000000 0.000000 -1.017556 0.000000 0.000000
8 C 1 Z -1.036342 0.022144 0.000000 0.000000 0.000000
9 C 1 X 0.048324 2.261547 0.000000 0.000000 0.000000
10 C 1 Y 0.000000 0.000000 -2.274646 0.000000 0.000000
11 C 1 Z -2.261547 0.048324 0.000000 0.000000 0.000000
12 C 1 X -0.024971 -1.168645 0.000000 0.000000 0.000000
13 C 1 Y 0.000000 0.000000 1.171793 0.000000 0.000000
14 C 1 Z 1.168645 -0.024971 0.000000 0.000000 0.000000
15 C 1 S 0.000000 0.000000 0.000000 0.729076 0.000000
16 C 1 X 0.009698 0.453862 0.000000 0.000000 0.000000
17 C 1 Y 0.000000 0.000000 -0.454553 0.000000 0.000000
18 C 1 Z -0.453862 0.009698 0.000000 0.000000 0.000000
19 C 1 XX 0.000000 0.000000 0.000000 -0.095762 -0.989271
20 C 1 YY 0.000000 0.000000 0.000000 -0.115209 0.000000
21 C 1 ZZ 0.000000 0.000000 0.000000 -0.095762 0.989271
22 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000068
24 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 1 XX 0.000000 0.000000 0.000000 -26.522193 0.520826
26 C 1 YY 0.000000 0.000000 0.000000 -26.521737 0.000000
27 C 1 ZZ 0.000000 0.000000 0.000000 -26.522193 -0.520826
28 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000036
30 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 1 XX 0.000000 0.000000 0.000000 21.930108 -0.155998
32 C 1 YY 0.000000 0.000000 0.000000 21.931987 0.000000
33 C 1 ZZ 0.000000 0.000000 0.000000 21.930108 0.155998
34 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000011
36 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
37 C XXX -0.037334 -1.747234 0.000000 0.000000 0.000000
38 C YYY 0.000000 0.000000 1.869020 0.000000 0.000000
39 C ZZZ 1.747234 -0.037334 0.000000 0.000000 0.000000
40 C XXY 0.000000 0.000000 0.752150 0.000000 0.000000
41 C XXZ 0.781387 -0.016696 0.000000 0.000000 0.000000
42 C YYX -0.018713 -0.875749 0.000000 0.000000 0.000000
43 C YYZ 0.875749 -0.018713 0.000000 0.000000 0.000000
44 C ZZX -0.016696 -0.781387 0.000000 0.000000 0.000000
45 C ZZY 0.000000 0.000000 0.752150 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
41 42 43 44 45
8.4452 8.4973 8.4973 8.5150 11.4244
A A A A A
1 C 1 S 0.000000 0.000000 0.000000 0.002095 0.521638
2 C 1 S 0.000000 0.000000 0.000000 0.025365 -3.909903
3 C 1 S 0.000000 0.000000 0.000000 0.477135 -26.989854
4 C 1 S 0.000000 0.000000 0.000000 -1.542604 104.666956
5 C 1 S 0.000000 0.000000 0.000000 0.885994 -58.727101
6 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
9 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
11 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
13 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 S 0.000000 0.000000 0.000000 -0.007515 0.536407
16 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
17 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
18 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
19 C 1 XX 0.000059 0.000000 0.000000 0.586579 -2.962641
20 C 1 YY 0.000000 0.000000 0.000000 -1.126754 -2.968628
21 C 1 ZZ -0.000059 0.000000 0.000000 0.586579 -2.962641
22 C 1 XY 0.000000 -0.002494 1.142320 0.000000 0.000000
23 C 1 XZ 1.142312 0.000000 0.000000 0.000000 0.000000
24 C 1 YZ 0.000000 1.142320 0.002494 0.000000 0.000000
25 C 1 XX -0.000031 0.000000 0.000000 -0.020505 -19.759684
26 C 1 YY 0.000000 0.000000 0.000000 0.886264 -19.755285
27 C 1 ZZ 0.000031 0.000000 0.000000 -0.020505 -19.759684
28 C 1 XY 0.000000 0.001318 -0.603783 0.000000 0.000000
29 C 1 XZ -0.601398 0.000000 0.000000 0.000000 0.000000
30 C 1 YZ 0.000000 -0.603783 -0.001318 0.000000 0.000000
31 C 1 XX 0.000009 0.000000 0.000000 -0.114991 13.536228
32 C 1 YY 0.000000 0.000000 0.000000 -0.385508 13.534577
33 C 1 ZZ -0.000009 0.000000 0.000000 -0.114991 13.536228
34 C 1 XY 0.000000 -0.000394 0.180307 0.000000 0.000000
35 C 1 XZ 0.180131 0.000000 0.000000 0.000000 0.000000
36 C 1 YZ 0.000000 0.180307 0.000394 0.000000 0.000000
37 C XXX 0.000000 0.000000 0.000000 0.000000 0.000000
