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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 19 13:39:27 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a RHF CCSD_T energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cctriples
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 13:39:27 2008
--------------
INPUT
--------------
LABEL = PRC Calcs: PVTZ/CCSD(T) Pyramidal
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 2
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON -0.250355750000 1.919453110000 0.000000000000
NITROGEN 0.407834570000 4.082364250000 0.000000000000
CARBON -1.240270540000 -0.600054520000 0.000000000000
CARBON 0.376633350000 -2.535943590000 1.443314290000
CARBON 0.376633350000 -2.535943590000 -1.443314290000
HYDROGEN 2.163609100000 -1.955859340000 2.348215820000
HYDROGEN -0.607099240000 -4.064912740000 2.454030870000
HYDROGEN 2.163609100000 -1.955859340000 -2.348215820000
HYDROGEN -0.607099240000 -4.064912740000 -2.454030870000
-Rotational constants (cm-1) :
A = 0.55549 B = 0.11749 C = 0.10935
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 1.919452863920 -0.000000000000 -0.250355806251
NITROGEN 4.082364013942 -0.000000000000 0.407834480816
CARBON -0.600054781152 -0.000000000000 -1.240270557888
CARBON -2.535943826533 1.443314290000 0.376633361588
CARBON -2.535943826533 -1.443314290000 0.376633361588
HYDROGEN -1.955859549324 2.348215820000 2.163609102756
HYDROGEN -4.064912991512 2.454030870000 -0.607099205131
HYDROGEN -1.955859549324 -2.348215820000 2.163609102756
HYDROGEN -4.064912991512 -2.454030870000 -0.607099205131
-SYMMETRY INFORMATION:
Computational point group is Cs
Number of irr. rep. = 2
Number of atoms = 9
Number of unique atoms = 6
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 11420.00000000 0.00052300)
( 1712.00000000 0.00404500)
( 389.30000000 0.02077500)
( 110.00000000 0.08072700)
( 35.57000000 0.23307400)
( 12.54000000 0.43350100)
( 4.64400000 0.34747200)
( 1.29300000 0.04126200)
( 0.51180000 -0.00850800)
( 0.17870000 0.00238400) )
(S ( 11420.00000000 -0.00011500)
( 1712.00000000 -0.00089500)
( 389.30000000 -0.00462400)
( 110.00000000 -0.01852800)
( 35.57000000 -0.05733900)
( 12.54000000 -0.13207600)
( 4.64400000 -0.17251000)
( 1.29300000 0.15181400)
( 0.51180000 0.59994400)
( 0.17870000 0.38746200) )
(S ( 1.29300000 1.00000000) )
(S ( 0.17870000 1.00000000) )
(P ( 26.63000000 0.01467000)
( 5.94800000 0.09176400)
( 1.74200000 0.29868300)
( 0.55500000 0.49848700)
( 0.17250000 0.33702300) )
(P ( 0.55500000 1.00000000) )
(P ( 0.17250000 1.00000000) )
(D ( 1.65400000 1.00000000) )
(D ( 0.46900000 1.00000000) )
(F ( 1.09300000 1.00000000) )
(S ( 0.05760000 1.00000000) )
(P ( 0.04910000 1.00000000) )
(D ( 0.15100000 1.00000000) )
(F ( 0.36400000 1.00000000) )
)
-Basis set on unique center 3:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 4:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 5:
( (S ( 33.87000000 0.00606800)
( 5.09500000 0.04530800)
( 1.15900000 0.20282200)
( 0.32580000 0.50390300)
( 0.10270000 0.38342100) )
(S ( 0.32580000 1.00000000) )
(S ( 0.10270000 1.00000000) )
(P ( 1.40700000 1.00000000) )
