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Last active February 15, 2016 12:54
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Two failed PSI4 tests
Raw
output-opt10.dat
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver
Git: Rev {master} e4070d002474257
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)
Additional Contributions by
A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
-----------------------------------------------------------------------
Psi4 started on: Mon Feb 15 13:11:28 2016
Process ID: 139669
PSI4DATADIR: /dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/lib
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
#! cc-pVTZ MP2 transition-state optimization with initial, computed Hessian.
TS_ENERGY = -304.2124075916768 # TEST
memory 32 gb
molecule CP_TRANS_HNNH_TS {
H 0.06253 -0.09777 -0.02044
N -0.00739 -0.05048 0.99681
N 1.21063 0.03767 1.46127
H 1.13085 0.26359 2.45359
C 1.55477 -1.97366 2.05826
H 2.42181 -1.93701 2.70233
C 1.53373 -2.53742 0.78690
H 2.41318 -2.82158 0.22977
C 0.23605 -2.48483 0.29729
H -0.07498 -2.73956 -0.70543
C -0.59028 -1.87742 1.26559
H -1.66646 -1.83102 1.18808
C 0.13526 -1.99756 2.57280
H -0.07433 -2.98277 3.00090
H -0.12468 -1.24008 3.30714
}
set {
basis cc-pvtz
full_hess_every 0
opt_type ts
}
thisenergy = optimize('mp2')
compare_values(TS_ENERGY, thisenergy, 6, "cc-pVTZ MP2 optimized transition-state energy") #TEST
--------------------------------------------------------------------------
Memory set to 32.000 GiB by Python script.
gradient() will perform analytic gradient computation.
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:11:28 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.360986568856 14.003074004780
N 0.633925006227 1.537856162758 0.103473431144 14.003074004780
H 0.554145006227 1.763776162758 1.095793431144 1.007825032070
C 0.978065006227 -0.473473837242 0.700463431144 12.000000000000
H 1.845105006227 -0.436823837242 1.344533431144 1.007825032070
C 0.957025006227 -1.037233837242 -0.570896568856 12.000000000000
H 1.836475006227 -1.321393837242 -1.128026568856 1.007825032070
C -0.340654993773 -0.984643837242 -1.060506568856 12.000000000000
H -0.651684993773 -1.239373837242 -2.063226568856 1.007825032070
C -1.166984993773 -0.377233837242 -0.092206568856 12.000000000000
H -2.243164993773 -0.330833837242 -0.169716568856 1.007825032070
C -0.441444993773 -0.497373837242 1.215003431144 12.000000000000
H -0.651034993773 -1.482583837242 1.643103431144 1.007825032070
H -0.701384993773 0.260106162758 1.949343431144 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10383 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.14708 B = 3112.76572 C = 2863.17197 [MHz]
Nuclear repulsion = 304.082798823504163
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5424356478E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.11217330405486 -2.36112e+02 3.80144e-02
@DF-RHF iter 2: -224.02363933590254 1.20885e+01 2.25751e-02 DIIS
@DF-RHF iter 3: -262.79335544558330 -3.87697e+01 2.29243e-02 DIIS
@DF-RHF iter 4: -296.20416623873848 -3.34108e+01 1.05426e-02 DIIS
@DF-RHF iter 5: -300.71808655646498 -4.51392e+00 5.88976e-03 DIIS
@DF-RHF iter 6: -302.66441406781689 -1.94633e+00 1.33636e-03 DIIS
@DF-RHF iter 7: -302.79694410923844 -1.32530e-01 6.71365e-04 DIIS
@DF-RHF iter 8: -302.82051415112892 -2.35700e-02 2.56465e-04 DIIS
@DF-RHF iter 9: -302.82459547268456 -4.08132e-03 1.14667e-04 DIIS
@DF-RHF iter 10: -302.82565562409525 -1.06015e-03 3.51428e-05 DIIS
@DF-RHF iter 11: -302.82579237491200 -1.36751e-04 8.55418e-06 DIIS
@DF-RHF iter 12: -302.82580846319581 -1.60883e-05 4.00210e-06 DIIS
@DF-RHF iter 13: -302.82581168452452 -3.22133e-06 1.94438e-06 DIIS
@DF-RHF iter 14: -302.82581269367370 -1.00915e-06 9.39039e-07 DIIS
@DF-RHF iter 15: -302.82581293750513 -2.43831e-07 4.03179e-07 DIIS
@DF-RHF iter 16: -302.82581299566937 -5.81642e-08 1.30977e-07 DIIS
@DF-RHF iter 17: -302.82581299991625 -4.24689e-09 4.49082e-08 DIIS
@DF-RHF iter 18: -302.82581300038828 -4.72028e-10 2.07630e-08 DIIS
@DF-RHF iter 19: -302.82581300047786 -8.95852e-11 9.63967e-09 DIIS
@DF-RHF iter 20: -302.82581300050060 -2.27374e-11 6.32417e-09 DIIS
@DF-RHF iter 21: -302.82581300051083 -1.02318e-11 2.61039e-09 DIIS
@DF-RHF iter 22: -302.82581300051254 -1.70530e-12 1.21648e-09 DIIS
@DF-RHF iter 23: -302.82581300051288 -3.41061e-13 3.94606e-10 DIIS
@DF-RHF iter 24: -302.82581300051208 7.95808e-13 1.59643e-10 DIIS
@DF-RHF iter 25: -302.82581300051288 -7.95808e-13 8.04117e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590497 2A -15.581721 3A -11.263163
4A -11.254360 5A -11.237075 6A -11.228210
7A -11.226584 8A -1.296234 9A -1.160032
10A -0.986619 11A -0.974983 12A -0.900603
13A -0.776074 14A -0.733787 15A -0.710414
16A -0.644619 17A -0.618873 18A -0.594326
19A -0.552541 20A -0.541350 21A -0.532294
22A -0.506824 23A -0.485741 24A -0.385370
25A -0.354044 26A -0.306243
Virtual:
27A 0.119123 28A 0.139237 29A 0.146973
30A 0.163953 31A 0.173157 32A 0.189956
33A 0.199166 34A 0.202017 35A 0.216441
36A 0.244323 37A 0.271243 38A 0.310522
39A 0.328576 40A 0.343538 41A 0.346342
42A 0.409049 43A 0.416241 44A 0.429171
45A 0.455434 46A 0.469627 47A 0.489052
48A 0.511161 49A 0.527657 50A 0.538897
51A 0.556803 52A 0.570565 53A 0.584585
54A 0.589223 55A 0.597594 56A 0.598954
57A 0.609229 58A 0.624698 59A 0.638710
60A 0.655103 61A 0.667859 62A 0.668749
63A 0.691015 64A 0.705097 65A 0.716682
66A 0.728111 67A 0.748580 68A 0.773608
69A 0.781014 70A 0.785016 71A 0.792822
72A 0.808250 73A 0.845337 74A 0.853983
75A 0.877265 76A 0.896551 77A 0.926236
78A 0.957136 79A 0.973390 80A 1.002527
81A 1.028851 82A 1.073634 83A 1.083432
84A 1.112199 85A 1.134570 86A 1.160794
87A 1.187545 88A 1.200871 89A 1.203210
90A 1.224464 91A 1.243743 92A 1.262153
93A 1.270547 94A 1.301914 95A 1.312434
96A 1.320407 97A 1.327127 98A 1.344728
99A 1.374170 100A 1.375108 101A 1.407154
102A 1.419550 103A 1.438184 104A 1.445544
105A 1.461586 106A 1.481114 107A 1.507044
108A 1.511494 109A 1.529878 110A 1.538009
111A 1.549876 112A 1.593532 113A 1.596287
114A 1.598651 115A 1.618780 116A 1.634870
117A 1.647272 118A 1.664474 119A 1.669988
120A 1.701437 121A 1.723407 122A 1.749711
123A 1.756784 124A 1.809818 125A 1.835479
126A 1.849515 127A 1.883476 128A 1.907185
129A 1.949433 130A 1.968637 131A 1.993939
132A 2.002040 133A 2.018667 134A 2.093725
135A 2.146188 136A 2.186421 137A 2.199896
138A 2.281387 139A 2.449668 140A 2.470744
141A 2.553693 142A 2.600669 143A 2.634055
144A 2.675711 145A 2.686853 146A 2.723022
147A 2.756380 148A 2.774414 149A 2.794373
150A 2.818406 151A 2.849346 152A 2.868924
153A 2.876888 154A 2.899605 155A 2.923562
156A 2.932656 157A 2.979369 158A 2.982720
159A 3.014273 160A 3.017810 161A 3.046178
162A 3.073676 163A 3.084955 164A 3.102283
165A 3.140132 166A 3.173349 167A 3.196119
168A 3.208207 169A 3.224792 170A 3.234103
171A 3.256660 172A 3.262394 173A 3.283445
174A 3.302212 175A 3.324584 176A 3.347733
177A 3.363278 178A 3.373957 179A 3.387430
180A 3.393917 181A 3.402676 182A 3.421592
183A 3.433409 184A 3.452078 185A 3.471825
186A 3.524611 187A 3.531011 188A 3.543009
189A 3.555817 190A 3.558691 191A 3.584605
192A 3.612514 193A 3.624991 194A 3.630730
195A 3.639432 196A 3.662280 197A 3.677062
198A 3.695806 199A 3.708258 200A 3.741184
201A 3.758940 202A 3.771948 203A 3.794883
204A 3.807066 205A 3.833216 206A 3.836916
207A 3.855376 208A 3.876337 209A 3.907529
210A 3.910898 211A 3.921903 212A 3.970824
213A 3.988554 214A 3.995041 215A 4.001876
216A 4.024023 217A 4.042641 218A 4.049924
219A 4.067147 220A 4.076028 221A 4.087735
222A 4.129810 223A 4.153278 224A 4.169390
225A 4.185328 226A 4.210909 227A 4.221574
228A 4.227978 229A 4.233942 230A 4.254707
231A 4.277397 232A 4.316407 233A 4.323691
234A 4.333412 235A 4.356099 236A 4.374154
237A 4.382949 238A 4.413443 239A 4.433324
240A 4.442777 241A 4.461663 242A 4.469462
243A 4.483970 244A 4.505204 245A 4.525592
246A 4.527790 247A 4.541818 248A 4.555585
249A 4.577720 250A 4.595148 251A 4.625614
252A 4.647104 253A 4.669790 254A 4.675009
255A 4.710422 256A 4.719201 257A 4.726511
258A 4.769958 259A 4.777195 260A 4.797191
261A 4.854278 262A 4.880232 263A 4.888880
264A 4.897852 265A 4.946993 266A 4.973175
267A 5.009918 268A 5.043668 269A 5.053189
270A 5.073784 271A 5.101638 272A 5.142421
273A 5.160772 274A 5.198353 275A 5.243551
276A 5.251150 277A 5.301642 278A 5.332623
279A 5.345474 280A 5.357006 281A 5.397026
282A 5.403490 283A 5.440259 284A 5.457248
285A 5.476054 286A 5.484323 287A 5.551736
288A 5.568324 289A 5.605987 290A 5.614545
291A 5.638160 292A 5.699821 293A 5.727460
294A 5.774904 295A 5.856783 296A 5.910824
297A 5.970200 298A 5.980889 299A 5.989474
300A 6.066754 301A 6.091521 302A 6.103648
303A 6.165067 304A 6.197423 305A 6.214009
306A 6.272236 307A 6.285952 308A 6.400288
309A 6.447102 310A 6.547045 311A 6.570532
312A 6.622391 313A 6.760350 314A 6.800598
315A 7.434144 316A 10.670785 317A 11.052461
318A 12.645520 319A 13.371909 320A 13.605465
321A 13.871488 322A 14.558454
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82581300051288
=> Energetics <=
Nuclear Repulsion Energy = 304.0827988235041630
One-Electron Energy = -1012.9320613548297842
Two-Electron Energy = 406.0234495308138207
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258130005118005
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3068 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2986 Y: 0.6576 Z: -0.9845
Dipole Moment: (a.u.)
X: -0.1944 Y: -0.6493 Z: 0.2289 Total: 0.7153
Dipole Moment: (Debye)
X: -0.4940 Y: -1.6502 Z: 0.5818 Total: 1.8182
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:11:55 2016
Module time:
user time = 26.84 seconds = 0.45 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 26.84 seconds = 0.45 minutes
system time = 0.64 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:11:55 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.360986568856 14.003074004780
N 0.633925006227 1.537856162758 0.103473431144 14.003074004780
H 0.554145006227 1.763776162758 1.095793431144 1.007825032070
C 0.978065006227 -0.473473837242 0.700463431144 12.000000000000
H 1.845105006227 -0.436823837242 1.344533431144 1.007825032070
C 0.957025006227 -1.037233837242 -0.570896568856 12.000000000000
H 1.836475006227 -1.321393837242 -1.128026568856 1.007825032070
C -0.340654993773 -0.984643837242 -1.060506568856 12.000000000000
H -0.651684993773 -1.239373837242 -2.063226568856 1.007825032070
C -1.166984993773 -0.377233837242 -0.092206568856 12.000000000000
H -2.243164993773 -0.330833837242 -0.169716568856 1.007825032070
C -0.441444993773 -0.497373837242 1.215003431144 12.000000000000
H -0.651034993773 -1.482583837242 1.643103431144 1.007825032070
H -0.701384993773 0.260106162758 1.949343431144 1.007825032070
Nuclear repulsion = 304.082798823504163
Reference energy = -302.825813000512881
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.491E-02
CGR 3 0 1 9.238E-03
CGR 4 0 1 3.337E-03
CGR 5 0 1 1.279E-03
CGR 6 0 1 6.135E-04
CGR 7 0 1 2.913E-04
CGR 8 0 1 1.179E-04
CGR 9 0 1 4.160E-05
CGR 10 0 1 1.328E-05
CGR 11 0 1 5.092E-06
CGR 12 0 1 1.645E-06
CGR 13 1 0 9.808E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258130005128805 [H]
Singles Energy = -0.0000000000000001 [H]
Same-Spin Energy = -0.3430897935212714 [H]
Opposite-Spin Energy = -1.0438624589437258 [H]
Correlation Energy = -1.3869522524649973 [H]
Total Energy = -304.2127652529778743 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143632645070905 [H]
SCS Opposite-Spin Energy = -1.2526349507324708 [H]
SCS Correlation Energy = -1.3669982152395614 [H]
SCS Total Energy = -304.1928112157524424 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002849248654 0.004013527757 0.002108150804
2 0.012316580552 0.006082224173 0.001003061678
3 -0.012863196182 -0.000004639337 -0.004814012187
4 0.003557718187 0.002754654138 -0.001722180291
5 0.000583764990 -0.002861614742 -0.003086660735
6 0.002066091200 0.000179139673 0.001904272752
7 -0.005330036776 0.000584959996 0.000558574673
8 0.003173519445 -0.001036130959 -0.000603958949
9 0.005053140873 0.000744284989 0.003617098134
10 -0.001398011301 -0.000942586147 -0.002888645231
11 0.001976736716 -0.006784448504 -0.002053140953
12 -0.002553175598 0.000882278876 -0.001521862369
13 -0.000890568313 -0.002892251286 0.003151007501
14 -0.001744162889 -0.001356894006 0.002402088109
15 -0.001099152251 0.000637495374 0.001946207066
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:21 2016
Module time:
user time = 82.99 seconds = 1.38 minutes
system time = 2.61 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 109.83 seconds = 1.83 minutes
system time = 3.25 seconds = 0.05 minutes
total time = 113 seconds = 1.88 minutes
CURRENT ENERGY: -304.2127652530
-------------------------------------------------------------
Using finite-differences of gradients to determine vibrational frequencies and
normal modes. Resulting frequencies are only valid at stationary points.
Generating geometries for use with 3-point formula.
Displacement size will be 5.00e-03.
Number of atoms is 15.
Number of irreps is 1.
Number of SALCS is 39.
Index of salcs per irrep:
1 : 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
Number of SALC's per irrep:
Irrep 1: 39
Number of geometries (including reference) is 79.