38 C YYY 0.000000 0.000000 0.000000 0.000000 0.000000
39 C ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000
40 C XXY 0.000000 0.000000 0.000000 0.000000 0.000000
41 C XXZ 0.000000 0.000000 0.000000 0.000000 0.000000
42 C YYX 0.000000 0.000000 0.000000 0.000000 0.000000
43 C YYZ 0.000000 0.000000 0.000000 0.000000 0.000000
44 C ZZX 0.000000 0.000000 0.000000 0.000000 0.000000
45 C ZZY 0.000000 0.000000 0.000000 0.000000 0.000000
46 C XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
46
33.8044
A
1 C 1 S -1.887304
2 C 1 S 0.792979
3 C 1 S -9.344534
4 C 1 S 41.670535
5 C 1 S -24.073334
6 C 1 X 0.000000
7 C 1 Y 0.000000
8 C 1 Z 0.000000
9 C 1 X 0.000000
10 C 1 Y 0.000000
11 C 1 Z 0.000000
12 C 1 X 0.000000
13 C 1 Y 0.000000
14 C 1 Z 0.000000
15 C 1 S 0.180415
16 C 1 X 0.000000
17 C 1 Y 0.000000
18 C 1 Z 0.000000
19 C 1 XX -2.173621
20 C 1 YY -2.174662
21 C 1 ZZ -2.173621
22 C 1 XY 0.000000
23 C 1 XZ 0.000000
24 C 1 YZ 0.000000
25 C 1 XX -7.765082
26 C 1 YY -7.764499
27 C 1 ZZ -7.765082
28 C 1 XY 0.000000
29 C 1 XZ 0.000000
30 C 1 YZ 0.000000
31 C 1 XX 5.597561
32 C 1 YY 5.597385
33 C 1 ZZ 5.597561
34 C 1 XY 0.000000
35 C 1 XZ 0.000000
36 C 1 YZ 0.000000
37 C XXX 0.000000
38 C YYY 0.000000
39 C ZZZ 0.000000
40 C XXY 0.000000
41 C XXZ 0.000000
42 C YYX 0.000000
43 C YYZ 0.000000
44 C ZZX 0.000000
45 C ZZY 0.000000
46 C XYZ 0.000000
...... END OF RHF CALCULATION ......
CPU TIME: STEP = 0.08 , TOTAL = 0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.07 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 111.77%, TOTAL = 168.36%
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -50.3100319411
TWO ELECTRON ENERGY = 12.7066326075
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -37.6033993336
ELECTRON-ELECTRON POTENTIAL ENERGY = 12.7066326075
NUCLEUS-ELECTRON POTENTIAL ENERGY = -87.9091779886
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -75.2025453811
TOTAL KINETIC ENERGY = 37.5991460475
VIRIAL RATIO (V/T) = 2.0001131219
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3
2.000000 2.000000 2.000000
1 2.000000 2.000000 2.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.12250 1.07537
2 C 1 S 0.80764 0.76761
3 C 1 S 0.38786 0.23930
4 C 1 S 0.08618 0.38939
5 C 1 S 1.62069 0.36059
6 C 1 X 0.00000 0.00000
7 C 1 Y 0.87636 0.62299
8 C 1 Z 0.00000 0.00000
9 C 1 X 0.00000 0.00000
10 C 1 Y 0.78098 0.52294
11 C 1 Z 0.00000 0.00000
12 C 1 X 0.00000 0.00000
13 C 1 Y 0.33420 0.29928
14 C 1 Z 0.00000 0.00000
15 C 1 S 0.01767 0.08516
16 C 1 X 0.00000 0.00000
17 C 1 Y 0.02176 0.08102
18 C 1 Z 0.00000 0.00000
19 C 1 XX -0.00769 0.06268
20 C 1 YY -0.00609 0.06402
21 C 1 ZZ -0.00769 0.06268
22 C 1 XY 0.00000 0.00000
23 C 1 XZ 0.00000 0.00000
24 C 1 YZ 0.00000 0.00000
25 C 1 XX 0.10909 0.22566
26 C 1 YY 0.11183 0.23170
27 C 1 ZZ 0.10909 0.22566
28 C 1 XY 0.00000 0.00000
29 C 1 XZ 0.00000 0.00000
30 C 1 YZ 0.00000 0.00000
31 C 1 XX -0.12137 0.06674
32 C 1 YY -0.10834 0.07672
33 C 1 ZZ -0.12137 0.06674
34 C 1 XY 0.00000 0.00000
35 C 1 XZ 0.00000 0.00000
36 C 1 YZ 0.00000 0.00000
37 C XXX 0.00000 0.00000
38 C YYY -0.02603 0.23415
39 C ZZZ 0.00000 0.00000
40 C XXY 0.00637 0.11981
41 C XXZ 0.00000 0.00000
42 C YYX 0.00000 0.00000
43 C YYZ 0.00000 0.00000
44 C ZZX 0.00000 0.00000
45 C ZZY 0.00637 0.11981
46 C XYZ 0.00000 0.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 6.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.000000 0.000000 6.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 0.000 0.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-2.674441 0.435056 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 168.86%, TOTAL = 168.37%
......END OF NBO ANALYSIS......
CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 168.02%
396861 WORDS OF DYNAMIC MEMORY USED
132062 BYTES OF HEAP MEMORY USED, 81271 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY 20:08:31 9-MAY-2014
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