(P ( 0.38800000 1.00000000) )
(D ( 1.05700000 1.00000000) )
(S ( 0.02526000 1.00000000) )
(P ( 0.10200000 1.00000000) )
(D ( 0.24700000 1.00000000) )
)
-Basis set on unique center 6:
( (S ( 33.87000000 0.00606800)
( 5.09500000 0.04530800)
( 1.15900000 0.20282200)
( 0.32580000 0.50390300)
( 0.10270000 0.38342100) )
(S ( 0.32580000 1.00000000) )
(S ( 0.10270000 1.00000000) )
(P ( 1.40700000 1.00000000) )
(P ( 0.38800000 1.00000000) )
(D ( 1.05700000 1.00000000) )
(S ( 0.02526000 1.00000000) )
(P ( 0.10200000 1.00000000) )
(D ( 0.24700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 106
Number of primitives = 170
Number of AO = 375
Number of SO = 322
Irrep Number of SO
----- ------------
1 182
2 140
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON -0.250355806251 1.919452863920 -0.000000000000
NITROGEN 0.407834480816 4.082364013942 -0.000000000000
CARBON -1.240270557888 -0.600054781152 -0.000000000000
CARBON 0.376633361588 -2.535943826533 1.443314290000
HYDROGEN 2.163609102756 -1.955859549324 2.348215820000
HYDROGEN -0.607099205131 -4.064912991512 2.454030870000
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON -0.250355806251 1.919452863920 -0.000000000000
NITROGEN 0.407834480816 4.082364013942 -0.000000000000
CARBON -1.240270557888 -0.600054781152 -0.000000000000
CARBON 0.376633361588 -2.535943826533 1.443314290000
CARBON 0.376633361588 -2.535943826533 -1.443314290000
HYDROGEN 2.163609102756 -1.955859549324 2.348215820000
HYDROGEN -0.607099205131 -4.064912991512 2.454030870000
HYDROGEN 2.163609102756 -1.955859549324 -2.348215820000
HYDROGEN -0.607099205131 -4.064912991512 -2.454030870000
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON -0.132482596823 1.015730786115 -0.000000000000
NITROGEN 0.215816728606 2.160294158314 -0.000000000000
CARBON -0.656322961839 -0.317535338339 -0.000000000000
CARBON 0.199305806167 -1.341963777743 0.763769085425
CARBON 0.199305806167 -1.341963777743 -0.763769085425
HYDROGEN 1.144932712908 -1.034996375742 1.242622387686
HYDROGEN -0.321263087242 -2.151059474272 1.298617304748
HYDROGEN 1.144932712908 -1.034996375742 -1.242622387686
HYDROGEN -0.321263087242 -2.151059474272 -1.298617304748
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON -0.250355806251 1.919452863920 -0.000000000000
NITROGEN 0.407834480816 4.082364013942 -0.000000000000
CARBON -1.240270557888 -0.600054781152 -0.000000000000
CARBON 0.376633361588 -2.535943826533 1.443314290000
CARBON 0.376633361588 -2.535943826533 -1.443314290000
HYDROGEN 2.163609102756 -1.955859549324 2.348215820000
HYDROGEN -0.607099205131 -4.064912991512 2.454030870000
HYDROGEN 2.163609102756 -1.955859549324 -2.348215820000
HYDROGEN -0.607099205131 -4.064912991512 -2.454030870000
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 137.161639451610
-The Interatomic Distances in angstroms:
1 2 3 4 5 6 7 8 9
1 0.0000000
2 1.1963853 0.0000000
3 1.4324829 2.6268359 0.0000000
4 2.5004300 3.5846097 1.5378223 0.0000000
5 2.5004300 3.5846097 1.5378223 1.5275382 0.0000000
6 2.7168699 3.5520766 2.3029075 1.1035124 2.2392066 0.0000000
7 3.4279156 4.5346038 2.2716696 1.1007681 2.2757560 1.8434919 0.0000000