Number of displacements per irrep:
Irrep 1: 78
-------------------------------------------------------------
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 1 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:21 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.516759944931 1.402427990435 -1.378252173373 1.007825032070
N -0.584022515412 1.449719592251 -0.361004296133 14.003074004780
N 0.633985408390 1.537841589147 0.103492687728 14.003074004780
H 0.554180471641 1.763763417766 1.095810266558 1.007825032070
C 0.978061044015 -0.473496325404 0.700493126063 12.000000000000
H 1.845082330312 -0.436866260949 1.344589452653 1.007825032070
C 0.957046686934 -1.037255834791 -0.570867515860 12.000000000000
H 1.836507070925 -1.321436049074 -1.127970814208 1.007825032070
C -0.340617237810 -0.984636000279 -1.060516917712 12.000000000000
H -0.651622647582 -1.239358844667 -2.063246363068 1.007825032070
C -1.166962675308 -0.377207009392 -0.092242004690 12.000000000000
H -2.243139255160 -0.330782269101 -0.169784681055 1.007825032070
C -0.441465128660 -0.497363695667 1.214990024606 12.000000000000
H -0.651090775881 -1.482568879822 1.643083655342 1.007825032070
H -0.701410012409 0.260122275984 1.949322136042 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10383 C = 0.09550 [cm^-1]
Rotational constants: A = 4011.07935 B = 3112.81100 C = 2863.07760 [MHz]
Nuclear repulsion = 304.081116539454740
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5427362572E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.10634893727223 -2.36106e+02 3.80176e-02
@DF-RHF iter 2: -224.02620547002567 1.20801e+01 2.25606e-02 DIIS
@DF-RHF iter 3: -262.72046273393340 -3.86943e+01 2.29422e-02 DIIS
@DF-RHF iter 4: -296.19923035450637 -3.34788e+01 1.05504e-02 DIIS
@DF-RHF iter 5: -300.73276550294082 -4.53354e+00 5.86197e-03 DIIS
@DF-RHF iter 6: -302.66801907118173 -1.93525e+00 1.31630e-03 DIIS
@DF-RHF iter 7: -302.79809907383861 -1.30080e-01 6.54350e-04 DIIS
@DF-RHF iter 8: -302.82059410862058 -2.24950e-02 2.53985e-04 DIIS
@DF-RHF iter 9: -302.82462444057393 -4.03033e-03 1.13077e-04 DIIS
@DF-RHF iter 10: -302.82565596735475 -1.03153e-03 3.51368e-05 DIIS
@DF-RHF iter 11: -302.82579131266704 -1.35345e-04 8.63086e-06 DIIS
@DF-RHF iter 12: -302.82580794052257 -1.66279e-05 4.02743e-06 DIIS
@DF-RHF iter 13: -302.82581132865772 -3.38814e-06 1.94053e-06 DIIS
@DF-RHF iter 14: -302.82581238308472 -1.05443e-06 9.07379e-07 DIIS
@DF-RHF iter 15: -302.82581261635261 -2.33268e-07 3.97738e-07 DIIS
@DF-RHF iter 16: -302.82581267057236 -5.42198e-08 1.30171e-07 DIIS
@DF-RHF iter 17: -302.82581267457618 -4.00382e-09 4.43297e-08 DIIS
@DF-RHF iter 18: -302.82581267504185 -4.65661e-10 2.09261e-08 DIIS
@DF-RHF iter 19: -302.82581267513359 -9.17453e-11 9.83797e-09 DIIS
@DF-RHF iter 20: -302.82581267516053 -2.69438e-11 6.33840e-09 DIIS
@DF-RHF iter 21: -302.82581267516997 -9.43601e-12 2.65760e-09 DIIS
@DF-RHF iter 22: -302.82581267517202 -2.04636e-12 1.20364e-09 DIIS
@DF-RHF iter 23: -302.82581267517202 0.00000e+00 3.83570e-10 DIIS
@DF-RHF iter 24: -302.82581267517168 3.41061e-13 1.56959e-10 DIIS
@DF-RHF iter 25: -302.82581267517224 -5.68434e-13 7.93201e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590456 2A -15.581734 3A -11.263149
4A -11.254363 5A -11.237063 6A -11.228210
7A -11.226580 8A -1.296157 9A -1.160017
10A -0.986652 11A -0.974971 12A -0.900673
13A -0.776067 14A -0.733782 15A -0.710419
16A -0.644589 17A -0.619075 18A -0.594252
19A -0.552537 20A -0.541348 21A -0.532286
22A -0.506821 23A -0.485712 24A -0.385269
25A -0.354012 26A -0.306251
Virtual:
27A 0.119112 28A 0.139245 29A 0.146963
30A 0.163948 31A 0.173163 32A 0.189952
33A 0.199187 34A 0.202012 35A 0.216441
36A 0.244320 37A 0.271250 38A 0.310529
39A 0.328584 40A 0.343543 41A 0.346353
42A 0.409075 43A 0.416238 44A 0.429185
45A 0.455466 46A 0.469671 47A 0.489050
48A 0.511182 49A 0.527714 50A 0.538928
51A 0.556777 52A 0.570586 53A 0.584581
54A 0.589206 55A 0.597602 56A 0.599020
57A 0.609183 58A 0.624608 59A 0.638737
60A 0.655092 61A 0.667858 62A 0.668777
63A 0.691018 64A 0.705077 65A 0.716729
66A 0.728084 67A 0.748649 68A 0.773643
69A 0.781013 70A 0.785002 71A 0.792806
72A 0.808263 73A 0.845380 74A 0.854170
75A 0.877258 76A 0.896549 77A 0.926264
78A 0.957211 79A 0.973240 80A 1.002550
81A 1.028891 82A 1.073640 83A 1.083398
84A 1.112023 85A 1.134498 86A 1.160800
87A 1.187544 88A 1.200990 89A 1.203168
90A 1.224606 91A 1.243776 92A 1.262233
93A 1.270594 94A 1.301874 95A 1.312451
96A 1.320210 97A 1.327132 98A 1.344760
99A 1.374160 100A 1.375111 101A 1.407153
102A 1.419658 103A 1.438199 104A 1.445604
105A 1.461571 106A 1.481000 107A 1.506903
108A 1.511487 109A 1.529949 110A 1.538056
111A 1.549792 112A 1.593473 113A 1.596258
114A 1.598624 115A 1.618738 116A 1.634929
117A 1.647294 118A 1.664516 119A 1.669966
120A 1.701418 121A 1.723645 122A 1.749397
123A 1.756767 124A 1.809824 125A 1.835333
126A 1.849428 127A 1.883488 128A 1.907079
129A 1.949526 130A 1.968725 131A 1.994150
132A 2.002095 133A 2.018751 134A 2.093813
135A 2.146303 136A 2.186546 137A 2.199901
138A 2.281472 139A 2.449648 140A 2.470719
141A 2.553748 142A 2.600740 143A 2.634055
144A 2.675772 145A 2.686807 146A 2.723035
147A 2.756272 148A 2.774460 149A 2.794386
150A 2.818397 151A 2.849349 152A 2.868928
153A 2.876944 154A 2.899405 155A 2.923587
156A 2.932641 157A 2.979339 158A 2.982757
159A 3.014283 160A 3.017748 161A 3.046187
162A 3.073714 163A 3.085008 164A 3.102137
165A 3.140042 166A 3.173372 167A 3.196004
168A 3.208281 169A 3.224788 170A 3.234111
171A 3.256693 172A 3.262480 173A 3.283466
174A 3.302238 175A 3.324750 176A 3.347762
177A 3.363260 178A 3.373926 179A 3.387431
180A 3.393909 181A 3.402639 182A 3.421606
183A 3.433404 184A 3.452116 185A 3.471830
186A 3.524614 187A 3.531135 188A 3.543025
189A 3.555884 190A 3.558577 191A 3.584662
192A 3.612590 193A 3.625041 194A 3.630719
195A 3.639449 196A 3.662216 197A 3.677061
198A 3.695629 199A 3.708197 200A 3.741350
201A 3.758896 202A 3.772102 203A 3.795019
204A 3.806884 205A 3.833104 206A 3.836946
207A 3.855133 208A 3.876515 209A 3.907651
210A 3.910942 211A 3.921808 212A 3.970796
213A 3.988673 214A 3.995116 215A 4.001971
216A 4.024225 217A 4.042684 218A 4.050319
219A 4.067214 220A 4.076370 221A 4.087788
222A 4.129746 223A 4.153489 224A 4.169258
225A 4.185378 226A 4.210779 227A 4.221483
228A 4.228108 229A 4.233766 230A 4.254737
231A 4.277557 232A 4.316322 233A 4.323679
234A 4.333275 235A 4.355974 236A 4.374165
237A 4.382852 238A 4.413373 239A 4.433572
240A 4.442752 241A 4.461652 242A 4.469681
243A 4.484048 244A 4.505130 245A 4.525566
246A 4.527724 247A 4.541837 248A 4.555643
249A 4.577760 250A 4.595096 251A 4.625629
252A 4.647196 253A 4.669844 254A 4.675057
255A 4.710502 256A 4.719123 257A 4.726467
258A 4.769968 259A 4.777176 260A 4.797159
261A 4.854356 262A 4.880303 263A 4.889023
264A 4.898111 265A 4.946890 266A 4.973170
267A 5.009918 268A 5.043677 269A 5.053197
270A 5.073569 271A 5.101649 272A 5.142356
273A 5.160789 274A 5.198320 275A 5.243505
276A 5.251187 277A 5.301950 278A 5.332707
279A 5.345296 280A 5.356906 281A 5.396665
282A 5.403355 283A 5.440195 284A 5.457009
285A 5.475972 286A 5.484383 287A 5.551556
288A 5.568259 289A 5.605986 290A 5.614561
291A 5.637669 292A 5.698290 293A 5.727448
294A 5.774920 295A 5.856786 296A 5.910934
297A 5.970825 298A 5.980644 299A 5.989573
300A 6.066779 301A 6.091671 302A 6.103851
303A 6.165088 304A 6.197388 305A 6.214438
306A 6.272252 307A 6.285781 308A 6.400630
309A 6.447211 310A 6.548788 311A 6.570538
312A 6.622618 313A 6.760109 314A 6.800649
315A 7.433545 316A 10.670927 317A 11.051196
318A 12.645569 319A 13.372008 320A 13.605860
321A 13.871607 322A 14.558528
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82581267517224
=> Energetics <=
Nuclear Repulsion Energy = 304.0811165394547402
One-Electron Energy = -1012.9289773139104227
Two-Electron Energy = 406.0220480992832108
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258126751725285
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4954 Y: -1.3068 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.3002 Y: 0.6577 Z: -0.9848
Dipole Moment: (a.u.)
X: -0.1952 Y: -0.6491 Z: 0.2286 Total: 0.7153
Dipole Moment: (Debye)
X: -0.4961 Y: -1.6499 Z: 0.5810 Total: 1.8182
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:51 2016
Module time:
user time = 29.90 seconds = 0.50 minutes
system time = 0.51 seconds = 0.01 minutes
total time = 30 seconds = 0.50 minutes
Total time:
user time = 139.73 seconds = 2.33 minutes
system time = 3.76 seconds = 0.06 minutes
total time = 143 seconds = 2.38 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:51 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.516759944931 1.402427990435 -1.378252173373 1.007825032070
N -0.584022515412 1.449719592251 -0.361004296133 14.003074004780
N 0.633985408390 1.537841589147 0.103492687728 14.003074004780
H 0.554180471641 1.763763417766 1.095810266558 1.007825032070
C 0.978061044015 -0.473496325404 0.700493126063 12.000000000000
H 1.845082330312 -0.436866260949 1.344589452653 1.007825032070
C 0.957046686934 -1.037255834791 -0.570867515860 12.000000000000
H 1.836507070925 -1.321436049074 -1.127970814208 1.007825032070
C -0.340617237810 -0.984636000279 -1.060516917712 12.000000000000
H -0.651622647582 -1.239358844667 -2.063246363068 1.007825032070
C -1.166962675308 -0.377207009392 -0.092242004690 12.000000000000
H -2.243139255160 -0.330782269101 -0.169784681055 1.007825032070
C -0.441465128660 -0.497363695667 1.214990024606 12.000000000000
H -0.651090775881 -1.482568879822 1.643083655342 1.007825032070
H -0.701410012409 0.260122275984 1.949322136042 1.007825032070
Nuclear repulsion = 304.081116539454740
Reference energy = -302.825812675172244
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.492E-02
CGR 3 0 1 9.243E-03
CGR 4 0 1 3.337E-03
CGR 5 0 1 1.278E-03
CGR 6 0 1 6.139E-04
CGR 7 0 1 2.918E-04
CGR 8 0 1 1.179E-04
CGR 9 0 1 4.166E-05
CGR 10 0 1 1.324E-05
CGR 11 0 1 5.100E-06
CGR 12 0 1 1.632E-06
CGR 13 1 0 9.753E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258126751722443 [H]
Singles Energy = -0.0000000000000001 [H]
Same-Spin Energy = -0.3430856229829519 [H]
Opposite-Spin Energy = -1.0438516288607562 [H]
Correlation Energy = -1.3869372518437084 [H]
Total Energy = -304.2127499270159774 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143618743276506 [H]
SCS Opposite-Spin Energy = -1.2526219546329074 [H]
SCS Correlation Energy = -1.3669838289605583 [H]
SCS Total Energy = -304.1927965041327866 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.003186709771 0.003972032494 0.002196657490
2 0.012559616649 0.006116247125 0.000614885320
3 -0.012811340185 0.000028420572 -0.004523030221
4 0.003589867419 0.002755711356 -0.001692915226
5 0.000589545061 -0.002873221924 -0.003078167860
6 0.002065516748 0.000178919209 0.001904262458
7 -0.005326573496 0.000583463708 0.000563721324
8 0.003173904111 -0.001036721719 -0.000603591301
9 0.005046094377 0.000740258809 0.003625512234
10 -0.001399269453 -0.000941837100 -0.002888492802
11 0.001978034885 -0.006810170297 -0.002087288173
12 -0.002550236392 0.000885480599 -0.001524138435
13 -0.000883603316 -0.002881032572 0.003145271818
14 -0.001746659984 -0.001355227293 0.002398997018
15 -0.001098186651 0.000637677025 0.001948316357
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:15:17 2016
Module time:
user time = 83.38 seconds = 1.39 minutes
system time = 2.62 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 223.12 seconds = 3.72 minutes
system time = 6.38 seconds = 0.11 minutes
total time = 229 seconds = 3.82 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 2 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:15:17 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.511590042615 1.402404335080 -1.378220964339 1.007825032070
N -0.584167472134 1.449692733265 -0.360968841579 14.003074004780
N 0.633864604064 1.537870736368 0.103454174560 14.003074004780
H 0.554109540813 1.763788907750 1.095776595730 1.007825032070
C 0.978068968439 -0.473451349080 0.700433736225 12.000000000000
H 1.845127682142 -0.436781413535 1.344477409635 1.007825032070
C 0.957003325520 -1.037211839693 -0.570925621852 12.000000000000
H 1.836442941529 -1.321351625410 -1.128082323504 1.007825032070
C -0.340692749736 -0.984651674206 -1.060496220000 12.000000000000
H -0.651747339964 -1.239388829817 -2.063206774644 1.007825032070
C -1.167007312239 -0.377260665093 -0.092171133021 12.000000000000
H -2.243190732386 -0.330885405383 -0.169648456657 1.007825032070
C -0.441424858886 -0.497383978817 1.215016837682 12.000000000000
H -0.650979211666 -1.482598794663 1.643123206946 1.007825032070
H -0.701359975138 0.260090049531 1.949364726246 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10383 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.21439 B = 3112.72037 C = 2863.26618 [MHz]
Nuclear repulsion = 304.084453033629927
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5421410540E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.11824822164084 -2.36118e+02 3.80111e-02
@DF-RHF iter 2: -224.02102427483777 1.20972e+01 2.25882e-02 DIIS
@DF-RHF iter 3: -262.86528220278052 -3.88443e+01 2.29096e-02 DIIS
@DF-RHF iter 4: -296.21047542974162 -3.33452e+01 1.05343e-02 DIIS
@DF-RHF iter 5: -300.70348405725002 -4.49301e+00 5.91721e-03 DIIS
@DF-RHF iter 6: -302.66105947063937 -1.95758e+00 1.35497e-03 DIIS
@DF-RHF iter 7: -302.79586688135731 -1.34807e-01 6.86683e-04 DIIS
@DF-RHF iter 8: -302.82044853226347 -2.45817e-02 2.58280e-04 DIIS
@DF-RHF iter 9: -302.82456922555360 -4.12069e-03 1.15961e-04 DIIS
@DF-RHF iter 10: -302.82565282899208 -1.08360e-03 3.52038e-05 DIIS
@DF-RHF iter 11: -302.82579111188755 -1.38283e-04 8.50595e-06 DIIS
@DF-RHF iter 12: -302.82580676705942 -1.56552e-05 3.99305e-06 DIIS
@DF-RHF iter 13: -302.82580986314150 -3.09608e-06 1.95088e-06 DIIS
@DF-RHF iter 14: -302.82581083785368 -9.74712e-07 9.55405e-07 DIIS
@DF-RHF iter 15: -302.82581108941491 -2.51561e-07 4.04498e-07 DIIS
@DF-RHF iter 16: -302.82581114935596 -5.99410e-08 1.31375e-07 DIIS
@DF-RHF iter 17: -302.82581115378679 -4.43083e-09 4.54023e-08 DIIS
@DF-RHF iter 18: -302.82581115426359 -4.76803e-10 2.06848e-08 DIIS
@DF-RHF iter 19: -302.82581115435090 -8.73115e-11 9.49444e-09 DIIS
@DF-RHF iter 20: -302.82581115437273 -2.18279e-11 6.31421e-09 DIIS
@DF-RHF iter 21: -302.82581115438205 -9.32232e-12 2.55988e-09 DIIS
@DF-RHF iter 22: -302.82581115438342 -1.36424e-12 1.22677e-09 DIIS
@DF-RHF iter 23: -302.82581115438455 -1.13687e-12 4.04214e-10 DIIS
@DF-RHF iter 24: -302.82581115438455 0.00000e+00 1.62559e-10 DIIS
@DF-RHF iter 25: -302.82581115438433 2.27374e-13 8.16475e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590538 2A -15.581709 3A -11.263176
4A -11.254357 5A -11.237087 6A -11.228211
7A -11.226589 8A -1.296311 9A -1.160046
10A -0.986586 11A -0.974995 12A -0.900533
13A -0.776081 14A -0.733791 15A -0.710410
16A -0.644650 17A -0.618671 18A -0.594400
19A -0.552545 20A -0.541353 21A -0.532302
22A -0.506828 23A -0.485770 24A -0.385469
25A -0.354077 26A -0.306235
Virtual:
27A 0.119134 28A 0.139230 29A 0.146984
30A 0.163958 31A 0.173152 32A 0.189960
33A 0.199144 34A 0.202022 35A 0.216440
36A 0.244327 37A 0.271236 38A 0.310516
39A 0.328568 40A 0.343533 41A 0.346330
42A 0.409024 43A 0.416244 44A 0.429156
45A 0.455402 46A 0.469583 47A 0.489053
48A 0.511140 49A 0.527600 50A 0.538865
51A 0.556828 52A 0.570543 53A 0.584589
54A 0.589239 55A 0.597587 56A 0.598890
57A 0.609274 58A 0.624786 59A 0.638682
60A 0.655114 61A 0.667860 62A 0.668723
63A 0.691010 64A 0.705119 65A 0.716634
66A 0.728139 67A 0.748511 68A 0.773573
69A 0.781015 70A 0.785030 71A 0.792839
72A 0.808236 73A 0.845292 74A 0.853798
75A 0.877272 76A 0.896553 77A 0.926209
78A 0.957060 79A 0.973540 80A 1.002503
81A 1.028811 82A 1.073627 83A 1.083465
84A 1.112375 85A 1.134643 86A 1.160788
87A 1.187546 88A 1.200751 89A 1.203252
90A 1.224321 91A 1.243709 92A 1.262074
93A 1.270500 94A 1.301952 95A 1.312417
96A 1.320603 97A 1.327121 98A 1.344697
99A 1.374179 100A 1.375106 101A 1.407154
102A 1.419443 103A 1.438170 104A 1.445486
105A 1.461600 106A 1.481225 107A 1.507182
108A 1.511502 109A 1.529805 110A 1.537963
111A 1.549963 112A 1.593590 113A 1.596315
114A 1.598680 115A 1.618823 116A 1.634810
117A 1.647249 118A 1.664428 119A 1.670013
120A 1.701456 121A 1.723165 122A 1.750026
123A 1.756804 124A 1.809813 125A 1.835626
126A 1.849602 127A 1.883464 128A 1.907291
129A 1.949339 130A 1.968548 131A 1.993731
132A 2.001985 133A 2.018584 134A 2.093637
135A 2.146072 136A 2.186295 137A 2.199892
138A 2.281297 139A 2.449686 140A 2.470770
141A 2.553639 142A 2.600598 143A 2.634054
144A 2.675650 145A 2.686900 146A 2.723010
147A 2.756489 148A 2.774369 149A 2.794360
150A 2.818416 151A 2.849343 152A 2.868919
153A 2.876832 154A 2.899805 155A 2.923537
156A 2.932670 157A 2.979400 158A 2.982682
159A 3.014262 160A 3.017873 161A 3.046169
162A 3.073637 163A 3.084903 164A 3.102431
165A 3.140222 166A 3.173327 167A 3.196234
168A 3.208136 169A 3.224796 170A 3.234094
171A 3.256627 172A 3.262308 173A 3.283424
174A 3.302185 175A 3.324419 176A 3.347704
177A 3.363295 178A 3.373987 179A 3.387429
180A 3.393924 181A 3.402714 182A 3.421579
183A 3.433416 184A 3.452039 185A 3.471820
186A 3.524606 187A 3.530887 188A 3.542992
189A 3.555742 190A 3.558812 191A 3.584547
192A 3.612436 193A 3.624933 194A 3.630749
195A 3.639416 196A 3.662345 197A 3.677062
198A 3.695984 199A 3.708321 200A 3.741015
201A 3.758984 202A 3.771793 203A 3.794748
204A 3.807247 205A 3.833323 206A 3.836887
207A 3.855623 208A 3.876157 209A 3.907405
210A 3.910848 211A 3.922007 212A 3.970852
213A 3.988428 214A 3.994964 215A 4.001784
216A 4.023822 217A 4.042585 218A 4.049538
219A 4.067080 220A 4.075686 221A 4.087683
222A 4.129874 223A 4.153067 224A 4.169520
225A 4.185278 226A 4.211028 227A 4.221664
228A 4.227845 229A 4.234134 230A 4.254676
231A 4.277237 232A 4.316492 233A 4.323699
234A 4.333554 235A 4.356226 236A 4.374142
237A 4.383048 238A 4.413515 239A 4.433076
240A 4.442801 241A 4.461671 242A 4.469246
243A 4.483893 244A 4.505272 245A 4.525618
246A 4.527856 247A 4.541802 248A 4.555533
249A 4.577682 250A 4.595198 251A 4.625599
252A 4.647014 253A 4.669735 254A 4.674961
255A 4.710341 256A 4.719278 257A 4.726554
258A 4.769947 259A 4.777215 260A 4.797223
261A 4.854200 262A 4.880159 263A 4.888730
264A 4.897597 265A 4.947098 266A 4.973180
267A 5.009917 268A 5.043658 269A 5.053179
270A 5.073997 271A 5.101627 272A 5.142486
273A 5.160754 274A 5.198378 275A 5.243593
276A 5.251112 277A 5.301328 278A 5.332542
279A 5.345640 280A 5.357105 281A 5.397385
282A 5.403623 283A 5.440319 284A 5.457492
285A 5.476137 286A 5.484264 287A 5.551913
288A 5.568386 289A 5.605990 290A 5.614529
291A 5.638631 292A 5.701364 293A 5.727478
294A 5.774888 295A 5.856781 296A 5.910712
297A 5.969563 298A 5.981089 299A 5.989407
300A 6.066727 301A 6.091368 302A 6.103445
303A 6.165045 304A 6.197457 305A 6.213577
306A 6.272220 307A 6.286120 308A 6.399946
309A 6.446991 310A 6.545288 311A 6.570528
312A 6.622159 313A 6.760584 314A 6.800546
315A 7.434744 316A 10.670626 317A 11.053714
318A 12.645468 319A 13.371812 320A 13.605055
321A 13.871365 322A 14.558378
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82581115438433
=> Energetics <=
Nuclear Repulsion Energy = 304.0844530336299272
One-Electron Energy = -1012.9350911560909481
Two-Electron Energy = 406.0248269680772069
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258111543838709
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4906 Y: -1.3068 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2971 Y: 0.6574 Z: -0.9842
Dipole Moment: (a.u.)