8 2.7168699 3.5520766 2.3029075 2.2392066 1.1035124 2.4852448 3.1389849 0.0000000
9 3.4279156 4.5346038 2.2716696 2.2757560 1.1007681 3.1389849 2.5972346 1.8434919 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 19 13:39:27 2008
user time = 0.11 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 13:39:28 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 2
Integral tolerance = 1e-15
Max. memory to use = 200000000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = PRC Calcs: PVTZ/CCSD(T) Pyramidal
Number of atoms = 9
Number of atomic orbitals = 375
Number of symmetry orbitals = 322
Maximum AM in the basis = 3
-SYMMETRY INFORMATION;
Computational point group = Cs
Number of irreps = 2
-CARTESIAN COORDINATES (a.u.):
Nuc. charge X Y Z
------------- ----------------- ----------------- -----------------
6.000 -0.250355806251 1.919452863920 -0.000000000000
7.000 0.407834480816 4.082364013942 -0.000000000000
6.000 -1.240270557888 -0.600054781152 -0.000000000000
6.000 0.376633361588 -2.535943826533 1.443314290000
6.000 0.376633361588 -2.535943826533 -1.443314290000
1.000 2.163609102756 -1.955859549324 2.348215820000
1.000 -0.607099205131 -4.064912991512 2.454030870000
1.000 2.163609102756 -1.955859549324 -2.348215820000
1.000 -0.607099205131 -4.064912991512 -2.454030870000
Wrote 664223768 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 19 13:43:58 2008
user time = 212.55 seconds = 3.54 minutes
system time = 48.05 seconds = 0.80 minutes
total time = 270 seconds = 4.50 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 13:43:59 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = PRC Calcs: PVTZ/CCSD(T) Pyramidal
wfn = CCSD_T
reference = RHF
multiplicity = 1
charge = -1
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 137.1616394516097
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
using buffered io, 796 buffers, each 7070336 bytes in size
The lowest eigenvalue of the overlap matrix was 8.474388e-06
Using DOCC and SOCC to
determine occupations
Symmetry block: Ap App
DOCC: 13 5
SOCC: 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 349127040 integrals to file92
iter total energy delta E delta P diiser
1 -157.7330405752 2.948947e+02 0.000000e+00 0.000000e+00
2 -167.6121348401 9.879094e+00 1.340922e-01 1.018984e+00
3 -192.7026204663 2.509049e+01 1.340898e-01 7.178859e-01
4 -205.6592539229 1.295663e+01 7.287603e-04 9.445209e-01
5 -207.8526357095 2.193382e+00 2.928603e-04 5.002992e-01
6 -208.1924878735 3.398522e-01 1.132899e-04 1.304817e-01
7 -208.2243389088 3.185104e-02 4.111256e-05 3.196646e-02
8 -208.2309597243 6.620816e-03 1.342797e-05 1.163134e-02
9 -208.2318791485 9.194242e-04 7.904629e-06 7.251684e-03
10 -208.2320552889 1.761404e-04 3.001315e-06 1.324661e-03
11 -208.2321022532 4.696426e-05 1.797008e-06 1.027973e-03
12 -208.2321159176 1.366441e-05 9.425387e-07 4.292637e-04
13 -208.2321202164 4.298742e-06 5.286174e-07 2.352741e-04
14 -208.2321206625 4.460953e-07 1.264158e-07 8.041468e-05
15 -208.2321207249 6.246472e-08 6.599735e-08 4.196929e-05
16 -208.2321207352 1.024159e-08 4.066221e-08 8.430308e-06
17 -208.2321207364 1.256524e-09 1.660393e-08 5.672992e-06
18 -208.2321207366 1.969056e-10 5.938886e-09 1.675281e-06