X: -0.1936 Y: -0.6494 Z: 0.2292 Total: 0.7153
Dipole Moment: (Debye)
X: -0.4920 Y: -1.6505 Z: 0.5826 Total: 1.8182
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:15:45 2016
Module time:
user time = 26.88 seconds = 0.45 minutes
system time = 0.53 seconds = 0.01 minutes
total time = 28 seconds = 0.47 minutes
Total time:
user time = 250.00 seconds = 4.17 minutes
system time = 6.94 seconds = 0.12 minutes
total time = 257 seconds = 4.28 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:15:45 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.511590042615 1.402404335080 -1.378220964339 1.007825032070
N -0.584167472134 1.449692733265 -0.360968841579 14.003074004780
N 0.633864604064 1.537870736368 0.103454174560 14.003074004780
H 0.554109540813 1.763788907750 1.095776595730 1.007825032070
C 0.978068968439 -0.473451349080 0.700433736225 12.000000000000
H 1.845127682142 -0.436781413535 1.344477409635 1.007825032070
C 0.957003325520 -1.037211839693 -0.570925621852 12.000000000000
H 1.836442941529 -1.321351625410 -1.128082323504 1.007825032070
C -0.340692749736 -0.984651674206 -1.060496220000 12.000000000000
H -0.651747339964 -1.239388829817 -2.063206774644 1.007825032070
C -1.167007312239 -0.377260665093 -0.092171133021 12.000000000000
H -2.243190732386 -0.330885405383 -0.169648456657 1.007825032070
C -0.441424858886 -0.497383978817 1.215016837682 12.000000000000
H -0.650979211666 -1.482598794663 1.643123206946 1.007825032070
H -0.701359975138 0.260090049531 1.949364726246 1.007825032070
Nuclear repulsion = 304.084453033629927
Reference energy = -302.825811154384326
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.013E-01
CGR 2 0 1 2.490E-02
CGR 3 0 1 9.234E-03
CGR 4 0 1 3.336E-03
CGR 5 0 1 1.279E-03
CGR 6 0 1 6.132E-04
CGR 7 0 1 2.909E-04
CGR 8 0 1 1.179E-04
CGR 9 0 1 4.158E-05
CGR 10 0 1 1.335E-05
CGR 11 0 1 5.110E-06
CGR 12 0 1 1.691E-06
CGR 13 0 1 1.008E-06
CGR 14 1 0 4.222E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258111543843256 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3430941160247446 [H]
Opposite-Spin Energy = -1.0438735922340503 [H]
Correlation Energy = -1.3869677082587952 [H]
Total Energy = -304.2127788626431197 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143647053415815 [H]
SCS Opposite-Spin Energy = -1.2526483106808604 [H]
SCS Correlation Energy = -1.3670130160224421 [H]
SCS Total Energy = -304.1928241704067659 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002510480180 0.004054736748 0.002016243307
2 0.012072909416 0.006048533162 0.001395657961
3 -0.012915699091 -0.000037949537 -0.005105610639
4 0.003525569665 0.002753611060 -0.001751663209
5 0.000577939497 -0.002849931846 -0.003095157968
6 0.002066688644 0.000179354709 0.001904305237
7 -0.005333553651 0.000586468841 0.000553373267
8 0.003173163654 -0.001035548898 -0.000604340143
9 0.005060264627 0.000748265045 0.003608716108
10 -0.001396764458 -0.000943350021 -0.002888831332
11 0.001975424543 -0.006758523177 -0.002019107695
12 -0.002556135838 0.000879057449 -0.001519582864
13 -0.000897523420 -0.002903449363 0.003156744667
14 -0.001741677255 -0.001358581225 0.002405162643
15 -0.001100126159 0.000637307041 0.001944090663
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:17:12 2016
Module time:
user time = 84.86 seconds = 1.41 minutes
system time = 2.56 seconds = 0.04 minutes
total time = 87 seconds = 1.45 minutes
Total time:
user time = 334.86 seconds = 5.58 minutes
system time = 9.50 seconds = 0.16 minutes
total time = 344 seconds = 5.73 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 3 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:17:12 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.399811536335 -1.378206145203 1.007825032070
N -0.584083669389 1.449746467038 -0.360955182854 14.003074004780
N 0.633936423561 1.537877144899 0.103508240544 14.003074004780
H 0.554156901132 1.763775770221 1.095833145280 1.007825032070
C 0.978060773451 -0.473468624869 0.700454131970 12.000000000000
H 1.845100267088 -0.436839317939 1.344525991144 1.007825032070
C 0.957018125576 -1.037200324816 -0.570918373321 12.000000000000
H 1.836466689785 -1.321354519228 -1.128053600867 1.007825032070
C -0.340660892370 -0.984589854678 -1.060528777454 12.000000000000
H -0.651691571207 -1.239295349082 -2.063254792265 1.007825032070
C -1.166987554250 -0.377195156539 -0.092216329977 12.000000000000
H -2.243167116183 -0.330785453022 -0.169726603443 1.007825032070
C -0.441450025787 -0.497369479181 1.214991887353 12.000000000000
H -0.651047855654 -1.482587400329 1.643069824621 1.007825032070
H -0.701385291057 0.260096194197 1.949348341414 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10384 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.16707 B = 3112.91363 C = 2863.28060 [MHz]
Nuclear repulsion = 304.087097476037457
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5421835743E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.12245834914916 -2.36122e+02 3.80089e-02
@DF-RHF iter 2: -224.01839912361368 1.21041e+01 2.25971e-02 DIIS
@DF-RHF iter 3: -262.91296909086952 -3.88946e+01 2.29040e-02 DIIS
@DF-RHF iter 4: -296.21796163356305 -3.33050e+01 1.05276e-02 DIIS
@DF-RHF iter 5: -300.69326393306494 -4.47530e+00 5.93649e-03 DIIS
@DF-RHF iter 6: -302.65891458832323 -1.96565e+00 1.36722e-03 DIIS
@DF-RHF iter 7: -302.79513128199017 -1.36217e-01 6.96577e-04 DIIS
@DF-RHF iter 8: -302.82039849178921 -2.52672e-02 2.59133e-04 DIIS
@DF-RHF iter 9: -302.82454083496316 -4.14234e-03 1.16685e-04 DIIS
@DF-RHF iter 10: -302.82563878610836 -1.09795e-03 3.52556e-05 DIIS
@DF-RHF iter 11: -302.82577831615788 -1.39530e-04 8.50472e-06 DIIS
@DF-RHF iter 12: -302.82579380691971 -1.54908e-05 4.00946e-06 DIIS
@DF-RHF iter 13: -302.82579685994540 -3.05303e-06 1.96526e-06 DIIS
@DF-RHF iter 14: -302.82579782581354 -9.65868e-07 9.64794e-07 DIIS
@DF-RHF iter 15: -302.82579808390744 -2.58094e-07 4.05093e-07 DIIS
@DF-RHF iter 16: -302.82579814463782 -6.07304e-08 1.31535e-07 DIIS
@DF-RHF iter 17: -302.82579814917949 -4.54168e-09 4.57656e-08 DIIS
@DF-RHF iter 18: -302.82579814966084 -4.81350e-10 2.06348e-08 DIIS
@DF-RHF iter 19: -302.82579814974827 -8.74252e-11 9.42764e-09 DIIS
@DF-RHF iter 20: -302.82579814976907 -2.08047e-11 6.31070e-09 DIIS
@DF-RHF iter 21: -302.82579814977839 -9.32232e-12 2.53121e-09 DIIS
@DF-RHF iter 22: -302.82579814977942 -1.02318e-12 1.23387e-09 DIIS
@DF-RHF iter 23: -302.82579814978044 -1.02318e-12 4.10731e-10 DIIS
@DF-RHF iter 24: -302.82579814977998 4.54747e-13 1.64895e-10 DIIS
@DF-RHF iter 25: -302.82579814977987 1.13687e-13 8.26850e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590557 2A -15.581766 3A -11.263124
4A -11.254375 5A -11.237076 6A -11.228227
7A -11.226606 8A -1.296272 9A -1.160039
10A -0.986660 11A -0.974992 12A -0.900606
13A -0.776081 14A -0.733801 15A -0.710425
16A -0.644620 17A -0.618869 18A -0.594385
19A -0.552550 20A -0.541369 21A -0.532300
22A -0.506825 23A -0.485677 24A -0.385475
25A -0.354044 26A -0.306261
Virtual:
27A 0.119093 28A 0.139229 29A 0.146967
30A 0.163937 31A 0.173151 32A 0.189950
33A 0.199169 34A 0.202009 35A 0.216509
36A 0.244324 37A 0.271215 38A 0.310534
39A 0.328571 40A 0.343520 41A 0.346320
42A 0.409058 43A 0.416210 44A 0.429174
45A 0.455392 46A 0.469703 47A 0.489066
48A 0.511139 49A 0.527606 50A 0.538917
51A 0.556689 52A 0.570501 53A 0.584581
54A 0.589215 55A 0.597573 56A 0.598832
57A 0.609203 58A 0.624684 59A 0.638686
60A 0.655084 61A 0.667788 62A 0.668693
63A 0.691028 64A 0.705108 65A 0.716678
66A 0.728083 67A 0.748653 68A 0.773661
69A 0.781027 70A 0.784968 71A 0.792810
72A 0.808244 73A 0.845327 74A 0.853899
75A 0.877304 76A 0.896485 77A 0.926245
78A 0.957127 79A 0.973248 80A 1.002528
81A 1.028871 82A 1.073634 83A 1.083417
84A 1.112123 85A 1.134575 86A 1.160803
87A 1.187544 88A 1.200807 89A 1.203363
90A 1.224604 91A 1.243776 92A 1.262178
93A 1.270581 94A 1.301980 95A 1.312420
96A 1.320430 97A 1.327160 98A 1.344840
99A 1.374232 100A 1.375114 101A 1.407112
102A 1.419417 103A 1.438203 104A 1.445538
105A 1.461578 106A 1.481121 107A 1.507089
108A 1.511431 109A 1.529847 110A 1.538007
111A 1.549864 112A 1.593495 113A 1.596361
114A 1.598642 115A 1.618769 116A 1.634830
117A 1.647306 118A 1.664551 119A 1.670016
120A 1.701470 121A 1.723523 122A 1.749665
123A 1.756664 124A 1.809606 125A 1.835697
126A 1.849639 127A 1.883510 128A 1.907125
129A 1.949331 130A 1.968544 131A 1.993876
132A 2.002067 133A 2.018522 134A 2.093806
135A 2.146204 136A 2.186424 137A 2.199881
138A 2.281318 139A 2.449701 140A 2.470707
141A 2.553457 142A 2.600546 143A 2.634084
144A 2.675756 145A 2.686803 146A 2.723002
147A 2.756525 148A 2.774510 149A 2.794311
150A 2.818441 151A 2.849546 152A 2.868920
153A 2.876881 154A 2.899370 155A 2.923503
156A 2.932549 157A 2.979557 158A 2.982660
159A 3.014266 160A 3.017881 161A 3.046174
162A 3.073707 163A 3.084979 164A 3.102315
165A 3.140156 166A 3.173191 167A 3.195968
168A 3.208102 169A 3.224840 170A 3.234114
171A 3.256631 172A 3.262317 173A 3.283369
174A 3.302270 175A 3.324534 176A 3.347642
177A 3.363188 178A 3.373912 179A 3.387298
180A 3.393799 181A 3.402645 182A 3.421551
183A 3.433421 184A 3.452062 185A 3.471950
186A 3.524531 187A 3.531018 188A 3.543123
189A 3.555953 190A 3.558725 191A 3.584585
192A 3.612611 193A 3.624940 194A 3.630664
195A 3.639388 196A 3.662350 197A 3.677133
198A 3.695987 199A 3.708305 200A 3.741409
201A 3.759017 202A 3.771913 203A 3.794874
204A 3.807231 205A 3.833099 206A 3.836964
207A 3.855274 208A 3.876497 209A 3.907572
210A 3.910606 211A 3.921904 212A 3.970792
213A 3.988599 214A 3.995048 215A 4.001878
216A 4.023962 217A 4.042710 218A 4.049707
219A 4.067185 220A 4.075894 221A 4.087690
222A 4.129834 223A 4.153361 224A 4.169432
225A 4.185455 226A 4.211096 227A 4.221583
228A 4.227992 229A 4.233925 230A 4.254712
231A 4.277449 232A 4.316388 233A 4.323753
234A 4.333426 235A 4.356090 236A 4.374123
237A 4.382979 238A 4.413331 239A 4.433712
240A 4.442777 241A 4.461565 242A 4.469735
243A 4.484085 244A 4.505261 245A 4.525476
246A 4.528046 247A 4.541639 248A 4.555784
249A 4.577610 250A 4.595301 251A 4.625616
252A 4.647260 253A 4.669822 254A 4.675162
255A 4.710241 256A 4.719144 257A 4.726490
258A 4.770062 259A 4.777142 260A 4.797196
261A 4.854336 262A 4.880224 263A 4.888961
264A 4.897643 265A 4.947023 266A 4.973146
267A 5.009918 268A 5.043700 269A 5.053201
270A 5.073846 271A 5.101744 272A 5.142355
273A 5.160733 274A 5.198633 275A 5.243609
276A 5.251239 277A 5.301390 278A 5.332355
279A 5.345323 280A 5.356950 281A 5.397109
282A 5.403486 283A 5.440298 284A 5.457335
285A 5.476066 286A 5.484455 287A 5.551671
288A 5.568252 289A 5.606039 290A 5.614566
291A 5.638036 292A 5.699528 293A 5.727529
294A 5.774904 295A 5.856801 296A 5.910939
297A 5.969839 298A 5.980661 299A 5.989395
300A 6.066828 301A 6.091466 302A 6.103512
303A 6.165029 304A 6.197356 305A 6.214054
306A 6.272390 307A 6.286172 308A 6.399867
309A 6.447114 310A 6.547020 311A 6.570525
312A 6.622477 313A 6.760256 314A 6.800564
315A 7.433835 316A 10.670892 317A 11.053105
318A 12.645920 319A 13.371866 320A 13.605692
321A 13.871758 322A 14.558413
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82579814977987
=> Energetics <=
Nuclear Repulsion Energy = 304.0870974760374565
One-Electron Energy = -1012.9398297170256456
Two-Electron Energy = 406.0269340912079770
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8257981497802120
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3091 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2992 Y: 0.6592 Z: -0.9842
Dipole Moment: (a.u.)
X: -0.1939 Y: -0.6499 Z: 0.2292 Total: 0.7159
Dipole Moment: (Debye)
X: -0.4927 Y: -1.6519 Z: 0.5825 Total: 1.8195
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:17:39 2016
Module time:
user time = 26.71 seconds = 0.45 minutes
system time = 0.47 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 361.58 seconds = 6.03 minutes
system time = 9.99 seconds = 0.17 minutes
total time = 371 seconds = 6.18 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:17:39 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.399811536335 -1.378206145203 1.007825032070
N -0.584083669389 1.449746467038 -0.360955182854 14.003074004780
N 0.633936423561 1.537877144899 0.103508240544 14.003074004780
H 0.554156901132 1.763775770221 1.095833145280 1.007825032070
C 0.978060773451 -0.473468624869 0.700454131970 12.000000000000
H 1.845100267088 -0.436839317939 1.344525991144 1.007825032070
C 0.957018125576 -1.037200324816 -0.570918373321 12.000000000000
H 1.836466689785 -1.321354519228 -1.128053600867 1.007825032070
C -0.340660892370 -0.984589854678 -1.060528777454 12.000000000000
H -0.651691571207 -1.239295349082 -2.063254792265 1.007825032070
C -1.166987554250 -0.377195156539 -0.092216329977 12.000000000000
H -2.243167116183 -0.330785453022 -0.169726603443 1.007825032070
C -0.441450025787 -0.497369479181 1.214991887353 12.000000000000
H -0.651047855654 -1.482587400329 1.643069824621 1.007825032070
H -0.701385291057 0.260096194197 1.949348341414 1.007825032070
Nuclear repulsion = 304.087097476037627
Reference energy = -302.825798149779871
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.491E-02
CGR 3 0 1 9.239E-03
CGR 4 0 1 3.335E-03
CGR 5 0 1 1.277E-03
CGR 6 0 1 6.117E-04
CGR 7 0 1 2.905E-04
CGR 8 0 1 1.175E-04
CGR 9 0 1 4.147E-05
CGR 10 0 1 1.321E-05
CGR 11 0 1 5.020E-06
CGR 12 0 1 1.581E-06
CGR 13 1 0 9.354E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8257981497798710 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3431037060649491 [H]
Opposite-Spin Energy = -1.0438830503073970 [H]
Correlation Energy = -1.3869867563723464 [H]
Total Energy = -304.2127849061521943 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143679020216497 [H]
SCS Opposite-Spin Energy = -1.2526596603688764 [H]
SCS Correlation Energy = -1.3670275623905264 [H]
SCS Total Energy = -304.1928257121704178 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002891725927 0.003811775076 0.002021789925
2 0.012294398414 0.006223104258 0.001154577180
3 -0.012838873626 0.000055008463 -0.004786243652
4 0.003569059092 0.002701633205 -0.001717920461
5 0.000586278358 -0.002871637945 -0.003102028901
6 0.002065672597 0.000180710991 0.001904411968
7 -0.005327311709 0.000583383193 0.000571710033
8 0.003173515785 -0.001035315631 -0.000604072214
9 0.005049551565 0.000746600635 0.003612222286
10 -0.001396994374 -0.000936797351 -0.002886328560
11 0.002002319761 -0.006754518239 -0.002133218713
12 -0.002551571482 0.000885758481 -0.001523330527
13 -0.000884309360 -0.002870914993 0.003146314225
14 -0.001749412222 -0.001355894617 0.002396500329
15 -0.001100596871 0.000637104464 0.001945617075
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:19:05 2016
Module time:
user time = 83.39 seconds = 1.39 minutes
system time = 2.52 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 444.97 seconds = 7.42 minutes
system time = 12.51 seconds = 0.21 minutes
total time = 457 seconds = 7.62 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 4 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:19:05 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.405020789181 -1.378266992508 1.007825032070
N -0.584106318158 1.449665858478 -0.361017954857 14.003074004780
N 0.633913588892 1.537835180617 0.103438621745 14.003074004780
H 0.554133111321 1.763776555294 1.095753717008 1.007825032070
C 0.978069239002 -0.473479049616 0.700472730319 12.000000000000
H 1.845109745366 -0.436808356545 1.344540871144 1.007825032070
C 0.957031886877 -1.037267349669 -0.570874764390 12.000000000000
H 1.836483322669 -1.321433155256 -1.127999536845 1.007825032070
C -0.340649095177 -0.984697819807 -1.060484360258 12.000000000000
H -0.651678416339 -1.239452325402 -2.063198345447 1.007825032070
C -1.166982433296 -0.377272517946 -0.092196807735 12.000000000000
H -2.243162871364 -0.330882221462 -0.169706534268 1.007825032070
C -0.441439961759 -0.497378195303 1.215014974935 12.000000000000
H -0.651022131893 -1.482580274156 1.643137037668 1.007825032070
H -0.701384696489 0.260116131318 1.949338520874 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10383 C = 0.09550 [cm^-1]
Rotational constants: A = 4011.12712 B = 3112.61755 C = 2863.06313 [MHz]
Nuclear repulsion = 304.078477995930086
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5426960578E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.10244688843676 -2.36102e+02 3.80196e-02
@DF-RHF iter 2: -224.02791937652847 1.20745e+01 2.25488e-02 DIIS
@DF-RHF iter 3: -262.66854812034666 -3.86406e+01 2.29544e-02 DIIS
@DF-RHF iter 4: -296.19400690719630 -3.35255e+01 1.05568e-02 DIIS
@DF-RHF iter 5: -300.74342251093691 -4.54942e+00 5.84153e-03 DIIS
@DF-RHF iter 6: -302.67068688267972 -1.92726e+00 1.30113e-03 DIIS
@DF-RHF iter 7: -302.79898981425862 -1.28303e-01 6.41175e-04 DIIS
@DF-RHF iter 8: -302.82067785113946 -2.16880e-02 2.51798e-04 DIIS
@DF-RHF iter 9: -302.82466355051139 -3.98570e-03 1.11742e-04 DIIS
@DF-RHF iter 10: -302.82567019259642 -1.00664e-03 3.51909e-05 DIIS
@DF-RHF iter 11: -302.82580449097617 -1.34298e-04 8.69072e-06 DIIS
@DF-RHF iter 12: -302.82582149214642 -1.70012e-05 4.04648e-06 DIIS
@DF-RHF iter 13: -302.82582500659856 -3.51445e-06 1.93480e-06 DIIS
@DF-RHF iter 14: -302.82582609377556 -1.08718e-06 8.65534e-07 DIIS
@DF-RHF iter 15: -302.82582631653355 -2.22758e-07 3.86322e-07 DIIS
@DF-RHF iter 16: -302.82582636501405 -4.84805e-08 1.28942e-07 DIIS
@DF-RHF iter 17: -302.82582636875128 -3.73723e-09 4.38257e-08 DIIS
@DF-RHF iter 18: -302.82582636921001 -4.58726e-10 2.12501e-08 DIIS
@DF-RHF iter 19: -302.82582636930414 -9.41327e-11 1.00425e-08 DIIS
@DF-RHF iter 20: -302.82582636933245 -2.83080e-11 6.37049e-09 DIIS
@DF-RHF iter 21: -302.82582636934302 -1.05729e-11 2.68938e-09 DIIS
@DF-RHF iter 22: -302.82582636934404 -1.02318e-12 1.19930e-09 DIIS
@DF-RHF iter 23: -302.82582636934472 -6.82121e-13 3.77160e-10 DIIS
@DF-RHF iter 24: -302.82582636934438 3.41061e-13 1.55520e-10 DIIS
@DF-RHF iter 25: -302.82582636934416 2.27374e-13 7.85473e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590438 2A -15.581677 3A -11.263202
4A -11.254345 5A -11.237074 6A -11.228193
7A -11.226562 8A -1.296196 9A -1.160024
10A -0.986578 11A -0.974974 12A -0.900599
13A -0.776067 14A -0.733772 15A -0.710403
16A -0.644618 17A -0.618877 18A -0.594266
19A -0.552532 20A -0.541332 21A -0.532288
22A -0.506823 23A -0.485804 24A -0.385264
25A -0.354045 26A -0.306225
Virtual:
27A 0.119153 28A 0.139245 29A 0.146980
30A 0.163969 31A 0.173163 32A 0.189961
33A 0.199162 34A 0.202026 35A 0.216372
36A 0.244323 37A 0.271271 38A 0.310510
39A 0.328580 40A 0.343556 41A 0.346363
42A 0.409040 43A 0.416271 44A 0.429168
45A 0.455476 46A 0.469551 47A 0.489037
48A 0.511183 49A 0.527708 50A 0.538876
51A 0.556916 52A 0.570628 53A 0.584589
54A 0.589231 55A 0.597614 56A 0.599080
57A 0.609255 58A 0.624711 59A 0.638733
60A 0.655122 61A 0.667922 62A 0.668814
63A 0.691004 64A 0.705087 65A 0.716685
66A 0.728140 67A 0.748506 68A 0.773557
69A 0.781000 70A 0.785065 71A 0.792834
72A 0.808255 73A 0.845346 74A 0.854069
75A 0.877226 76A 0.896617 77A 0.926227
78A 0.957145 79A 0.973532 80A 1.002525
81A 1.028832 82A 1.073634 83A 1.083448
84A 1.112277 85A 1.134565 86A 1.160786
87A 1.187546 88A 1.200934 89A 1.203056
90A 1.224323 91A 1.243708 92A 1.262127
93A 1.270513 94A 1.301847 95A 1.312449
96A 1.320384 97A 1.327093 98A 1.344619
99A 1.374109 100A 1.375101 101A 1.407195
102A 1.419683 103A 1.438165 104A 1.445552
105A 1.461594 106A 1.481107 107A 1.506998
108A 1.511558 109A 1.529908 110A 1.538010
111A 1.549890 112A 1.593568 113A 1.596211
114A 1.598661 115A 1.618791 116A 1.634910
117A 1.647237 118A 1.664395 119A 1.669961
120A 1.701405 121A 1.723290 122A 1.749755
123A 1.756904 124A 1.810032 125A 1.835261
126A 1.849392 127A 1.883442 128A 1.907243
129A 1.949535 130A 1.968730 131A 1.994003
132A 2.002010 133A 2.018814 134A 2.093644
135A 2.146171 136A 2.186417 137A 2.199911
138A 2.281455 139A 2.449634 140A 2.470781
141A 2.553929 142A 2.600791 143A 2.634026
144A 2.675664 145A 2.686903 146A 2.723043
147A 2.756238 148A 2.774321 149A 2.794435
150A 2.818371 151A 2.849149 152A 2.868924
153A 2.876895 154A 2.899841 155A 2.923620
156A 2.932766 157A 2.979178 158A 2.982785
159A 3.014279 160A 3.017740 161A 3.046182
162A 3.073645 163A 3.084931 164A 3.102251
165A 3.140109 166A 3.173507 167A 3.196270
168A 3.208313 169A 3.224744 170A 3.234092
171A 3.256689 172A 3.262470 173A 3.283522
174A 3.302153 175A 3.324632 176A 3.347823
177A 3.363367 178A 3.374002 179A 3.387559
180A 3.394038 181A 3.402708 182A 3.421633
183A 3.433399 184A 3.452093 185A 3.471700
186A 3.524690 187A 3.531001 188A 3.542894
189A 3.555682 190A 3.558657 191A 3.584625
192A 3.612414 193A 3.625044 194A 3.630797
195A 3.639479 196A 3.662210 197A 3.676991
198A 3.695624 199A 3.708212 200A 3.740956
201A 3.758862 202A 3.771983 203A 3.794892
204A 3.806900 205A 3.833332 206A 3.836870
207A 3.855480 208A 3.876173 209A 3.907488
210A 3.911191 211A 3.921903 212A 3.970856
213A 3.988507 214A 3.995033 215A 4.001876
216A 4.024080 217A 4.042572 218A 4.050145
219A 4.067111 220A 4.076163 221A 4.087780
222A 4.129786 223A 4.153195 224A 4.169349
225A 4.185197 226A 4.210719 227A 4.221566
228A 4.227966 229A 4.233960 230A 4.254702
231A 4.277344 232A 4.316422 233A 4.323628
234A 4.333398 235A 4.356108 236A 4.374182
237A 4.382919 238A 4.413552 239A 4.432932
240A 4.442774 241A 4.461760 242A 4.469197
243A 4.483853 244A 4.505145 245A 4.525700
246A 4.527534 247A 4.541999 248A 4.555387
249A 4.577832 250A 4.594995 251A 4.625615
252A 4.646952 253A 4.669756 254A 4.674858
255A 4.710599 256A 4.719259 257A 4.726533
258A 4.769854 259A 4.777249 260A 4.797186
261A 4.854219 262A 4.880238 263A 4.888796
264A 4.898062 265A 4.946965 266A 4.973204
267A 5.009917 268A 5.043634 269A 5.053180
270A 5.073720 271A 5.101531 272A 5.142485
273A 5.160811 274A 5.198064 275A 5.243489
276A 5.251060 277A 5.301897 278A 5.332890
279A 5.345628 280A 5.357063 281A 5.396938
282A 5.403496 283A 5.440220 284A 5.457161
285A 5.476042 286A 5.484193 287A 5.551801
288A 5.568397 289A 5.605935 290A 5.614525
291A 5.638274 292A 5.700119 293A 5.727393
294A 5.774904 295A 5.856766 296A 5.910706
297A 5.970512 298A 5.981146 299A 5.989550
300A 6.066678 301A 6.091572 302A 6.103782
303A 6.165103 304A 6.197488 305A 6.213962
306A 6.272075 307A 6.285736 308A 6.400703
309A 6.447090 310A 6.547064 311A 6.570539
312A 6.622294 313A 6.760440 314A 6.800632
315A 7.434448 316A 10.670678 317A 11.051805
318A 12.645122 319A 13.371952 320A 13.605223
321A 13.871216 322A 14.558492
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82582636934416
=> Energetics <=
Nuclear Repulsion Energy = 304.0784779959300863
One-Electron Energy = -1012.9242502718466312
Two-Electron Energy = 406.0199459065720475
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258263693444405
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3045 Z: 1.2135
Electronic Dipole Moment: (a.u.)
X: 0.2981 Y: 0.6559 Z: -0.9848
Dipole Moment: (a.u.)
X: -0.1949 Y: -0.6486 Z: 0.2287 Total: 0.7148
Dipole Moment: (Debye)
X: -0.4953 Y: -1.6486 Z: 0.5812 Total: 1.8169
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:19:32 2016
Module time:
user time = 26.77 seconds = 0.45 minutes
system time = 0.52 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 471.74 seconds = 7.86 minutes
system time = 13.05 seconds = 0.22 minutes
total time = 484 seconds = 8.07 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:19:32 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.405020789181 -1.378266992508 1.007825032070
N -0.584106318158 1.449665858478 -0.361017954857 14.003074004780
N 0.633913588892 1.537835180617 0.103438621745 14.003074004780
H 0.554133111321 1.763776555294 1.095753717008 1.007825032070
C 0.978069239002 -0.473479049616 0.700472730319 12.000000000000
H 1.845109745366 -0.436808356545 1.344540871144 1.007825032070
C 0.957031886877 -1.037267349669 -0.570874764390 12.000000000000
H 1.836483322669 -1.321433155256 -1.127999536845 1.007825032070
C -0.340649095177 -0.984697819807 -1.060484360258 12.000000000000
H -0.651678416339 -1.239452325402 -2.063198345447 1.007825032070
C -1.166982433296 -0.377272517946 -0.092196807735 12.000000000000
H -2.243162871364 -0.330882221462 -0.169706534268 1.007825032070
C -0.441439961759 -0.497378195303 1.215014974935 12.000000000000
H -0.651022131893 -1.482580274156 1.643137037668 1.007825032070
H -0.701384696489 0.260116131318 1.949338520874 1.007825032070
Nuclear repulsion = 304.078477995930086
Reference energy = -302.825826369344156
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.491E-02
CGR 3 0 1 9.238E-03
CGR 4 0 1 3.338E-03
CGR 5 0 1 1.281E-03
CGR 6 0 1 6.155E-04
CGR 7 0 1 2.922E-04
CGR 8 0 1 1.182E-04
CGR 9 0 1 4.175E-05
CGR 10 0 1 1.336E-05
CGR 11 0 1 5.167E-06
CGR 12 0 1 1.711E-06
CGR 13 0 1 1.024E-06
CGR 14 1 0 4.230E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258263693441563 [H]
Singles Energy = -0.0000000000000001 [H]
Same-Spin Energy = -0.3430760344150312 [H]
Opposite-Spin Energy = -1.0438421807594038 [H]
Correlation Energy = -1.3869182151744353 [H]
Total Energy = -304.2127445845185889 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143586781383437 [H]
SCS Opposite-Spin Energy = -1.2526106169112845 [H]
SCS Correlation Energy = -1.3669692950496284 [H]
SCS Total Energy = -304.1927956643937705 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002806519270 0.004214396340 0.002190372719
2 0.012338541941 0.005941650706 0.000856143025
3 -0.012887748936 -0.000064308907 -0.004841802747
4 0.003546353762 0.002807779328 -0.001726606802
5 0.000581218245 -0.002851558800 -0.003071291557
6 0.002066542820 0.000177555371 0.001904166581
7 -0.005332865168 0.000586533249 0.000545396673
8 0.003173558830 -0.001036964203 -0.000603860441
9 0.005056810524 0.000742045310 0.003622016966
10 -0.001399030467 -0.000948369981 -0.002891002897
11 0.001951390425 -0.006813918187 -0.001973306321
12 -0.002554821174 0.000878780008 -0.001520390952
13 -0.000896796844 -0.002913598484 0.003155700652
14 -0.001738921570 -0.001357914392 0.002407664372
15 -0.001097713117 0.000637892636 0.001946800724
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:21:00 2016
Module time:
user time = 84.76 seconds = 1.41 minutes
system time = 2.64 seconds = 0.04 minutes
total time = 88 seconds = 1.47 minutes
Total time:
user time = 556.50 seconds = 9.28 minutes
system time = 15.69 seconds = 0.26 minutes
total time = 572 seconds = 9.53 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 5 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:21:00 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.380839729977 1.007825032070
N -0.584100508088 1.449714065874 -0.360919498382 14.003074004780
N 0.633924189573 1.537854839152 0.103529933410 14.003074004780
H 0.554154184157 1.763752130586 1.095855906974 1.007825032070
C 0.978072600704 -0.473488384575 0.700470532440 12.000000000000
H 1.845119210580 -0.436852097434 1.344532414611 1.007825032070
C 0.957020102029 -1.037219428032 -0.570902100935 12.000000000000
H 1.836464666363 -1.321365746252 -1.128047659623 1.007825032070
C -0.340665012531 -0.984619717002 -1.060497502040 12.000000000000
H -0.651705082329 -1.239327207873 -2.063220096723 1.007825032070
C -1.166985692074 -0.377232711875 -0.092175123552 12.000000000000
H -2.243166544284 -0.330832147071 -0.169672953013 1.007825032070
C -0.441432059347 -0.497401698736 1.215024645827 12.000000000000
H -0.651016538298 -1.482621691164 1.643104352709 1.007825032070
H -0.701365322428 0.260061272005 1.949384596419 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13379 B = 0.10383 C = 0.09550 [cm^-1]
Rotational constants: A = 4010.88883 B = 3112.68372 C = 2863.13562 [MHz]
Nuclear repulsion = 304.068208768644354
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5415349706E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.13240091938269 -2.36132e+02 3.79984e-02
@DF-RHF iter 2: -224.04028104961890 1.20921e+01 2.26275e-02 DIIS
@DF-RHF iter 3: -263.15368762757521 -3.91134e+01 2.28744e-02 DIIS
@DF-RHF iter 4: -296.25281789727433 -3.30991e+01 1.04945e-02 DIIS
@DF-RHF iter 5: -300.64494985645786 -4.39213e+00 6.02360e-03 DIIS
@DF-RHF iter 6: -302.65004229144802 -2.00509e+00 1.41532e-03 DIIS
@DF-RHF iter 7: -302.79229162984427 -1.42249e-01 7.32777e-04 DIIS
@DF-RHF iter 8: -302.82021674704401 -2.79251e-02 2.61284e-04 DIIS
@DF-RHF iter 9: -302.82441556997264 -4.19882e-03 1.19255e-04 DIIS
@DF-RHF iter 10: -302.82556062924436 -1.14506e-03 3.57409e-05 DIIS
@DF-RHF iter 11: -302.82570598665200 -1.45357e-04 8.51883e-06 DIIS
@DF-RHF iter 12: -302.82572069499668 -1.47083e-05 4.06967e-06 DIIS
@DF-RHF iter 13: -302.82572359312621 -2.89813e-06 1.98006e-06 DIIS
@DF-RHF iter 14: -302.82572450162661 -9.08500e-07 9.58456e-07 DIIS
@DF-RHF iter 15: -302.82572476354653 -2.61920e-07 3.98287e-07 DIIS
@DF-RHF iter 16: -302.82572482315550 -5.96090e-08 1.30561e-07 DIIS
@DF-RHF iter 17: -302.82572482799810 -4.84260e-09 4.64089e-08 DIIS
@DF-RHF iter 18: -302.82572482848832 -4.90218e-10 2.03176e-08 DIIS
@DF-RHF iter 19: -302.82572482857347 -8.51514e-11 9.07047e-09 DIIS
@DF-RHF iter 20: -302.82572482859155 -1.80762e-11 6.15859e-09 DIIS
@DF-RHF iter 21: -302.82572482859871 -7.16227e-12 2.39326e-09 DIIS
@DF-RHF iter 22: -302.82572482860030 -1.59162e-12 1.22701e-09 DIIS
@DF-RHF iter 23: -302.82572482860087 -5.68434e-13 4.20749e-10 DIIS
@DF-RHF iter 24: -302.82572482860041 4.54747e-13 1.70686e-10 DIIS
@DF-RHF iter 25: -302.82572482860019 2.27374e-13 8.61982e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590824 2A -15.581726 3A -11.263154
4A -11.254353 5A -11.237072 6A -11.228203
7A -11.226575 8A -1.296076 9A -1.160013
10A -0.986482 11A -0.974977 12A -0.900195
13A -0.776066 14A -0.733758 15A -0.710404
16A -0.644613 17A -0.618535 18A -0.594306
19A -0.552534 20A -0.541343 21A -0.532284
22A -0.506819 23A -0.485715 24A -0.385235
25A -0.354050 26A -0.306230
Virtual:
27A 0.119121 28A 0.139237 29A 0.146966
30A 0.163934 31A 0.173158 32A 0.189957
33A 0.199134 34A 0.202010 35A 0.216294
36A 0.244316 37A 0.271230 38A 0.310519
39A 0.328575 40A 0.343541 41A 0.346342
42A 0.409089 43A 0.416245 44A 0.429198
45A 0.455410 46A 0.469602 47A 0.489036
48A 0.511158 49A 0.527612 50A 0.538890
51A 0.556557 52A 0.570578 53A 0.584578
54A 0.589090 55A 0.597599 56A 0.598888
57A 0.609184 58A 0.624440 59A 0.638712
60A 0.655084 61A 0.667905 62A 0.668768
63A 0.690888 64A 0.705085 65A 0.716620
66A 0.728166 67A 0.748385 68A 0.773598
69A 0.780953 70A 0.785038 71A 0.792828
72A 0.808277 73A 0.845321 74A 0.853961
75A 0.877217 76A 0.896529 77A 0.926275
78A 0.957065 79A 0.973355 80A 1.002529
81A 1.028860 82A 1.073607 83A 1.083359
84A 1.112132 85A 1.134595 86A 1.160796
87A 1.187574 88A 1.200800 89A 1.203131
90A 1.224421 91A 1.243733 92A 1.262116
93A 1.270495 94A 1.301870 95A 1.312431
96A 1.320283 97A 1.327116 98A 1.344616
99A 1.374162 100A 1.375119 101A 1.407088
102A 1.419307 103A 1.438157 104A 1.445520
105A 1.461590 106A 1.481142 107A 1.506917
108A 1.511539 109A 1.529428 110A 1.538050
111A 1.549822 112A 1.593466 113A 1.596245
114A 1.598595 115A 1.618763 116A 1.634856
117A 1.647200 118A 1.664420 119A 1.669878
120A 1.701405 121A 1.722770 122A 1.749566
123A 1.757000 124A 1.810123 125A 1.835307
126A 1.849393 127A 1.883483 128A 1.907058
129A 1.949247 130A 1.968756 131A 1.993921
132A 2.001916 133A 2.018696 134A 2.093748
135A 2.146188 136A 2.186370 137A 2.199907
138A 2.281003 139A 2.449665 140A 2.470774
141A 2.553770 142A 2.600676 143A 2.634094
144A 2.675751 145A 2.686898 146A 2.723055
147A 2.756410 148A 2.774470 149A 2.794396
150A 2.818455 151A 2.849337 152A 2.868926
153A 2.876825 154A 2.899616 155A 2.923598
156A 2.932748 157A 2.979319 158A 2.982710
159A 3.014259 160A 3.017868 161A 3.046095
162A 3.073562 163A 3.084901 164A 3.102274
165A 3.140025 166A 3.173351 167A 3.196050
168A 3.208115 169A 3.224728 170A 3.234071
171A 3.256627 172A 3.262393 173A 3.283317
174A 3.302144 175A 3.324325 176A 3.347725
177A 3.363202 178A 3.373930 179A 3.387339
180A 3.393856 181A 3.402602 182A 3.421546
183A 3.433368 184A 3.452022 185A 3.471719
186A 3.524582 187A 3.530942 188A 3.542883
189A 3.555693 190A 3.558369 191A 3.584614
192A 3.612521 193A 3.624740 194A 3.630450
195A 3.639200 196A 3.662209 197A 3.676999
198A 3.695567 199A 3.708128 200A 3.741010
201A 3.758953 202A 3.771765 203A 3.794481
204A 3.806622 205A 3.832730 206A 3.836660
207A 3.854897 208A 3.876003 209A 3.906822
210A 3.910494 211A 3.921453 212A 3.970456
213A 3.988192 214A 3.994927 215A 4.001773
216A 4.023281 217A 4.042412 218A 4.049247
219A 4.066967 220A 4.075498 221A 4.087696
222A 4.129676 223A 4.152953 224A 4.169189
225A 4.185042 226A 4.210884 227A 4.221255
228A 4.227956 229A 4.233375 230A 4.254455
231A 4.277367 232A 4.316195 233A 4.323532
234A 4.333090 235A 4.356051 236A 4.373980
237A 4.382662 238A 4.413375 239A 4.433036
240A 4.442743 241A 4.461300 242A 4.468981
243A 4.483837 244A 4.504917 245A 4.525488
246A 4.527849 247A 4.541421 248A 4.555265
249A 4.577618 250A 4.594563 251A 4.625454
252A 4.647007 253A 4.669811 254A 4.675020
255A 4.709807 256A 4.718518 257A 4.726392
258A 4.769773 259A 4.777141 260A 4.796959
261A 4.854256 262A 4.879992 263A 4.888526
264A 4.897089 265A 4.946821 266A 4.972991
267A 5.009824 268A 5.043612 269A 5.052966
270A 5.073597 271A 5.101557 272A 5.142314
273A 5.160734 274A 5.197474 275A 5.243153
276A 5.250926 277A 5.301870 278A 5.332456
279A 5.345017 280A 5.356937 281A 5.397036
282A 5.403609 283A 5.439947 284A 5.457548
285A 5.476000 286A 5.484255 287A 5.551128
288A 5.568027 289A 5.605969 290A 5.614559
291A 5.637174 292A 5.696069 293A 5.727401
294A 5.774779 295A 5.856744 296A 5.910323
297A 5.965340 298A 5.978227 299A 5.988767
300A 6.066408 301A 6.091157 302A 6.101937
303A 6.164633 304A 6.197066 305A 6.212821
306A 6.271480 307A 6.285140 308A 6.398132
309A 6.447026 310A 6.544818 311A 6.570506
312A 6.619089 313A 6.759592 314A 6.800494
315A 7.431323 316A 10.664688 317A 11.047051
318A 12.645251 319A 13.371834 320A 13.598881
321A 13.870290 322A 14.558122
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82572482860019
=> Energetics <=
Nuclear Repulsion Energy = 304.0682087686443538
One-Electron Energy = -1012.9047854811788056
Two-Electron Energy = 406.0108518839344356
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8257248286000163
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3069 Z: 1.2111
Electronic Dipole Moment: (a.u.)