19 -208.2321207366 3.092282e-11 1.817626e-09 9.208855e-07
20 -208.2321207366 7.105427e-12 6.565318e-10 3.634075e-07
21 -208.2321207367 6.366463e-12 7.751553e-10 2.258644e-07
22 -208.2321207367 -1.477929e-12 2.079759e-10 8.498173e-08
23 -208.2321207367 -2.728484e-12 1.330092e-10 8.006669e-08
24 -208.2321207367 1.477929e-12 7.400615e-11 3.089986e-08
Orbital energies (a.u.):
Doubly occupied orbitals
1Ap -15.353783 2Ap -11.081822 3Ap -11.065356
1App -11.064742 4Ap -11.020220 5Ap -0.991371
6Ap -0.930522 7Ap -0.667057 2App -0.643226
8Ap -0.484346 9Ap -0.445391 10Ap -0.356512
3App -0.342507 4App -0.294980 11Ap -0.278133
12Ap -0.261260 5App -0.191082 13Ap -0.102773
Unoccupied orbitals
14Ap 0.125471 6App 0.131986 15Ap 0.137804
7App 0.148721 16Ap 0.177435 17Ap 0.195858
18Ap 0.210411 8App 0.211932 19Ap 0.222249
9App 0.222492 20Ap 0.231727 10App 0.244169
21Ap 0.250047 11App 0.255901 22Ap 0.261371
23Ap 0.273647 12App 0.282787 13App 0.306095
24Ap 0.322191 14App 0.325429 25Ap 0.330670
26Ap 0.338913 27Ap 0.363668 28Ap 0.381878
29Ap 0.393106 15App 0.396131 30Ap 0.417114
16App 0.421095 17App 0.442160 31Ap 0.452986
32Ap 0.456382 18App 0.460464 33Ap 0.464505
34Ap 0.473031 19App 0.473442 20App 0.497801
35Ap 0.501250 21App 0.507315 36Ap 0.530754
22App 0.533961 37Ap 0.547733 38Ap 0.551715
23App 0.557227 39Ap 0.557552 24App 0.571338
40Ap 0.573631 25App 0.579117 41Ap 0.603367
42Ap 0.619076 43Ap 0.622003 26App 0.625875
27App 0.630497 44Ap 0.646821 45Ap 0.659904
28App 0.660576 46Ap 0.677004 29App 0.685082
47Ap 0.687570 30App 0.699943 48Ap 0.718647
49Ap 0.734265 31App 0.735097 32App 0.747016
50Ap 0.782122 33App 0.786308 34App 0.808827
51Ap 0.809999 52Ap 0.826962 53Ap 0.847651
35App 0.865037 54Ap 0.881526 36App 0.890254
55Ap 0.923968 56Ap 0.936533 57Ap 0.943054
37App 0.943413 38App 0.967828 39App 0.985424
58Ap 0.986556 59Ap 0.999309 60Ap 1.026519
40App 1.043173 61Ap 1.050999 41App 1.068323
62Ap 1.073298 63Ap 1.081768 42App 1.082221
43App 1.100750 64Ap 1.126217 44App 1.131971
65Ap 1.158862 66Ap 1.167746 45App 1.168845
67Ap 1.181222 68Ap 1.184590 69Ap 1.193216
46App 1.208416 47App 1.221115 70Ap 1.240127
48App 1.252639 71Ap 1.264273 49App 1.264474
72Ap 1.279651 73Ap 1.308758 50App 1.315962
51App 1.327182 74Ap 1.331987 75Ap 1.345797
52App 1.355813 76Ap 1.365870 53App 1.372849
77Ap 1.375167 78Ap 1.410556 79Ap 1.423845
54App 1.424558 80Ap 1.448871 55App 1.457477
56App 1.471889 57App 1.504336 81Ap 1.505829
58App 1.544416 59App 1.556099 82Ap 1.571986
83Ap 1.613277 84Ap 1.626103 60App 1.635399
85Ap 1.672577 61App 1.680655 86Ap 1.688656
87Ap 1.723824 62App 1.760862 88Ap 1.774906
63App 1.789167 89Ap 1.792118 64App 1.800284
90Ap 1.804470 91Ap 1.833865 65App 1.847257
66App 1.859196 92Ap 1.862456 93Ap 1.874545
67App 1.891401 68App 1.918563 94Ap 1.924819
95Ap 1.932680 96Ap 1.944911 69App 1.973484
97Ap 2.002917 98Ap 2.029353 70App 2.031260
99Ap 2.033589 71App 2.051571 100Ap 2.054317
72App 2.067143 73App 2.109226 74App 2.117797
101Ap 2.130740 102Ap 2.146555 103Ap 2.163076
75App 2.188603 104Ap 2.190571 105Ap 2.213728
76App 2.217117 77App 2.227323 106Ap 2.235755
107Ap 2.274361 78App 2.296620 108Ap 2.352335
79App 2.383063 109Ap 2.414765 80App 2.442435
110Ap 2.453676 81App 2.496991 111Ap 2.516661
82App 2.519023 83App 2.543642 112Ap 2.544626
84App 2.568757 113Ap 2.584802 85App 2.613977
86App 2.653788 114Ap 2.765422 87App 2.778279
115Ap 2.795051 116Ap 2.816061 88App 2.832745
117Ap 3.005785 118Ap 3.120426 89App 3.268577
119Ap 3.276097 120Ap 3.331964 121Ap 3.375445
122Ap 3.391607 90App 3.444902 123Ap 3.489116
91App 3.498147 124Ap 3.545707 125Ap 3.593585
92App 3.619371 93App 3.644127 126Ap 3.657188
127Ap 3.678607 128Ap 3.686519 129Ap 3.723425
94App 3.725319 130Ap 3.734597 131Ap 3.770842
95App 3.775874 96App 3.789089 132Ap 3.813343
133Ap 3.829140 97App 3.847391 134Ap 3.874618
98App 3.906302 99App 3.916102 135Ap 3.920452
100App 3.929657 136Ap 3.982153 101App 3.985502
137Ap 4.034010 102App 4.046203 138Ap 4.076049
139Ap 4.103427 103App 4.126226 140Ap 4.136508
104App 4.169070 141Ap 4.175691 105App 4.186274
142Ap 4.213819 106App 4.252427 143Ap 4.270865
107App 4.290457 144Ap 4.294793 108App 4.345985
145Ap 4.365424 109App 4.379950 146Ap 4.413272
147Ap 4.435882 148Ap 4.445620 110App 4.474070
149Ap 4.488619 111App 4.551899 112App 4.571673
113App 4.617420 150Ap 4.631566 114App 4.633097
115App 4.720861 151Ap 4.784283 152Ap 4.826373
116App 4.840537 153Ap 4.861264 154Ap 4.872633
117App 4.889872 118App 4.966522 155Ap 4.974918
156Ap 5.024844 119App 5.040508 157Ap 5.073866
120App 5.084609 158Ap 5.122183 121App 5.168852
159Ap 5.187035 160Ap 5.227930 122App 5.232995
161Ap 5.248768 123App 5.272025 124App 5.299496
162Ap 5.370247 163Ap 5.380424 125App 5.508280
164Ap 5.523790 126App 5.576490 127App 5.589032
165Ap 5.605382 166Ap 5.640381 167Ap 5.688741
128App 5.692543 129App 5.741605 168Ap 5.756184
130App 5.789412 169Ap 5.807115 170Ap 5.827014
131App 5.844432 132App 5.964429 171Ap 6.008090
133App 6.011524 134App 6.063900 172Ap 6.130836
173Ap 6.223249 174Ap 6.279940 135App 6.454745
175Ap 6.497867 136App 6.528154 137App 6.569692
176Ap 6.770273 138App 6.829014 177Ap 6.861068
139App 6.938495 178Ap 6.988337 179Ap 14.535103
180Ap 14.688088 181Ap 16.659705 140App 16.904123
182Ap 18.724247
* SCF total energy = -208.232120736653
kinetic energy = 207.599132241340
nuc. attr. energy = -767.236488348561
elec. rep. energy = 351.405235370568
potential energy = -415.831252977994
virial theorem = 1.996960178415
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 19 14:02:05 2008
user time = 147.60 seconds = 2.46 minutes
system time = 180.86 seconds = 3.01 minutes
total time = 1086 seconds = 18.10 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 14:02:05 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CCSD_T
Backtransform = No
Print Level = 2
Print TEIs = No
Reference wfn = RHF
Derivative = None
Delete TEI File = No
Memory (Mbytes) = 1600.0
Cache Level = 0
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 2
Number of SOs = 322
Number of MOs = 322
Number of active MOs = 317
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
Ap 182 4 9 0 169 0
App 140 1 4 0 135 0
Nuclear Rep. energy (chkpt) = 137.16163945160969
SCF energy (chkpt) = -208.23212073665326
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 7
Frozen-core energy = -241.401115565208670
Starting first half-transformation.