X: 0.2986 Y: 0.6578 Z: -0.9822
Dipole Moment: (a.u.)
X: -0.1943 Y: -0.6491 Z: 0.2289 Total: 0.7152
Dipole Moment: (Debye)
X: -0.4940 Y: -1.6499 Z: 0.5818 Total: 1.8178
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:21:27 2016
Module time:
user time = 26.74 seconds = 0.45 minutes
system time = 0.53 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 583.25 seconds = 9.72 minutes
system time = 16.24 seconds = 0.27 minutes
total time = 599 seconds = 9.98 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:21:27 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.380839729977 1.007825032070
N -0.584100508088 1.449714065874 -0.360919498382 14.003074004780
N 0.633924189573 1.537854839152 0.103529933410 14.003074004780
H 0.554154184157 1.763752130586 1.095855906974 1.007825032070
C 0.978072600704 -0.473488384575 0.700470532440 12.000000000000
H 1.845119210580 -0.436852097434 1.344532414611 1.007825032070
C 0.957020102029 -1.037219428032 -0.570902100935 12.000000000000
H 1.836464666363 -1.321365746252 -1.128047659623 1.007825032070
C -0.340665012531 -0.984619717002 -1.060497502040 12.000000000000
H -0.651705082329 -1.239327207873 -2.063220096723 1.007825032070
C -1.166985692074 -0.377232711875 -0.092175123552 12.000000000000
H -2.243166544284 -0.330832147071 -0.169672953013 1.007825032070
C -0.441432059347 -0.497401698736 1.215024645827 12.000000000000
H -0.651016538298 -1.482621691164 1.643104352709 1.007825032070
H -0.701365322428 0.260061272005 1.949384596419 1.007825032070
Nuclear repulsion = 304.068208768644354
Reference energy = -302.825724828600187
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.493E-02
CGR 3 0 1 9.250E-03
CGR 4 0 1 3.341E-03
CGR 5 0 1 1.285E-03
CGR 6 0 1 6.073E-04
CGR 7 0 1 2.852E-04
CGR 8 0 1 1.171E-04
CGR 9 0 1 4.165E-05
CGR 10 0 1 1.326E-05
CGR 11 0 1 5.083E-06
CGR 12 0 1 1.630E-06
CGR 13 1 0 9.420E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8257248286001868 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3431173067276210 [H]
Opposite-Spin Energy = -1.0439288494669878 [H]
Correlation Energy = -1.3870461561946090 [H]
Total Energy = -304.2127709847948154 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143724355758736 [H]
SCS Opposite-Spin Energy = -1.2527146193603853 [H]
SCS Correlation Energy = -1.3670870549362593 [H]
SCS Total Energy = -304.1928118835364216 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002759394094 0.003927673443 0.000044875415
2 0.012182933480 0.006141725103 0.002986106257
3 -0.012834811276 -0.000008171683 -0.004719752278
4 0.003583163627 0.002774751576 -0.001727684883
5 0.000579875471 -0.002849866968 -0.003085103585
6 0.002065881583 0.000179650701 0.001903992727
7 -0.005338778994 0.000582990857 0.000551096981
8 0.003173451527 -0.001036552058 -0.000604151118
9 0.005061565073 0.000734355396 0.003616826807
10 -0.001396352606 -0.000940960318 -0.002889821513
11 0.001970060485 -0.006772561792 -0.002053730386
12 -0.002552911574 0.000878663754 -0.001519754995
13 -0.000890923316 -0.002891206281 0.003152826384
14 -0.001744513150 -0.001358199041 0.002400669665
15 -0.001099246238 0.000637707301 0.001943604520
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:22:53 2016
Module time:
user time = 83.33 seconds = 1.39 minutes
system time = 2.59 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 666.59 seconds = 11.11 minutes
system time = 18.83 seconds = 0.31 minutes
total time = 685 seconds = 11.42 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 6 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:22:53 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.375633407734 1.007825032070
N -0.584089479458 1.449698259642 -0.361053639330 14.003074004780
N 0.633925822880 1.537857486363 0.103416928878 14.003074004780
H 0.554135828296 1.763800194930 1.095730955314 1.007825032070
C 0.978057411749 -0.473459289910 0.700456329848 12.000000000000
H 1.845090801874 -0.436795577051 1.344534447677 1.007825032070
C 0.957029910424 -1.037248246452 -0.570891036776 12.000000000000
H 1.836485346091 -1.321421928232 -1.128005478089 1.007825032070
C -0.340644975015 -0.984667957482 -1.060515635672 12.000000000000
H -0.651664905217 -1.239420466611 -2.063233040989 1.007825032070
C -1.166984295473 -0.377234962609 -0.092238014159 12.000000000000
H -2.243163443262 -0.330835527414 -0.169760184699 1.007825032070
C -0.441457928199 -0.497345975748 1.214982216462 12.000000000000
H -0.651053449249 -1.482545983320 1.643102509579 1.007825032070
H -0.701404665118 0.260151053510 1.949302265870 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13381 B = 0.10383 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.40493 B = 3112.84756 C = 2863.20823 [MHz]
Nuclear repulsion = 304.097440187088466
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5433375873E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.09554694359514 -2.36096e+02 3.80278e-02
@DF-RHF iter 2: -223.99215397931408 1.21034e+01 2.24706e-02 DIIS
@DF-RHF iter 3: -262.29877165322301 -3.83066e+01 2.31149e-02 DIIS
@DF-RHF iter 4: -296.18591702533246 -3.38871e+01 1.05979e-02 DIIS
@DF-RHF iter 5: -300.80321734861178 -4.61730e+00 5.73385e-03 DIIS
@DF-RHF iter 6: -302.68741284535389 -1.88420e+00 1.21170e-03 DIIS
@DF-RHF iter 7: -302.80402504284376 -1.16612e-01 5.57769e-04 DIIS
@DF-RHF iter 8: -302.82133833994914 -1.73133e-02 2.27950e-04 DIIS
@DF-RHF iter 9: -302.82495136724975 -3.61303e-03 9.72231e-05 DIIS
@DF-RHF iter 10: -302.82572951375033 -7.78147e-04 3.66530e-05 DIIS
@DF-RHF iter 11: -302.82586164931871 -1.32136e-04 9.62750e-06 DIIS
@DF-RHF iter 12: -302.82588352941303 -2.18801e-05 4.50377e-06 DIIS
@DF-RHF iter 13: -302.82588858042806 -5.05102e-06 2.13503e-06 DIIS
@DF-RHF iter 14: -302.82589000816125 -1.42773e-06 8.11534e-07 DIIS
@DF-RHF iter 15: -302.82589023607767 -2.27916e-07 3.71646e-07 DIIS
@DF-RHF iter 16: -302.82589027096827 -3.48906e-08 1.22734e-07 DIIS
@DF-RHF iter 17: -302.82589027382943 -2.86116e-09 5.02202e-08 DIIS
@DF-RHF iter 18: -302.82589027442174 -5.92308e-10 2.31155e-08 DIIS
@DF-RHF iter 19: -302.82589027456567 -1.43928e-10 1.23842e-08 DIIS
@DF-RHF iter 20: -302.82589027461296 -4.72937e-11 6.18980e-09 DIIS
@DF-RHF iter 21: -302.82589027462535 -1.23919e-11 2.66459e-09 DIIS
@DF-RHF iter 22: -302.82589027462535 0.00000e+00 1.27466e-09 DIIS
@DF-RHF iter 23: -302.82589027462512 2.27374e-13 3.49277e-10 DIIS
@DF-RHF iter 24: -302.82589027462546 -3.41061e-13 1.62994e-10 DIIS
@DF-RHF iter 25: -302.82589027462512 3.41061e-13 7.79384e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590169 2A -15.581717 3A -11.263172
4A -11.254366 5A -11.237078 6A -11.228217
7A -11.226593 8A -1.296394 9A -1.160051
10A -0.986758 11A -0.974989 12A -0.901014
13A -0.776082 14A -0.733815 15A -0.710425
16A -0.644625 17A -0.619212 18A -0.594346
19A -0.552549 20A -0.541357 21A -0.532305
22A -0.506830 23A -0.485767 24A -0.385505
25A -0.354039 26A -0.306256
Virtual:
27A 0.119125 28A 0.139237 29A 0.146981
30A 0.163971 31A 0.173156 32A 0.189954
33A 0.199197 34A 0.202024 35A 0.216586
36A 0.244330 37A 0.271256 38A 0.310525
39A 0.328576 40A 0.343534 41A 0.346341
42A 0.409009 43A 0.416237 44A 0.429143
45A 0.455457 46A 0.469652 47A 0.489067
48A 0.511164 49A 0.527702 50A 0.538902
51A 0.557042 52A 0.570551 53A 0.584591
54A 0.589351 55A 0.597589 56A 0.599020
57A 0.609274 58A 0.624961 59A 0.638708
60A 0.655122 61A 0.667810 62A 0.668733
63A 0.691145 64A 0.705109 65A 0.716746
66A 0.728057 67A 0.748781 68A 0.773618
69A 0.781073 70A 0.784995 71A 0.792817
72A 0.808222 73A 0.845352 74A 0.854006
75A 0.877313 76A 0.896574 77A 0.926197
78A 0.957206 79A 0.973426 80A 1.002525
81A 1.028843 82A 1.073660 83A 1.083504
84A 1.112268 85A 1.134544 86A 1.160792
87A 1.187517 88A 1.200940 89A 1.203288
90A 1.224507 91A 1.243751 92A 1.262189
93A 1.270599 94A 1.301957 95A 1.312437
96A 1.320528 97A 1.327141 98A 1.344842
99A 1.374178 100A 1.375097 101A 1.407214
102A 1.419792 103A 1.438212 104A 1.445568
105A 1.461581 106A 1.481086 107A 1.507169
108A 1.511448 109A 1.530327 110A 1.537969
111A 1.549930 112A 1.593596 113A 1.596329
114A 1.598709 115A 1.618797 116A 1.634883
117A 1.647343 118A 1.664524 119A 1.670100
120A 1.701469 121A 1.724051 122A 1.749853
123A 1.756570 124A 1.809513 125A 1.835659
126A 1.849643 127A 1.883468 128A 1.907311
129A 1.949625 130A 1.968520 131A 1.993957
132A 2.002168 133A 2.018638 134A 2.093704
135A 2.146187 136A 2.186472 137A 2.199885
138A 2.281777 139A 2.449671 140A 2.470714
141A 2.553618 142A 2.600663 143A 2.634016
144A 2.675671 145A 2.686808 146A 2.722990
147A 2.756353 148A 2.774360 149A 2.794349
150A 2.818358 151A 2.849357 152A 2.868918
153A 2.876952 154A 2.899596 155A 2.923525
156A 2.932566 157A 2.979419 158A 2.982731
159A 3.014286 160A 3.017753 161A 3.046260
162A 3.073788 163A 3.085008 164A 3.102291
165A 3.140238 166A 3.173348 167A 3.196188
168A 3.208301 169A 3.224857 170A 3.234135
171A 3.256694 172A 3.262395 173A 3.283574
174A 3.302278 175A 3.324843 176A 3.347741
177A 3.363353 178A 3.373984 179A 3.387520
180A 3.393978 181A 3.402751 182A 3.421638
183A 3.433451 184A 3.452134 185A 3.471932
186A 3.524639 187A 3.531077 188A 3.543137
189A 3.555941 190A 3.559011 191A 3.584596
192A 3.612507 193A 3.625234 194A 3.631005
195A 3.639668 196A 3.662351 197A 3.677124
198A 3.696046 199A 3.708389 200A 3.741352
201A 3.758925 202A 3.772132 203A 3.795275
204A 3.807486 205A 3.833663 206A 3.837197
207A 3.855870 208A 3.876662 209A 3.908198
210A 3.911321 211A 3.922365 212A 3.971187
213A 3.988910 214A 3.995153 215A 4.001981
216A 4.024756 217A 4.042876 218A 4.050620
219A 4.067329 220A 4.076573 221A 4.087778
222A 4.129944 223A 4.153606 224A 4.169593
225A 4.185615 226A 4.210933 227A 4.221875
228A 4.228002 229A 4.234530 230A 4.254959
231A 4.277425 232A 4.316618 233A 4.323848
234A 4.333736 235A 4.356146 236A 4.374327
237A 4.383233 238A 4.413510 239A 4.433607
240A 4.442817 241A 4.462030 242A 4.469936
243A 4.484102 244A 4.505504 245A 4.525680
246A 4.527723 247A 4.542222 248A 4.555907
249A 4.577818 250A 4.595730 251A 4.625778
252A 4.647201 253A 4.669763 254A 4.675004
255A 4.710959 256A 4.719980 257A 4.726631
258A 4.770146 259A 4.777250 260A 4.797430
261A 4.854294 262A 4.880437 263A 4.889212
264A 4.898684 265A 4.947164 266A 4.973365
267A 5.010016 268A 5.043723 269A 5.053414
270A 5.073975 271A 5.101718 272A 5.142528
273A 5.160809 274A 5.199210 275A 5.243940
276A 5.251399 277A 5.301406 278A 5.332776
279A 5.345950 280A 5.357077 281A 5.397021
282A 5.403371 283A 5.440563 284A 5.456949
285A 5.476108 286A 5.484381 287A 5.552311
288A 5.568623 289A 5.606004 290A 5.614531
291A 5.639107 292A 5.703630 293A 5.727525
294A 5.775024 295A 5.856823 296A 5.911251
297A 5.974884 298A 5.983551 299A 5.990292
300A 6.067093 301A 6.091827 302A 6.105532
303A 6.165543 304A 6.197789 305A 6.215175
306A 6.272934 307A 6.286903 308A 6.402505
309A 6.447181 310A 6.549281 311A 6.570565
312A 6.625798 313A 6.761125 314A 6.800707
315A 7.436948 316A 10.676729 317A 11.058057
318A 12.645788 319A 13.371980 320A 13.612076
321A 13.872758 322A 14.558796
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82589027462512
=> Energetics <=
Nuclear Repulsion Energy = 304.0974401870884662
One-Electron Energy = -1012.9593999915932727
Two-Electron Energy = 406.0360695298792280
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258902746255217
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3067 Z: 1.2157
Electronic Dipole Moment: (a.u.)
X: 0.2986 Y: 0.6573 Z: -0.9868
Dipole Moment: (a.u.)
X: -0.1944 Y: -0.6494 Z: 0.2289 Total: 0.7155
Dipole Moment: (Debye)
X: -0.4941 Y: -1.6506 Z: 0.5819 Total: 1.8186
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:23:20 2016
Module time:
user time = 26.90 seconds = 0.45 minutes
system time = 0.48 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 693.49 seconds = 11.56 minutes
system time = 19.33 seconds = 0.32 minutes
total time = 712 seconds = 11.87 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:23:20 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.375633407734 1.007825032070
N -0.584089479458 1.449698259642 -0.361053639330 14.003074004780
N 0.633925822880 1.537857486363 0.103416928878 14.003074004780
H 0.554135828296 1.763800194930 1.095730955314 1.007825032070
C 0.978057411749 -0.473459289910 0.700456329848 12.000000000000
H 1.845090801874 -0.436795577051 1.344534447677 1.007825032070
C 0.957029910424 -1.037248246452 -0.570891036776 12.000000000000
H 1.836485346091 -1.321421928232 -1.128005478089 1.007825032070
C -0.340644975015 -0.984667957482 -1.060515635672 12.000000000000
H -0.651664905217 -1.239420466611 -2.063233040989 1.007825032070
C -1.166984295473 -0.377234962609 -0.092238014159 12.000000000000
H -2.243163443262 -0.330835527414 -0.169760184699 1.007825032070
C -0.441457928199 -0.497345975748 1.214982216462 12.000000000000
H -0.651053449249 -1.482545983320 1.643102509579 1.007825032070
H -0.701404665118 0.260151053510 1.949302265870 1.007825032070
Nuclear repulsion = 304.097440187088523
Reference energy = -302.825890274625124
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.013E-01
CGR 2 0 1 2.489E-02
CGR 3 0 1 9.226E-03
CGR 4 0 1 3.333E-03
CGR 5 0 1 1.273E-03
CGR 6 0 1 6.202E-04
CGR 7 0 1 2.963E-04
CGR 8 0 1 1.183E-04
CGR 9 0 1 4.156E-05
CGR 10 0 1 1.334E-05
CGR 11 0 1 5.111E-06
CGR 12 0 1 1.669E-06
CGR 13 0 1 1.002E-06
CGR 14 1 0 4.135E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258902746251238 [H]
Singles Energy = -0.0000000000000001 [H]
Same-Spin Energy = -0.3430623575314656 [H]
Opposite-Spin Energy = -1.0437963848999250 [H]
Correlation Energy = -1.3868587424313907 [H]
Total Energy = -304.2127490170565238 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143541191771552 [H]
SCS Opposite-Spin Energy = -1.2525556618799099 [H]
SCS Correlation Energy = -1.3669097810570652 [H]
SCS Total Energy = -304.1928000556821985 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002941858630 0.004101667317 0.004208277397
2 0.012452319241 0.006020334951 -0.001017065640
3 -0.012890862879 -0.000000999238 -0.004908161063
4 0.003532246677 0.002734422327 -0.001716660330
5 0.000587607412 -0.002873238241 -0.003088221091
6 0.002066333061 0.000178616489 0.001904584461
7 -0.005321385141 0.000586942503 0.000565983484
8 0.003173631552 -0.001035726382 -0.000603787403
9 0.005044820461 0.000754156107 0.003617410703
10 -0.001399682589 -0.000944219716 -0.002887525411
11 0.001983425750 -0.006796162454 -0.002052362722
12 -0.002553488486 0.000885863555 -0.001523956396
13 -0.000890240061 -0.002893332787 0.003149171238
14 -0.001743808908 -0.001355620128 0.002403511277
15 -0.001099057459 0.000637295696 0.001948801499
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:24:48 2016
Module time:
user time = 84.73 seconds = 1.41 minutes
system time = 2.57 seconds = 0.04 minutes
total time = 88 seconds = 1.47 minutes
Total time:
user time = 778.22 seconds = 12.97 minutes
system time = 21.90 seconds = 0.36 minutes
total time = 800 seconds = 13.33 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 7 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:24:48 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584666916476 1.449768584708 -0.361015419686 14.003074004780
N 0.634216691878 1.537788881904 0.103496818231 14.003074004780
H 0.554418225054 1.763719797548 1.095812848397 1.007825032070
C 0.978114991607 -0.473576662249 0.700506395961 12.000000000000
H 1.845131194515 -0.437018248669 1.344613642958 1.007825032070
C 0.957069193288 -1.037337411241 -0.570853175956 12.000000000000
H 1.836512667011 -1.321593172791 -1.127944635457 1.007825032070
C -0.340584077097 -0.984609213348 -1.060519176975 12.000000000000
H -0.651598256336 -1.239308184932 -2.063251966787 1.007825032070
C -1.166890541844 -0.377108183335 -0.092256195105 12.000000000000
H -2.243062221508 -0.330592796926 -0.169812643947 1.007825032070
C -0.441419730476 -0.497323005014 1.214985330085 12.000000000000
H -0.651133964609 -1.482509484342 1.643078636716 1.007825032070
H -0.701310005323 0.260186647355 1.949312344928 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13379 B = 0.10383 C = 0.09550 [cm^-1]
Rotational constants: A = 4010.79336 B = 3112.76024 C = 2862.88842 [MHz]
Nuclear repulsion = 304.068103894224578
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5419352139E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.15445381525262 -2.36154e+02 3.79910e-02
@DF-RHF iter 2: -224.05359639884909 1.21009e+01 2.26242e-02 DIIS
@DF-RHF iter 3: -263.20519566990902 -3.91516e+01 2.28685e-02 DIIS
@DF-RHF iter 4: -296.25613153632730 -3.30509e+01 1.04909e-02 DIIS
@DF-RHF iter 5: -300.63858508843873 -4.38245e+00 6.03581e-03 DIIS
@DF-RHF iter 6: -302.64828574083572 -2.00970e+00 1.42445e-03 DIIS
@DF-RHF iter 7: -302.79185638427043 -1.43571e-01 7.38895e-04 DIIS
@DF-RHF iter 8: -302.82024295552424 -2.83866e-02 2.61737e-04 DIIS
@DF-RHF iter 9: -302.82445605691601 -4.21310e-03 1.19621e-04 DIIS
@DF-RHF iter 10: -302.82560730786008 -1.15125e-03 3.58425e-05 DIIS
@DF-RHF iter 11: -302.82575362311081 -1.46315e-04 8.51785e-06 DIIS
@DF-RHF iter 12: -302.82576814305628 -1.45199e-05 4.06548e-06 DIIS
@DF-RHF iter 13: -302.82577099608739 -2.85303e-06 1.97112e-06 DIIS
@DF-RHF iter 14: -302.82577188575533 -8.89668e-07 9.50580e-07 DIIS
@DF-RHF iter 15: -302.82577214379614 -2.58041e-07 3.96349e-07 DIIS
@DF-RHF iter 16: -302.82577220276426 -5.89681e-08 1.30025e-07 DIIS
@DF-RHF iter 17: -302.82577220763380 -4.86955e-09 4.62868e-08 DIIS
@DF-RHF iter 18: -302.82577220812232 -4.88512e-10 2.02003e-08 DIIS
@DF-RHF iter 19: -302.82577220820667 -8.43556e-11 8.99105e-09 DIIS
@DF-RHF iter 20: -302.82577220822395 -1.72804e-11 6.11422e-09 DIIS
@DF-RHF iter 21: -302.82577220823214 -8.18545e-12 2.36481e-09 DIIS
@DF-RHF iter 22: -302.82577220823305 -9.09495e-13 1.21855e-09 DIIS
@DF-RHF iter 23: -302.82577220823339 -3.41061e-13 4.20506e-10 DIIS
@DF-RHF iter 24: -302.82577220823396 -5.68434e-13 1.71779e-10 DIIS
@DF-RHF iter 25: -302.82577220823396 0.00000e+00 8.67978e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590529 2A -15.581737 3A -11.263204
4A -11.254444 5A -11.237096 6A -11.228259
7A -11.226632 8A -1.295802 9A -1.160019
10A -0.986675 11A -0.975011 12A -0.900629
13A -0.776102 14A -0.733823 15A -0.710445
16A -0.644534 17A -0.618620 18A -0.594213
19A -0.552584 20A -0.541378 21A -0.532320
22A -0.506853 23A -0.485654 24A -0.385425
25A -0.354025 26A -0.306323
Virtual:
27A 0.119011 28A 0.139242 29A 0.146984
30A 0.163937 31A 0.173143 32A 0.189951
33A 0.199155 34A 0.202002 35A 0.216447
36A 0.244327 37A 0.271222 38A 0.310508
39A 0.328564 40A 0.343513 41A 0.346318
42A 0.408968 43A 0.416237 44A 0.429150
45A 0.455374 46A 0.469634 47A 0.489055
48A 0.511114 49A 0.527630 50A 0.538871
51A 0.556795 52A 0.570555 53A 0.584558
54A 0.589211 55A 0.597560 56A 0.598898
57A 0.609235 58A 0.624664 59A 0.638672
60A 0.655091 61A 0.667796 62A 0.668705
63A 0.691014 64A 0.705084 65A 0.716691
66A 0.728082 67A 0.748462 68A 0.773592
69A 0.780995 70A 0.784993 71A 0.792784
72A 0.808215 73A 0.845258 74A 0.853959
75A 0.877242 76A 0.896526 77A 0.926125
78A 0.956962 79A 0.973393 80A 1.002484
81A 1.028825 82A 1.073647 83A 1.083400
84A 1.112157 85A 1.134549 86A 1.160741
87A 1.187528 88A 1.200871 89A 1.203189
90A 1.224448 91A 1.243719 92A 1.262116
93A 1.270490 94A 1.301892 95A 1.312399
96A 1.320405 97A 1.327201 98A 1.344717
99A 1.374172 100A 1.375104 101A 1.407141
102A 1.419587 103A 1.438170 104A 1.445536
105A 1.461550 106A 1.481166 107A 1.507049
108A 1.511495 109A 1.529840 110A 1.537996
111A 1.549887 112A 1.593529 113A 1.596245
114A 1.598614 115A 1.618789 116A 1.634869
117A 1.647188 118A 1.664444 119A 1.669985
120A 1.701439 121A 1.723263 122A 1.749736
123A 1.756795 124A 1.809804 125A 1.835533
126A 1.849530 127A 1.883399 128A 1.907218
129A 1.949465 130A 1.968624 131A 1.993797
132A 2.002074 133A 2.018534 134A 2.093291
135A 2.146025 136A 2.186339 137A 2.199862
138A 2.281172 139A 2.449634 140A 2.470737
141A 2.553679 142A 2.600611 143A 2.634019
144A 2.675713 145A 2.686889 146A 2.723008
147A 2.756292 148A 2.774402 149A 2.794351
150A 2.818421 151A 2.849330 152A 2.868897
153A 2.876856 154A 2.899547 155A 2.923526
156A 2.932647 157A 2.979327 158A 2.982660
159A 3.014221 160A 3.017741 161A 3.046121
162A 3.073644 163A 3.084922 164A 3.102214
165A 3.140103 166A 3.173282 167A 3.196092
168A 3.208179 169A 3.224816 170A 3.234070
171A 3.256627 172A 3.262353 173A 3.283436
174A 3.302186 175A 3.324487 176A 3.347703
177A 3.363251 178A 3.373914 179A 3.387351
180A 3.393881 181A 3.402647 182A 3.421572
183A 3.433389 184A 3.452051 185A 3.471797
186A 3.524545 187A 3.530891 188A 3.543002
189A 3.555815 190A 3.558680 191A 3.584572
192A 3.612467 193A 3.624907 194A 3.630595
195A 3.639318 196A 3.662257 197A 3.677035
198A 3.695701 199A 3.708205 200A 3.741120
201A 3.758906 202A 3.771781 203A 3.794637
204A 3.807078 205A 3.833133 206A 3.836931
207A 3.855203 208A 3.876244 209A 3.907352
210A 3.910812 211A 3.921967 212A 3.970851
213A 3.988516 214A 3.995011 215A 4.001823
216A 4.023868 217A 4.042632 218A 4.049835
219A 4.067038 220A 4.075905 221A 4.087537
222A 4.129751 223A 4.153162 224A 4.169433
225A 4.185252 226A 4.210905 227A 4.221519
228A 4.227884 229A 4.233851 230A 4.254680
231A 4.277364 232A 4.316338 233A 4.323421
234A 4.333402 235A 4.356009 236A 4.374109
237A 4.382944 238A 4.413590 239A 4.433320
240A 4.442758 241A 4.461694 242A 4.469449
243A 4.483961 244A 4.505155 245A 4.525566
246A 4.527886 247A 4.541655 248A 4.555632
249A 4.577675 250A 4.595158 251A 4.625534
252A 4.647024 253A 4.669822 254A 4.674948
255A 4.710383 256A 4.719188 257A 4.726465
258A 4.769984 259A 4.777169 260A 4.797146
261A 4.854112 262A 4.880118 263A 4.888903
264A 4.897794 265A 4.947937 266A 4.973252
267A 5.009860 268A 5.043698 269A 5.052960
270A 5.073807 271A 5.101428 272A 5.142381
273A 5.160738 274A 5.197858 275A 5.243324
276A 5.250974 277A 5.301469 278A 5.332553
279A 5.345402 280A 5.356957 281A 5.397046
282A 5.403302 283A 5.440071 284A 5.457259
285A 5.476051 286A 5.484225 287A 5.551544
288A 5.568295 289A 5.606010 290A 5.614516
291A 5.637987 292A 5.699866 293A 5.727407
294A 5.774890 295A 5.856747 296A 5.910780
297A 5.970123 298A 5.980380 299A 5.989017
300A 6.066523 301A 6.091295 302A 6.103421
303A 6.164991 304A 6.197253 305A 6.213220
306A 6.271878 307A 6.285115 308A 6.399289
309A 6.447014 310A 6.545209 311A 6.570489
312A 6.621290 313A 6.760498 314A 6.800610
315A 7.433230 316A 10.670643 317A 11.052386
318A 12.645071 319A 13.371539 320A 13.593675
321A 13.869989 322A 14.558098
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82577220823396
=> Energetics <=
Nuclear Repulsion Energy = 304.0681038942245777
One-Electron Energy = -1012.9030761197923312
Two-Electron Energy = 406.0092000173340807
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8257722082336727
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4925 Y: -1.3068 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2985 Y: 0.6557 Z: -0.9844
Dipole Moment: (a.u.)
X: -0.1940 Y: -0.6511 Z: 0.2290 Total: 0.7170
Dipole Moment: (Debye)
X: -0.4931 Y: -1.6550 Z: 0.5822 Total: 1.8224
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:25:15 2016
Module time:
user time = 26.76 seconds = 0.45 minutes
system time = 0.48 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 804.99 seconds = 13.42 minutes
system time = 22.40 seconds = 0.37 minutes
total time = 827 seconds = 13.78 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:25:15 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584666916476 1.449768584708 -0.361015419686 14.003074004780
N 0.634216691878 1.537788881904 0.103496818231 14.003074004780
H 0.554418225054 1.763719797548 1.095812848397 1.007825032070
C 0.978114991607 -0.473576662249 0.700506395961 12.000000000000
H 1.845131194515 -0.437018248669 1.344613642958 1.007825032070
C 0.957069193288 -1.037337411241 -0.570853175956 12.000000000000
H 1.836512667011 -1.321593172791 -1.127944635457 1.007825032070
C -0.340584077097 -0.984609213348 -1.060519176975 12.000000000000
H -0.651598256336 -1.239308184932 -2.063251966787 1.007825032070
C -1.166890541844 -0.377108183335 -0.092256195105 12.000000000000
H -2.243062221508 -0.330592796926 -0.169812643947 1.007825032070
C -0.441419730476 -0.497323005014 1.214985330085 12.000000000000
H -0.651133964609 -1.482509484342 1.643078636716 1.007825032070
H -0.701310005323 0.260186647355 1.949312344928 1.007825032070
Nuclear repulsion = 304.068103894224578
Reference energy = -302.825772208233957
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.013E-01
CGR 2 0 1 2.491E-02
CGR 3 0 1 9.248E-03
CGR 4 0 1 3.345E-03
CGR 5 0 1 1.285E-03
CGR 6 0 1 6.234E-04
CGR 7 0 1 2.971E-04
CGR 8 0 1 1.193E-04
CGR 9 0 1 4.220E-05
CGR 10 0 1 1.361E-05
CGR 11 0 1 5.414E-06
CGR 12 0 1 1.911E-06
CGR 13 0 1 1.169E-06
CGR 14 1 0 4.603E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8257722082339569 [H]
Singles Energy = -0.0000000000000003 [H]
Same-Spin Energy = -0.3431020745720141 [H]
Opposite-Spin Energy = -1.0439092381528623 [H]
Correlation Energy = -1.3870113127248767 [H]
Total Energy = -304.2127835209588511 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143673581906714 [H]
SCS Opposite-Spin Energy = -1.2526910857834348 [H]
SCS Correlation Energy = -1.3670584439741065 [H]
SCS Total Energy = -304.1928306522080447 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002814375763 0.003997857887 0.002094254414
2 0.011652650479 0.006107586500 0.000768013914
3 -0.012301906616 0.000050020350 -0.004593543000
4 0.003579050351 0.002745115321 -0.001715732437
5 0.000616467126 -0.002913750598 -0.003080950179
6 0.002066344432 0.000173867493 0.001903826397
7 -0.005319246034 0.000583358929 0.000576110577
8 0.003174215695 -0.001035739846 -0.000602526234
9 0.005038604949 0.000763778443 0.003622866864
10 -0.001398719023 -0.000941820211 -0.002888772232
11 0.001990951387 -0.006832690175 -0.002044769554
12 -0.002553004815 0.000897014056 -0.001525405162
13 -0.000892254150 -0.002880636373 0.003135522707
14 -0.001740410963 -0.001353832662 0.002402485030
15 -0.001098367061 0.000639870888 0.001948618897
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:26:42 2016
Module time:
user time = 84.95 seconds = 1.42 minutes
system time = 2.53 seconds = 0.04 minutes
total time = 87 seconds = 1.45 minutes
Total time:
user time = 889.94 seconds = 14.83 minutes
system time = 24.93 seconds = 0.42 minutes
total time = 914 seconds = 15.23 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 8 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:26:42 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.583523071071 1.449643740807 -0.360957718026 14.003074004780
N 0.633633320576 1.537923443611 0.103450044058 14.003074004780
H 0.553871787400 1.763832527968 1.095774013891 1.007825032070
C 0.978015020847 -0.473371012235 0.700420466327 12.000000000000
H 1.845078817939 -0.436629425815 1.344453219331 1.007825032070
C 0.956980819165 -1.037130263244 -0.570939961756 12.000000000000
H 1.836437345442 -1.321194501694 -1.128108502254 1.007825032070
C -0.340725910449 -0.984678461137 -1.060493960736 12.000000000000
H -0.651771731210 -1.239439489552 -2.063201170925 1.007825032070
C -1.167079445702 -0.377359491150 -0.092156942607 12.000000000000
H -2.243267766038 -0.331074877558 -0.169620493764 1.007825032070
C -0.441470257071 -0.497424669471 1.215021532203 12.000000000000
H -0.650936022937 -1.482658190142 1.643128225572 1.007825032070
H -0.701459982223 0.260025678161 1.949374517360 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13381 B = 0.10383 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.50083 B = 3112.77093 C = 2863.45538 [MHz]
Nuclear repulsion = 304.097504154001456
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5429377202E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.07686502994915 -2.36077e+02 3.80326e-02
@DF-RHF iter 2: -223.99607582471202 1.20808e+01 2.24717e-02 DIIS
@DF-RHF iter 3: -262.28478617045522 -3.82887e+01 2.31211e-02 DIIS
@DF-RHF iter 4: -296.18772318005034 -3.39029e+01 1.05981e-02 DIIS
@DF-RHF iter 5: -300.80283908745383 -4.61512e+00 5.73370e-03 DIIS
@DF-RHF iter 6: -302.68800565660518 -1.88517e+00 1.20840e-03 DIIS
@DF-RHF iter 7: -302.80415453421534 -1.16149e-01 5.54676e-04 DIIS
@DF-RHF iter 8: -302.82132746513736 -1.71729e-02 2.26679e-04 DIIS
@DF-RHF iter 9: -302.82492482587276 -3.59736e-03 9.63554e-05 DIIS
@DF-RHF iter 10: -302.82569133328622 -7.66507e-04 3.68058e-05 DIIS
@DF-RHF iter 11: -302.82582371222492 -1.32379e-04 9.68105e-06 DIIS
@DF-RHF iter 12: -302.82584593462042 -2.22224e-05 4.53199e-06 DIIS
@DF-RHF iter 13: -302.82585108194058 -5.14732e-06 2.14736e-06 DIIS
@DF-RHF iter 14: -302.82585252530527 -1.44336e-06 8.16921e-07 DIIS
@DF-RHF iter 15: -302.82585275417881 -2.28874e-07 3.76279e-07 DIIS
@DF-RHF iter 16: -302.82585278972300 -3.55442e-08 1.23556e-07 DIIS
@DF-RHF iter 17: -302.82585279264441 -2.92141e-09 5.03730e-08 DIIS
@DF-RHF iter 18: -302.82585279324877 -6.04359e-10 2.31837e-08 DIIS
@DF-RHF iter 19: -302.82585279339509 -1.46315e-10 1.24212e-08 DIIS
@DF-RHF iter 20: -302.82585279344283 -4.77485e-11 6.18734e-09 DIIS
@DF-RHF iter 21: -302.82585279345443 -1.15961e-11 2.64256e-09 DIIS
@DF-RHF iter 22: -302.82585279345511 -6.82121e-13 1.28510e-09 DIIS
@DF-RHF iter 23: -302.82585279345534 -2.27374e-13 3.51241e-10 DIIS
@DF-RHF iter 24: -302.82585279345511 2.27374e-13 1.63587e-10 DIIS
@DF-RHF iter 25: -302.82585279345579 -6.82121e-13 7.82515e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590464 2A -15.581706 3A -11.263121
4A -11.254276 5A -11.237054 6A -11.228162
7A -11.226537 8A -1.296667 9A -1.160043
10A -0.986563 11A -0.974954 12A -0.900578
13A -0.776046 14A -0.733750 15A -0.710384
16A -0.644704 17A -0.619126 18A -0.594439
19A -0.552498 20A -0.541322 21A -0.532268
22A -0.506795 23A -0.485828 24A -0.385315
25A -0.354063 26A -0.306163
Virtual:
27A 0.119235 28A 0.139233 29A 0.146963
30A 0.163969 31A 0.173172 32A 0.189961
33A 0.199176 34A 0.202033 35A 0.216434
36A 0.244319 37A 0.271264 38A 0.310536
39A 0.328588 40A 0.343562 41A 0.346365
42A 0.409130 43A 0.416244 44A 0.429192
45A 0.455493 46A 0.469621 47A 0.489048
48A 0.511208 49A 0.527685 50A 0.538922
51A 0.556810 52A 0.570574 53A 0.584613
54A 0.589234 55A 0.597629 56A 0.599011
57A 0.609223 58A 0.624731 59A 0.638748
60A 0.655115 61A 0.667922 62A 0.668795
63A 0.691016 64A 0.705110 65A 0.716672
66A 0.728140 67A 0.748697 68A 0.773624
69A 0.781032 70A 0.785040 71A 0.792860
72A 0.808284 73A 0.845416 74A 0.854008
75A 0.877288 76A 0.896576 77A 0.926347
78A 0.957310 79A 0.973388 80A 1.002569
81A 1.028878 82A 1.073621 83A 1.083464
84A 1.112242 85A 1.134590 86A 1.160848
87A 1.187563 88A 1.200871 89A 1.203231
90A 1.224480 91A 1.243766 92A 1.262189
93A 1.270604 94A 1.301935 95A 1.312469
96A 1.320409 97A 1.327054 98A 1.344740
99A 1.374168 100A 1.375112 101A 1.407166
102A 1.419514 103A 1.438199 104A 1.445553
105A 1.461621 106A 1.481063 107A 1.507039
108A 1.511494 109A 1.529916 110A 1.538022
111A 1.549865 112A 1.593534 113A 1.596328
114A 1.598689 115A 1.618772 116A 1.634871
117A 1.647356 118A 1.664503 119A 1.669992
120A 1.701435 121A 1.723550 122A 1.749685
123A 1.756773 124A 1.809832 125A 1.835425
126A 1.849502 127A 1.883553 128A 1.907151
129A 1.949399 130A 1.968651 131A 1.994082
132A 2.002006 133A 2.018801 134A 2.094162
135A 2.146350 136A 2.186502 137A 2.199931
138A 2.281600 139A 2.449701 140A 2.470750
141A 2.553708 142A 2.600726 143A 2.634091
144A 2.675710 145A 2.686817 146A 2.723037
147A 2.756468 148A 2.774425 149A 2.794394
150A 2.818392 151A 2.849362 152A 2.868951
153A 2.876920 154A 2.899664 155A 2.923598
156A 2.932664 157A 2.979410 158A 2.982780
159A 3.014324 160A 3.017880 161A 3.046235
162A 3.073708 163A 3.084988 164A 3.102352
165A 3.140161 166A 3.173417 167A 3.196146
168A 3.208235 169A 3.224768 170A 3.234136
171A 3.256694 172A 3.262435 173A 3.283454
174A 3.302237 175A 3.324682 176A 3.347762
177A 3.363305 178A 3.374000 179A 3.387509
180A 3.393953 181A 3.402705 182A 3.421612
183A 3.433430 184A 3.452104 185A 3.471852
186A 3.524677 187A 3.531131 188A 3.543016
189A 3.555820 190A 3.558702 191A 3.584637
192A 3.612561 193A 3.625075 194A 3.630864
195A 3.639547 196A 3.662303 197A 3.677088
198A 3.695910 199A 3.708312 200A 3.741246
201A 3.758974 202A 3.772114 203A 3.795130
204A 3.807053 205A 3.833297 206A 3.836902
207A 3.855550 208A 3.876430 209A 3.907704
210A 3.910985 211A 3.921840 212A 3.970797
213A 3.988591 214A 3.995070 215A 4.001930
216A 4.024178 217A 4.042650 218A 4.050013
219A 4.067256 220A 4.076151 221A 4.087932
222A 4.129870 223A 4.153393 224A 4.169347
225A 4.185404 226A 4.210912 227A 4.221628
228A 4.228072 229A 4.234036 230A 4.254733
231A 4.277429 232A 4.316469 233A 4.323962
234A 4.333426 235A 4.356192 236A 4.374199
237A 4.382954 238A 4.413295 239A 4.433327
240A 4.442798 241A 4.461628 242A 4.469475
243A 4.483980 244A 4.505253 245A 4.525617
246A 4.527694 247A 4.541981 248A 4.555538
249A 4.577766 250A 4.595138 251A 4.625695
252A 4.647185 253A 4.669757 254A 4.675070
255A 4.710461 256A 4.719214 257A 4.726557
258A 4.769931 259A 4.777222 260A 4.797236
261A 4.854444 262A 4.880344 263A 4.888855
264A 4.897911 265A 4.946047 266A 4.973104
267A 5.009975 268A 5.043639 269A 5.053419
270A 5.073761 271A 5.101849 272A 5.142461
273A 5.160805 274A 5.198842 275A 5.243775
276A 5.251335 277A 5.301815 278A 5.332692
279A 5.345545 280A 5.357055 281A 5.397005
282A 5.403675 283A 5.440444 284A 5.457238
285A 5.476058 286A 5.484422 287A 5.551928
288A 5.568353 289A 5.605964 290A 5.614574
291A 5.638333 292A 5.699776 293A 5.727514
294A 5.774918 295A 5.856820 296A 5.910868
297A 5.970271 298A 5.981395 299A 5.989939
300A 6.066983 301A 6.091742 302A 6.103880
303A 6.165142 304A 6.197585 305A 6.214811
306A 6.272562 307A 6.286824 308A 6.401294
309A 6.447189 310A 6.548892 311A 6.570576
312A 6.623493 313A 6.760199 314A 6.800586
315A 7.435054 316A 10.670927 317A 11.052535
318A 12.645958 319A 13.372247 320A 13.617188
321A 13.873132 322A 14.558820
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82585279345579
=> Energetics <=
Nuclear Repulsion Energy = 304.0975041540014558
One-Electron Energy = -1012.9610638327657171
Two-Electron Energy = 406.0377068853085234
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258527934556810
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4935 Y: -1.3068 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2987 Y: 0.6594 Z: -0.9846
Dipole Moment: (a.u.)