h = 0; memfree = 199896271
h = 0; rows_per_bucket = 1895
h = 0; rows_left = 1888
h = 0; nbuckets = 14
h = 1; memfree = 199899556
h = 1; rows_per_bucket = 1961
h = 1; rows_left = 1948
h = 1; nbuckets = 13
Sorting half-transformed integrals.
Starting second half-transformation.
h = 0; memfree = 199896271
h = 0; rows_per_bucket = 1895
h = 0; rows_left = 1026
h = 0; nbuckets = 14
h = 1; memfree = 199899556
h = 1; rows_per_bucket = 1961
h = 1; rows_left = 1210
h = 1; nbuckets = 13
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 19 15:58:33 2008
user time = 5668.20 seconds = 94.47 minutes
system time = 384.53 seconds = 6.41 minutes
total time = 6988 seconds = 116.47 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 15:58:33 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 1600.0
AO Basis = DISK
Make (ab|cd) = False
Cache Level = 0
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 2
Number of MOs = 322
Number of active MOs = 317
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
Ap 182 4 9 0 169 0
App 140 1 4 0 135 0
Nuclear Rep. energy (chkpt) = 137.16163945160969
SCF energy (chkpt) = -208.23212073665326
Size of irrep 0 of <ab|cd> integrals: 2188.930 (MW) / 17511.438 (MB)
Size of irrep 1 of <ab|cd> integrals: 2082.097 (MW) / 16656.775 (MB)
Total: 4271.027 (MW) / 34168.214 (MB)
Size of irrep 0 of <ia|bc> integrals: 96.426 (MW) / 771.408 (MB)
Size of irrep 1 of <ia|bc> integrals: 86.286 (MW) / 690.291 (MB)
Total: 182.712 (MW) / 1461.698 (MB)
Size of irrep 0 of tijab amplitudes: 4.538 (MW) / 36.306 (MB)
Size of irrep 1 of tijab amplitudes: 3.285 (MW) / 26.283 (MB)
Total: 7.824 (MW) / 62.589 (MB)
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
One-electron energy = -196.00696872385492
Two-electron (AA) energy = 41.04516765047771
Two-electron (BB) energy = 41.04516765047771
Two-electron (AB) energy = 50.96915645031336
Two-electron energy = 92.01432410079107
Frozen-core energy (transqt) = -241.40111556520867
Reference energy = -208.23212073666284
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 19 16:01:52 2008
user time = 50.09 seconds = 0.83 minutes
system time = 53.87 seconds = 0.90 minutes
total time = 199 seconds = 3.32 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 19 16:01:52 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 137.161639451609688
SCF energy (chkpt) = -208.232120736653258
Reference energy (file100) = -208.232120736662836
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Memory (Mbytes) = 1600.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = DISK
ABCD = NEW
Cache Level = 0
Cache Type = LOW
Print Level = 2
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.872354301569570 0.000e+00 0.000000 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
1 -0.852029244146172 9.568e-02 0.012082 0.033090 0.033090
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
2 -0.877093004147294 3.715e-02 0.011380 0.030217 0.030217
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
3 -0.883326900970352 1.451e-02 0.013513 0.037166 0.037166
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
4 -0.883132867775749 4.394e-03 0.013902 0.038306 0.038306
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
5 -0.883231457562449 2.257e-03 0.014149 0.039196 0.039196
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
6 -0.883299976943348 9.195e-04 0.014255 0.039618 0.039618
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
7 -0.883289310053150 4.816e-04 0.014290 0.039739 0.039739