X: -0.1947 Y: -0.6474 Z: 0.2288 Total: 0.7137
Dipole Moment: (Debye)
X: -0.4950 Y: -1.6455 Z: 0.5815 Total: 1.8141
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:27:09 2016
Module time:
user time = 26.72 seconds = 0.45 minutes
system time = 0.46 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 916.66 seconds = 15.28 minutes
system time = 25.41 seconds = 0.42 minutes
total time = 941 seconds = 15.68 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:27:09 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.583523071071 1.449643740807 -0.360957718026 14.003074004780
N 0.633633320576 1.537923443611 0.103450044058 14.003074004780
H 0.553871787400 1.763832527968 1.095774013891 1.007825032070
C 0.978015020847 -0.473371012235 0.700420466327 12.000000000000
H 1.845078817939 -0.436629425815 1.344453219331 1.007825032070
C 0.956980819165 -1.037130263244 -0.570939961756 12.000000000000
H 1.836437345442 -1.321194501694 -1.128108502254 1.007825032070
C -0.340725910449 -0.984678461137 -1.060493960736 12.000000000000
H -0.651771731210 -1.239439489552 -2.063201170925 1.007825032070
C -1.167079445702 -0.377359491150 -0.092156942607 12.000000000000
H -2.243267766038 -0.331074877558 -0.169620493764 1.007825032070
C -0.441470257071 -0.497424669471 1.215021532203 12.000000000000
H -0.650936022937 -1.482658190142 1.643128225572 1.007825032070
H -0.701459982223 0.260025678161 1.949374517360 1.007825032070
Nuclear repulsion = 304.097504154001570
Reference energy = -302.825852793455795
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.491E-02
CGR 3 0 1 9.231E-03
CGR 4 0 1 3.331E-03
CGR 5 0 1 1.275E-03
CGR 6 0 1 6.055E-04
CGR 7 0 1 2.860E-04
CGR 8 0 1 1.166E-04
CGR 9 0 1 4.114E-05
CGR 10 0 1 1.305E-05
CGR 11 0 1 4.850E-06
CGR 12 0 1 1.445E-06
CGR 13 1 0 8.105E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258527934557947 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3430774373284576 [H]
Opposite-Spin Energy = -1.0438156775996161 [H]
Correlation Energy = -1.3868931149280739 [H]
Total Energy = -304.2127459083838517 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143591457761525 [H]
SCS Opposite-Spin Energy = -1.2525788131195392 [H]
SCS Correlation Energy = -1.3669379588956920 [H]
SCS Total Energy = -304.1927907523514705 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002884154637 0.004029223091 0.002121927746
2 0.012983743796 0.006057053530 0.001239773912
3 -0.013427697821 -0.000059765289 -0.005035818781
4 0.003536354795 0.002764158931 -0.001728769747
5 0.000550972379 -0.002809297505 -0.003092398906
6 0.002065869353 0.000184413029 0.001904743905
7 -0.005340917389 0.000586548673 0.000540959731
8 0.003172864580 -0.001036534271 -0.000605410397
9 0.005067781468 0.000724751446 0.003611369234
10 -0.001397315780 -0.000943355374 -0.002888550861
11 0.001962621252 -0.006736011124 -0.002061477512
12 -0.002553384801 0.000867570630 -0.001518326447
13 -0.000888882918 -0.002903878292 0.003166511431
14 -0.001747917008 -0.001359991512 0.002401682282
15 -0.001099937266 0.000635114032 0.001943784412
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:28:35 2016
Module time:
user time = 83.20 seconds = 1.39 minutes
system time = 2.47 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 999.87 seconds = 16.66 minutes
system time = 27.88 seconds = 0.46 minutes
total time = 1027 seconds = 17.12 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 9 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:28:35 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449071761075 -0.360955209694 14.003074004780
N 0.634011946439 1.537939770426 0.103515647098 14.003074004780
H 0.554235744741 1.763839513597 1.095840564313 1.007825032070
C 0.978050644737 -0.473421333625 0.700459250102 12.000000000000
H 1.845087804206 -0.436828806936 1.344536344441 1.007825032070
C 0.956992545105 -1.037149434595 -0.570914595371 12.000000000000
H 1.836432823239 -1.321338326897 -1.128045205387 1.007825032070
C -0.340681414500 -0.984484938636 -1.060532603291 12.000000000000
H -0.651716528230 -1.239175575828 -2.063261016771 1.007825032070
C -1.166989040597 -0.377058597123 -0.092223760753 12.000000000000
H -2.243166247565 -0.330604797483 -0.169740334116 1.007825032070
C -0.441464189988 -0.497265353307 1.214988512334 12.000000000000
H -0.651104781433 -1.482475641782 1.643063079795 1.007825032070
H -0.701372902370 0.260209347970 1.949345053146 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10385 C = 0.09552 [cm^-1]
Rotational constants: A = 4011.11593 B = 3113.39581 C = 2863.65729 [MHz]
Nuclear repulsion = 304.094459288071448
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5411910581E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.09279806320035 -2.36093e+02 3.80247e-02
@DF-RHF iter 2: -224.01770825333551 1.20751e+01 2.25079e-02 DIIS
@DF-RHF iter 3: -262.48371292310856 -3.84660e+01 2.30259e-02 DIIS
@DF-RHF iter 4: -296.18837384469180 -3.37047e+01 1.05774e-02 DIIS
@DF-RHF iter 5: -300.77854928378986 -4.59018e+00 5.77653e-03 DIIS
@DF-RHF iter 6: -302.68043126367047 -1.90188e+00 1.24793e-03 DIIS
@DF-RHF iter 7: -302.80196167451481 -1.21530e-01 5.92898e-04 DIIS
@DF-RHF iter 8: -302.82097146251840 -1.90098e-02 2.40304e-04 DIIS
@DF-RHF iter 9: -302.82475523379935 -3.78377e-03 1.05061e-04 DIIS
@DF-RHF iter 10: -302.82564925940028 -8.94026e-04 3.57213e-05 DIIS
@DF-RHF iter 11: -302.82578140397709 -1.32145e-04 9.11430e-06 DIIS
@DF-RHF iter 12: -302.82580063303794 -1.92291e-05 4.25089e-06 DIIS
@DF-RHF iter 13: -302.82580486410939 -4.23107e-06 2.00976e-06 DIIS
@DF-RHF iter 14: -302.82580613003552 -1.26593e-06 7.64370e-07 DIIS
@DF-RHF iter 15: -302.82580634869805 -2.18663e-07 3.01677e-07 DIIS
@DF-RHF iter 16: -302.82580637659908 -2.79010e-08 9.75335e-08 DIIS
@DF-RHF iter 17: -302.82580637851765 -1.91858e-09 4.09667e-08 DIIS
@DF-RHF iter 18: -302.82580637893602 -4.18368e-10 1.75636e-08 DIIS
@DF-RHF iter 19: -302.82580637902026 -8.42419e-11 9.69229e-09 DIIS
@DF-RHF iter 20: -302.82580637904914 -2.88765e-11 4.60066e-09 DIIS
@DF-RHF iter 21: -302.82580637905585 -6.70752e-12 1.50148e-09 DIIS
@DF-RHF iter 22: -302.82580637905608 -2.27374e-13 9.18938e-10 DIIS
@DF-RHF iter 23: -302.82580637905608 0.00000e+00 2.35628e-10 DIIS
@DF-RHF iter 24: -302.82580637905562 4.54747e-13 8.02307e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590474 2A -15.581701 3A -11.263202
4A -11.254373 5A -11.237075 6A -11.228216
7A -11.226580 8A -1.296167 9A -1.160022
10A -0.986668 11A -0.974992 12A -0.900587
13A -0.776088 14A -0.733800 15A -0.710428
16A -0.644647 17A -0.618851 18A -0.594259
19A -0.552557 20A -0.541355 21A -0.532298
22A -0.506834 23A -0.485759 24A -0.385336
25A -0.354032 26A -0.306253
Virtual:
27A 0.119092 28A 0.139264 29A 0.147014
30A 0.163971 31A 0.173154 32A 0.189958
33A 0.199157 34A 0.202018 35A 0.216439
36A 0.244331 37A 0.271286 38A 0.310511
39A 0.328572 40A 0.343530 41A 0.346340
42A 0.409068 43A 0.416241 44A 0.429165
45A 0.455432 46A 0.469622 47A 0.489049
48A 0.511161 49A 0.527688 50A 0.538903
51A 0.556801 52A 0.570563 53A 0.584588
54A 0.589214 55A 0.597589 56A 0.598983
57A 0.609234 58A 0.624671 59A 0.638716
60A 0.655101 61A 0.667869 62A 0.668758
63A 0.691073 64A 0.705112 65A 0.716653
66A 0.728119 67A 0.748532 68A 0.773628
69A 0.781014 70A 0.785079 71A 0.792818
72A 0.808256 73A 0.845329 74A 0.853996
75A 0.877279 76A 0.896596 77A 0.926257
78A 0.957129 79A 0.973431 80A 1.002545
81A 1.028893 82A 1.073654 83A 1.083431
84A 1.112246 85A 1.134561 86A 1.160810
87A 1.187549 88A 1.200872 89A 1.203209
90A 1.224472 91A 1.243742 92A 1.262177
93A 1.270573 94A 1.301907 95A 1.312429
96A 1.320405 97A 1.327175 98A 1.344796
99A 1.374132 100A 1.375119 101A 1.407156
102A 1.419597 103A 1.438185 104A 1.445550
105A 1.461586 106A 1.481175 107A 1.507044
108A 1.511541 109A 1.529876 110A 1.538029
111A 1.549883 112A 1.593529 113A 1.596290
114A 1.598669 115A 1.618827 116A 1.634848
117A 1.647273 118A 1.664479 119A 1.669998
120A 1.701450 121A 1.723381 122A 1.749725
123A 1.756814 124A 1.810028 125A 1.835539
126A 1.849506 127A 1.883459 128A 1.907335
129A 1.949543 130A 1.968697 131A 1.993980
132A 2.002012 133A 2.018760 134A 2.093684
135A 2.146296 136A 2.186384 137A 2.199909
138A 2.281430 139A 2.449696 140A 2.470776
141A 2.553766 142A 2.600753 143A 2.634131
144A 2.675763 145A 2.686869 146A 2.723040
147A 2.756497 148A 2.774415 149A 2.794391
150A 2.818414 151A 2.849389 152A 2.868941
153A 2.876884 154A 2.899632 155A 2.923580
156A 2.932693 157A 2.979339 158A 2.982721
159A 3.014277 160A 3.017819 161A 3.046166
162A 3.073702 163A 3.084966 164A 3.102316
165A 3.140121 166A 3.173378 167A 3.196192
168A 3.208188 169A 3.224786 170A 3.234100
171A 3.256688 172A 3.262374 173A 3.283465
174A 3.302212 175A 3.324647 176A 3.347745
177A 3.363279 178A 3.373952 179A 3.387498
180A 3.393970 181A 3.402685 182A 3.421648
183A 3.433430 184A 3.452081 185A 3.471869
186A 3.524623 187A 3.531037 188A 3.543056
189A 3.555864 190A 3.558688 191A 3.584654
192A 3.612534 193A 3.625019 194A 3.630716
195A 3.639592 196A 3.662271 197A 3.677022
198A 3.695824 199A 3.708261 200A 3.741238
201A 3.758942 202A 3.771963 203A 3.794835
204A 3.807080 205A 3.833260 206A 3.836955
207A 3.855431 208A 3.876388 209A 3.907582
210A 3.910951 211A 3.921926 212A 3.970877
213A 3.988584 214A 3.995087 215A 4.001906
216A 4.024080 217A 4.042680 218A 4.050047
219A 4.067110 220A 4.076149 221A 4.087784
222A 4.129830 223A 4.153384 224A 4.169420
225A 4.185416 226A 4.210942 227A 4.221574
228A 4.227979 229A 4.233991 230A 4.254765
231A 4.277464 232A 4.316433 233A 4.323773
234A 4.333453 235A 4.356139 236A 4.374164
237A 4.382930 238A 4.413566 239A 4.433381
240A 4.442918 241A 4.461701 242A 4.469487
243A 4.484070 244A 4.505199 245A 4.525674
246A 4.527812 247A 4.541899 248A 4.555655
249A 4.577731 250A 4.595216 251A 4.625665
252A 4.647096 253A 4.669888 254A 4.674986
255A 4.710545 256A 4.719273 257A 4.726594
258A 4.769970 259A 4.777211 260A 4.797294
261A 4.854297 262A 4.880227 263A 4.889073
264A 4.897937 265A 4.947405 266A 4.973311
267A 5.009945 268A 5.043691 269A 5.053269
270A 5.073842 271A 5.101719 272A 5.142525
273A 5.160788 274A 5.198269 275A 5.243534
276A 5.251153 277A 5.301831 278A 5.332742
279A 5.345505 280A 5.357000 281A 5.397014
282A 5.403585 283A 5.440427 284A 5.457294
285A 5.476070 286A 5.484339 287A 5.551767
288A 5.568342 289A 5.606132 290A 5.614577
291A 5.638292 292A 5.699760 293A 5.727472
294A 5.774917 295A 5.856781 296A 5.910813
297A 5.970276 298A 5.980936 299A 5.989480
300A 6.066801 301A 6.091533 302A 6.103684
303A 6.165076 304A 6.197382 305A 6.213970
306A 6.272118 307A 6.285856 308A 6.400259
309A 6.447110 310A 6.546899 311A 6.570529
312A 6.622264 313A 6.760579 314A 6.800670
315A 7.434005 316A 10.671035 317A 11.052472
318A 12.645638 319A 13.371909 320A 13.603323
321A 13.871470 322A 14.558475
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82580637905562
=> Energetics <=
Nuclear Repulsion Energy = 304.0944592880714481
One-Electron Energy = -1012.9554263588988761
Two-Electron Energy = 406.0351606917720915
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258063790553365
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4930 Y: -1.3061 Z: 1.2134
Electronic Dipole Moment: (a.u.)
X: 0.2981 Y: 0.6566 Z: -0.9845
Dipole Moment: (a.u.)