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
8 -0.883279141371981 2.384e-04 0.014307 0.039789 0.039789
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
9 -0.883284250286288 1.146e-04 0.014315 0.039807 0.039807
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
10 -0.883281169346953 5.889e-05 0.014318 0.039805 0.039805
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
11 -0.883280627468934 2.196e-05 0.014317 0.039799 0.039799
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
12 -0.883279948109247 1.141e-05 0.014317 0.039796 0.039796
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
13 -0.883279653138795 5.338e-06 0.014317 0.039794 0.039794
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
14 -0.883279612838903 2.623e-06 0.014317 0.039793 0.039793
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
15 -0.883279592198010 1.368e-06 0.014317 0.039793 0.039793
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
16 -0.883279578676001 7.012e-07 0.014317 0.039793 0.039793
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
17 -0.883279574936437 3.461e-07 0.014317 0.039793 0.039793
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
18 -0.883279574577752 1.688e-07 0.014317 0.039793 0.039793
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 664223768 SO integrals for <ab||cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
19 -0.883279573713898 8.930e-08 0.014317 0.039793 0.039793
Iterations converged.
Largest TIA Amplitudes:
11 178 -0.0137354344
6 17 -0.0134377368
6 16 0.0113670415
11 177 -0.0112254021
6 12 -0.0111130681
6 15 0.0110670902
8 1 -0.0106082602
8 20 -0.0099676470
6 23 0.0090569244
11 181 0.0089603318
Largest TIjAb Amplitudes:
12 12 178 178 -0.0353788363
11 11 178 178 -0.0325843182
11 11 177 178 -0.0157833013
11 11 178 177 -0.0157833013
12 12 177 178 -0.0149912780
12 12 178 177 -0.0149912780
11 12 178 196 -0.0134527124
12 11 196 178 -0.0134527124
11 12 178 189 -0.0124827793
12 11 189 178 -0.0124827793
SCF energy (chkpt) = -208.232120736653258
Reference energy (file100) = -208.232120736662836
MP2 correlation energy = -0.872354301569577
* MP2 total energy = -209.104475038232408
CCSD correlation energy = -0.883279573713898
* CCSD total energy = -209.115400310376742
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Thu Mar 20 02:55:55 2008
user time = 37299.09 seconds = 621.65 minutes
system time = 998.43 seconds = 16.64 minutes
total time = 39243 seconds = 654.05 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Thu Mar 20 02:55:55 2008
**************************
* *
* CCTRIPLES *
* *
**************************
Wave function = CCSD_T
Reference wfn = RHF
Nuclear Rep. energy (chkpt) = 137.161639451609688
SCF energy (chkpt) = -208.232120736653258
Reference energy (file100) = -208.232120736662836
CCSD energy (file100) = -0.883279573713898
Total CCSD energy (file100) = -209.115400310376742
Number of ijk index combinations: 455
(T) energy = -0.048651052134053
* CCSD(T) total energy = -209.164051362510776
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 21 07:36:53 2008
user time = 102210.83 seconds = 1703.51 minutes
system time = 989.30 seconds = 16.49 minutes
total time = 103258 seconds = 1720.97 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Fri Mar 21 07:37:15 2008
Total PSI3 wall time 151068 seconds = 2517.80 minutes
******************************************************************************
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