X: -0.1950 Y: -0.6495 Z: 0.2289 Total: 0.7157
Dipole Moment: (Debye)
X: -0.4956 Y: -1.6508 Z: 0.5818 Total: 1.8191
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:29:02 2016
Module time:
user time = 26.05 seconds = 0.43 minutes
system time = 0.47 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 1025.93 seconds = 17.10 minutes
system time = 28.38 seconds = 0.47 minutes
total time = 1054 seconds = 17.57 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:29:02 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449071761075 -0.360955209694 14.003074004780
N 0.634011946439 1.537939770426 0.103515647098 14.003074004780
H 0.554235744741 1.763839513597 1.095840564313 1.007825032070
C 0.978050644737 -0.473421333625 0.700459250102 12.000000000000
H 1.845087804206 -0.436828806936 1.344536344441 1.007825032070
C 0.956992545105 -1.037149434595 -0.570914595371 12.000000000000
H 1.836432823239 -1.321338326897 -1.128045205387 1.007825032070
C -0.340681414500 -0.984484938636 -1.060532603291 12.000000000000
H -0.651716528230 -1.239175575828 -2.063261016771 1.007825032070
C -1.166989040597 -0.377058597123 -0.092223760753 12.000000000000
H -2.243166247565 -0.330604797483 -0.169740334116 1.007825032070
C -0.441464189988 -0.497265353307 1.214988512334 12.000000000000
H -0.651104781433 -1.482475641782 1.643063079795 1.007825032070
H -0.701372902370 0.260209347970 1.949345053146 1.007825032070
Nuclear repulsion = 304.094459288071448
Reference energy = -302.825806379055621
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.492E-02
CGR 3 0 1 9.253E-03
CGR 4 0 1 3.344E-03
CGR 5 0 1 1.285E-03
CGR 6 0 1 6.177E-04
CGR 7 0 1 2.933E-04
CGR 8 0 1 1.184E-04
CGR 9 0 1 4.199E-05
CGR 10 0 1 1.350E-05
CGR 11 0 1 5.296E-06
CGR 12 0 1 1.811E-06
CGR 13 0 1 1.104E-06
CGR 14 1 0 4.438E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258063790556207 [H]
Singles Energy = -0.0000000000000003 [H]
Same-Spin Energy = -0.3430967686974638 [H]
Opposite-Spin Energy = -1.0438740411906378 [H]
Correlation Energy = -1.3869708098881017 [H]
Total Energy = -304.2127771889437327 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143655895658213 [H]
SCS Opposite-Spin Energy = -1.2526488494287653 [H]
SCS Correlation Energy = -1.3670144389945869 [H]
SCS Total Energy = -304.1928208180502224 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002844360619 0.004038851492 0.002094847487
2 0.012271423105 0.005969632642 0.000999584133
3 -0.012762840529 0.000061641790 -0.004776171300
4 0.003571911398 0.002771835371 -0.001719226858
5 0.000570589164 -0.002873061948 -0.003082724875
6 0.002067716844 0.000181041882 0.001902927813
7 -0.005325429744 0.000594355410 0.000560694538
8 0.003174367393 -0.001038136583 -0.000602601942
9 0.005015844438 0.000788481331 0.003638444779
10 -0.001398092381 -0.000943507762 -0.002887956855
11 0.001940394612 -0.006868246065 -0.002073750665
12 -0.002553223625 0.000884699225 -0.001525015135
13 -0.000886424403 -0.002848377046 0.003125021352
14 -0.001744497451 -0.001356455588 0.002398137169
15 -0.001097378201 0.000637245838 0.001947790353
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:30:29 2016
Module time:
user time = 84.61 seconds = 1.41 minutes
system time = 2.59 seconds = 0.04 minutes
total time = 87 seconds = 1.45 minutes
Total time:
user time = 1110.54 seconds = 18.51 minutes
system time = 30.97 seconds = 0.52 minutes
total time = 1141 seconds = 19.02 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 10 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:30:29 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.450340564440 -0.361017928018 14.003074004780
N 0.633838066014 1.537772555090 0.103431215191 14.003074004780
H 0.554054267712 1.763712811919 1.095746297975 1.007825032070
C 0.978079367717 -0.473526340860 0.700467612186 12.000000000000
H 1.845122208248 -0.436818867548 1.344530517847 1.007825032070
C 0.957057467349 -1.037318239889 -0.570878542340 12.000000000000
H 1.836517189214 -1.321449347588 -1.128007932325 1.007825032070
C -0.340628573046 -0.984802735848 -1.060480534421 12.000000000000
H -0.651653459317 -1.239572098656 -2.063192120941 1.007825032070
C -1.166980946950 -0.377409077361 -0.092189376959 12.000000000000
H -2.243163739981 -0.331062877002 -0.169692803596 1.007825032070
C -0.441425797558 -0.497482321178 1.215018349955 12.000000000000
H -0.650965206113 -1.482692032702 1.643143782494 1.007825032070
H -0.701397085176 0.260002977546 1.949341809142 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13380 B = 0.10381 C = 0.09549 [cm^-1]
Rotational constants: A = 4011.17833 B = 3112.13558 C = 2862.68659 [MHz]
Nuclear repulsion = 304.071137660094109
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5436822428E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.13419507300239 -2.36134e+02 3.80023e-02
@DF-RHF iter 2: -224.02763500936749 1.21066e+01 2.26164e-02 DIIS
@DF-RHF iter 3: -263.05100190272583 -3.90234e+01 2.28842e-02 DIIS
@DF-RHF iter 4: -296.23558562980497 -3.31846e+01 1.05087e-02 DIIS
@DF-RHF iter 5: -300.66256557227894 -4.42698e+00 5.99182e-03 DIIS
@DF-RHF iter 6: -302.65306235391836 -1.99050e+00 1.39884e-03 DIIS
@DF-RHF iter 7: -302.79334065084993 -1.40278e-01 7.20717e-04 DIIS
@DF-RHF iter 8: -302.82033916106502 -2.69985e-02 2.60924e-04 DIIS
@DF-RHF iter 9: -302.82452681624602 -4.18766e-03 1.18491e-04 DIIS
@DF-RHF iter 10: -302.82565715848000 -1.13034e-03 3.55616e-05 DIIS
@DF-RHF iter 11: -302.82580033319857 -1.43175e-04 8.49624e-06 DIIS
@DF-RHF iter 12: -302.82581527772970 -1.49445e-05 4.03435e-06 DIIS
@DF-RHF iter 13: -302.82581821287113 -2.93514e-06 1.97429e-06 DIIS
@DF-RHF iter 14: -302.82581913871161 -9.25840e-07 9.63458e-07 DIIS
@DF-RHF iter 15: -302.82581940069838 -2.61987e-07 4.01162e-07 DIIS
@DF-RHF iter 16: -302.82581946101118 -6.03128e-08 1.30857e-07 DIIS
@DF-RHF iter 17: -302.82581946574260 -4.73142e-09 4.61686e-08 DIIS
@DF-RHF iter 18: -302.82581946622759 -4.84988e-10 2.04509e-08 DIIS
@DF-RHF iter 19: -302.82581946631240 -8.48104e-11 9.19073e-09 DIIS
@DF-RHF iter 20: -302.82581946633252 -2.01226e-11 6.22851e-09 DIIS
@DF-RHF iter 21: -302.82581946634025 -7.73070e-12 2.43652e-09 DIIS
@DF-RHF iter 22: -302.82581946634218 -1.93268e-12 1.23096e-09 DIIS
@DF-RHF iter 23: -302.82581946634241 -2.27374e-13 4.19416e-10 DIIS
@DF-RHF iter 24: -302.82581946634230 1.13687e-13 1.68799e-10 DIIS
@DF-RHF iter 25: -302.82581946634275 -4.54747e-13 8.48831e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590520 2A -15.581742 3A -11.263124
4A -11.254347 5A -11.237075 6A -11.228204
7A -11.226589 8A -1.296301 9A -1.160041
10A -0.986571 11A -0.974974 12A -0.900619
13A -0.776060 14A -0.733773 15A -0.710400
16A -0.644590 17A -0.618896 18A -0.594393
19A -0.552526 20A -0.541346 21A -0.532290
22A -0.506814 23A -0.485723 24A -0.385404
25A -0.354057 26A -0.306232
Virtual:
27A 0.119154 28A 0.139210 29A 0.146933
30A 0.163934 31A 0.173160 32A 0.189954
33A 0.199174 34A 0.202017 35A 0.216442
36A 0.244316 37A 0.271200 38A 0.310533
39A 0.328579 40A 0.343546 41A 0.346344
42A 0.409030 43A 0.416241 44A 0.429177
45A 0.455436 46A 0.469633 47A 0.489054
48A 0.511161 49A 0.527627 50A 0.538890
51A 0.556804 52A 0.570566 53A 0.584582
54A 0.589232 55A 0.597600 56A 0.598925
57A 0.609224 58A 0.624724 59A 0.638703
60A 0.655105 61A 0.667849 62A 0.668742
63A 0.690957 64A 0.705082 65A 0.716710
66A 0.728103 67A 0.748627 68A 0.773588
69A 0.781013 70A 0.784953 71A 0.792826
72A 0.808244 73A 0.845345 74A 0.853971
75A 0.877250 76A 0.896506 77A 0.926215
78A 0.957142 79A 0.973349 80A 1.002509
81A 1.028810 82A 1.073614 83A 1.083433
84A 1.112153 85A 1.134579 86A 1.160779
87A 1.187542 88A 1.200869 89A 1.203211
90A 1.224455 91A 1.243743 92A 1.262129
93A 1.270521 94A 1.301921 95A 1.312439
96A 1.320408 97A 1.327080 98A 1.344661
99A 1.374208 100A 1.375097 101A 1.407152
102A 1.419503 103A 1.438184 104A 1.445539
105A 1.461586 106A 1.481053 107A 1.507044
108A 1.511447 109A 1.529881 110A 1.537990
111A 1.549869 112A 1.593535 113A 1.596283
114A 1.598634 115A 1.618734 116A 1.634893
117A 1.647270 118A 1.664469 119A 1.669979
120A 1.701424 121A 1.723433 122A 1.749696
123A 1.756754 124A 1.809609 125A 1.835419
126A 1.849525 127A 1.883492 128A 1.907034
129A 1.949323 130A 1.968577 131A 1.993898
132A 2.002068 133A 2.018574 134A 2.093765
135A 2.146079 136A 2.186457 137A 2.199884
138A 2.281344 139A 2.449639 140A 2.470711
141A 2.553621 142A 2.600584 143A 2.633979
144A 2.675660 145A 2.686838 146A 2.723005
147A 2.756263 148A 2.774413 149A 2.794355
150A 2.818398 151A 2.849304 152A 2.868907
153A 2.876892 154A 2.899579 155A 2.923543
156A 2.932619 157A 2.979399 158A 2.982719
159A 3.014268 160A 3.017802 161A 3.046190
162A 3.073649 163A 3.084944 164A 3.102250
165A 3.140143 166A 3.173320 167A 3.196047
168A 3.208227 169A 3.224798 170A 3.234106
171A 3.256632 172A 3.262413 173A 3.283425
174A 3.302211 175A 3.324522 176A 3.347720
177A 3.363276 178A 3.373962 179A 3.387360
180A 3.393865 181A 3.402667 182A 3.421536
183A 3.433389 184A 3.452074 185A 3.471781
186A 3.524599 187A 3.530984 188A 3.542962
189A 3.555770 190A 3.558694 191A 3.584555
192A 3.612493 193A 3.624962 194A 3.630744
195A 3.639273 196A 3.662290 197A 3.677102
198A 3.695788 199A 3.708256 200A 3.741129
201A 3.758938 202A 3.771933 203A 3.794931
204A 3.807051 205A 3.833171 206A 3.836878
207A 3.855322 208A 3.876286 209A 3.907474
210A 3.910846 211A 3.921880 212A 3.970771
213A 3.988523 214A 3.994994 215A 4.001847
216A 4.023967 217A 4.042601 218A 4.049802
219A 4.067183 220A 4.075907 221A 4.087686
222A 4.129791 223A 4.153172 224A 4.169360
225A 4.185240 226A 4.210875 227A 4.221574
228A 4.227977 229A 4.233894 230A 4.254648
231A 4.277329 232A 4.316381 233A 4.323608
234A 4.333371 235A 4.356059 236A 4.374143
237A 4.382968 238A 4.413319 239A 4.433266
240A 4.442636 241A 4.461624 242A 4.469436
243A 4.483870 244A 4.505209 245A 4.525508
246A 4.527768 247A 4.541737 248A 4.555515
249A 4.577709 250A 4.595079 251A 4.625564
252A 4.647113 253A 4.669692 254A 4.675032
255A 4.710296 256A 4.719132 257A 4.726427
258A 4.769945 259A 4.777180 260A 4.797089
261A 4.854259 262A 4.880237 263A 4.888681
264A 4.897770 265A 4.946578 266A 4.973042
267A 5.009890 268A 5.043644 269A 5.053111
270A 5.073724 271A 5.101557 272A 5.142316
273A 5.160755 274A 5.198436 275A 5.243569
276A 5.251148 277A 5.301453 278A 5.332503
279A 5.345441 280A 5.357013 281A 5.397038
282A 5.403395 283A 5.440090 284A 5.457202
285A 5.476038 286A 5.484309 287A 5.551705
288A 5.568306 289A 5.605841 290A 5.614513
291A 5.638030 292A 5.699883 293A 5.727448
294A 5.774891 295A 5.856786 296A 5.910834
297A 5.970120 298A 5.980843 299A 5.989467
300A 6.066705 301A 6.091508 302A 6.103613
303A 6.165058 304A 6.197463 305A 6.214049
306A 6.272351 307A 6.286050 308A 6.400316
309A 6.447095 310A 6.547190 311A 6.570535
312A 6.622518 313A 6.760120 314A 6.800527
315A 7.434283 316A 10.670536 317A 11.052450
318A 12.645401 319A 13.371908 320A 13.607602
321A 13.871507 322A 14.558433
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82581946634275
=> Energetics <=
Nuclear Repulsion Energy = 304.0711376600941094
One-Electron Energy = -1012.9086947268149288
Two-Electron Energy = 406.0117376003784671
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258194663423524
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4929 Y: -1.3075 Z: 1.2135
Electronic Dipole Moment: (a.u.)
X: 0.2992 Y: 0.6585 Z: -0.9846
Dipole Moment: (a.u.)
X: -0.1938 Y: -0.6490 Z: 0.2289 Total: 0.7150
Dipole Moment: (Debye)
X: -0.4925 Y: -1.6496 Z: 0.5819 Total: 1.8173
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:30:56 2016
Module time:
user time = 26.81 seconds = 0.45 minutes
system time = 0.49 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 1137.35 seconds = 18.96 minutes
system time = 31.48 seconds = 0.52 minutes
total time = 1168 seconds = 19.47 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:30:56 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.450340564440 -0.361017928018 14.003074004780
N 0.633838066014 1.537772555090 0.103431215191 14.003074004780
H 0.554054267712 1.763712811919 1.095746297975 1.007825032070
C 0.978079367717 -0.473526340860 0.700467612186 12.000000000000
H 1.845122208248 -0.436818867548 1.344530517847 1.007825032070
C 0.957057467349 -1.037318239889 -0.570878542340 12.000000000000
H 1.836517189214 -1.321449347588 -1.128007932325 1.007825032070
C -0.340628573046 -0.984802735848 -1.060480534421 12.000000000000
H -0.651653459317 -1.239572098656 -2.063192120941 1.007825032070
C -1.166980946950 -0.377409077361 -0.092189376959 12.000000000000
H -2.243163739981 -0.331062877002 -0.169692803596 1.007825032070
C -0.441425797558 -0.497482321178 1.215018349955 12.000000000000
H -0.650965206113 -1.482692032702 1.643143782494 1.007825032070
H -0.701397085176 0.260002977546 1.949341809142 1.007825032070
Nuclear repulsion = 304.071137660094109
Reference energy = -302.825819466342750
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.490E-02
CGR 3 0 1 9.224E-03
CGR 4 0 1 3.330E-03
CGR 5 0 1 1.273E-03
CGR 6 0 1 6.101E-04
CGR 7 0 1 2.896E-04
CGR 8 0 1 1.174E-04
CGR 9 0 1 4.127E-05
CGR 10 0 1 1.310E-05
CGR 11 0 1 4.925E-06
CGR 12 0 1 1.512E-06
CGR 13 1 0 8.682E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258194663427503 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3430827847105631 [H]
Opposite-Spin Energy = -1.0438508994154065 [H]
Correlation Energy = -1.3869336841259698 [H]
Total Energy = -304.2127531504686999 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143609282368544 [H]
SCS Opposite-Spin Energy = -1.2526210792984878 [H]
SCS Correlation Energy = -1.3669820075353423 [H]
SCS Total Energy = -304.1928014738780917 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002854052098 0.003988189688 0.002121157641
2 0.012361547385 0.006194459783 0.001006884936
3 -0.012963339859 -0.000070853025 -0.004851754960
4 0.003543517394 0.002737457990 -0.001725168289
5 0.000596851013 -0.002850003031 -0.003090596773
6 0.002064506123 0.000177232430 0.001905648771
7 -0.005334748565 0.000575584716 0.000556353940
8 0.003172715136 -0.001034146055 -0.000605335390
9 0.005090490532 0.000700140611 0.003595816491
10 -0.001397941844 -0.000941675851 -0.002889372768
11 0.002013087030 -0.006700557088 -0.002032516980
12 -0.002553171815 0.000879856088 -0.001518715873
13 -0.000894707101 -0.002936073707 0.003176935465
14 -0.001743829330 -0.001357365452 0.002406034391
15 -0.001100923997 0.000637752901 0.001944629399
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:32:22 2016
Module time:
user time = 83.37 seconds = 1.39 minutes
system time = 2.58 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 1220.72 seconds = 20.35 minutes
system time = 34.06 seconds = 0.57 minutes
total time = 1254 seconds = 20.90 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 11 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:32:22 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.361546912587 14.003074004780
N 0.633910957470 1.537857942703 0.103744759825 14.003074004780
H 0.554186495533 1.763664590995 1.096095031557 1.007825032070
C 0.978102726594 -0.473536898477 0.700486459456 12.000000000000
H 1.845179714097 -0.436952614916 1.344510406796 1.007825032070
C 0.956993916342 -1.037152726014 -0.570936332279 12.000000000000
H 1.836414079872 -1.321241950108 -1.128149528957 1.007825032070
C -0.340714888642 -0.984518228771 -1.060465206972 12.000000000000
H -0.651800782716 -1.239137037272 -2.063196116375 1.007825032070
C -1.166994003044 -0.377225235480 -0.092048384354 12.000000000000
H -2.243178888651 -0.330825635151 -0.169490789874 1.007825032070
C -0.441377269892 -0.497507455627 1.215105955653 12.000000000000
H -0.650934054225 -1.482767854604 1.643106231512 1.007825032070
H -0.701281216861 0.259886943952 1.949547015422 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13378 B = 0.10383 C = 0.09550 [cm^-1]
Rotational constants: A = 4010.73049 B = 3112.78400 C = 2863.14431 [MHz]
Nuclear repulsion = 304.077050330485406
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5431686536E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.12875862809000 -2.36129e+02 3.80073e-02
@DF-RHF iter 2: -224.04268700297217 1.20861e+01 2.25898e-02 DIIS
@DF-RHF iter 3: -262.91325201787282 -3.88706e+01 2.29029e-02 DIIS
@DF-RHF iter 4: -296.21433797717299 -3.33011e+01 1.05305e-02 DIIS
@DF-RHF iter 5: -300.69289237959759 -4.47855e+00 5.93723e-03 DIIS
@DF-RHF iter 6: -302.65849795391938 -1.96561e+00 1.36899e-03 DIIS
@DF-RHF iter 7: -302.79509265960957 -1.36595e-01 6.97346e-04 DIIS
@DF-RHF iter 8: -302.82041190613728 -2.53192e-02 2.59392e-04 DIIS
@DF-RHF iter 9: -302.82456161721137 -4.14971e-03 1.16747e-04 DIIS
@DF-RHF iter 10: -302.82566071225136 -1.09910e-03 3.52947e-05 DIIS
@DF-RHF iter 11: -302.82580051659596 -1.39804e-04 8.50703e-06 DIIS
@DF-RHF iter 12: -302.82581599334964 -1.54768e-05 4.00627e-06 DIIS
@DF-RHF iter 13: -302.82581903994986 -3.04660e-06 1.96384e-06 DIIS
@DF-RHF iter 14: -302.82582000436236 -9.64412e-07 9.63879e-07 DIIS
@DF-RHF iter 15: -302.82582026197707 -2.57615e-07 4.05747e-07 DIIS
@DF-RHF iter 16: -302.82582032286604 -6.08890e-08 1.31676e-07 DIIS
@DF-RHF iter 17: -302.82582032742408 -4.55805e-09 4.57698e-08 DIIS
@DF-RHF iter 18: -302.82582032790611 -4.82032e-10 2.06593e-08 DIIS
@DF-RHF iter 19: -302.82582032799456 -8.84484e-11 9.44180e-09 DIIS
@DF-RHF iter 20: -302.82582032801525 -2.06910e-11 6.32255e-09 DIIS
@DF-RHF iter 21: -302.82582032802480 -9.54969e-12 2.53314e-09 DIIS
@DF-RHF iter 22: -302.82582032802617 -1.36424e-12 1.23443e-09 DIIS
@DF-RHF iter 23: -302.82582032802571 4.54747e-13 4.10889e-10 DIIS
@DF-RHF iter 24: -302.82582032802640 -6.82121e-13 1.65547e-10 DIIS
@DF-RHF iter 25: -302.82582032802537 1.02318e-12 8.29029e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590458 2A -15.581725 3A -11.263190
4A -11.254369 5A -11.237087 6A -11.228217
7A -11.226581 8A -1.296062 9A -1.160020
10A -0.986666 11A -0.974985 12A -0.900725
13A -0.776079 14A -0.733799 15A -0.710420
16A -0.644568 17A -0.618977 18A -0.594243
19A -0.552548 20A -0.541354 21A -0.532299
22A -0.506829 23A -0.485731 24A -0.385378
25A -0.353991 26A -0.306255
Virtual:
27A 0.119117 28A 0.139238 29A 0.146972
30A 0.163943 31A 0.173154 32A 0.189949
33A 0.199166 34A 0.202016 35A 0.216471
36A 0.244322 37A 0.271204 38A 0.310511
39A 0.328564 40A 0.343530 41A 0.346336
42A 0.409017 43A 0.416229 44A 0.429166
45A 0.455425 46A 0.469640 47A 0.489076
48A 0.511152 49A 0.527710 50A 0.538921
51A 0.556845 52A 0.570550 53A 0.584581
54A 0.589232 55A 0.597591 56A 0.598991
57A 0.609220 58A 0.624662 59A 0.638701
60A 0.655099 61A 0.667834 62A 0.668736
63A 0.691092 64A 0.705117 65A 0.716711
66A 0.728102 67A 0.748571 68A 0.773634
69A 0.781046 70A 0.785053 71A 0.792781
72A 0.808205 73A 0.845325 74A 0.853998
75A 0.877272 76A 0.896547 77A 0.926210
78A 0.957131 79A 0.973389 80A 1.002526
81A 1.028818 82A 1.073662 83A 1.083398
84A 1.112144 85A 1.134550 86A 1.160779
87A 1.187541 88A 1.200841 89A 1.203214
90A 1.224480 91A 1.243745 92A 1.262159
93A 1.270537 94A 1.301898 95A 1.312451
96A 1.320389 97A 1.327096 98A 1.344738
99A 1.374151 100A 1.375070 101A 1.407196
102A 1.419604 103A 1.438182 104A 1.445556
105A 1.461595 106A 1.481122 107A 1.507012
108A 1.511460 109A 1.529942 110A 1.538006
111A 1.549877 112A 1.593553 113A 1.596285
114A 1.598640 115A 1.618742 116A 1.634873
117A 1.647256 118A 1.664454 119A 1.669988
120A 1.701424 121A 1.723547 122A 1.749647
123A 1.756786 124A 1.809696 125A 1.835482
126A 1.849584 127A 1.883524 128A 1.907083
129A 1.949533 130A 1.968651 131A 1.993897
132A 2.002116 133A 2.018636 134A 2.093558
135A 2.146153 136A 2.186454 137A 2.199910
138A 2.281461 139A 2.449670 140A 2.470754
141A 2.553697 142A 2.600691 143A 2.634041
144A 2.675684 145A 2.686817 146A 2.723002
147A 2.756293 148A 2.774410 149A 2.794316
150A 2.818378 151A 2.849301 152A 2.868888
153A 2.876886 154A 2.899642 155A 2.923552
156A 2.932653 157A 2.979300 158A 2.982738
159A 3.014270 160A 3.017773 161A 3.046219
162A 3.073658 163A 3.084951 164A 3.102176
165A 3.140119 166A 3.173431 167A 3.196100
168A 3.208221 169A 3.224844 170A 3.234086
171A 3.256694 172A 3.262369 173A 3.283457
174A 3.302191 175A 3.324609 176A 3.347751
177A 3.363330 178A 3.373959 179A 3.387404
180A 3.393915 181A 3.402673 182A 3.421566
183A 3.433407 184A 3.452101 185A 3.471780
186A 3.524608 187A 3.531040 188A 3.543033
189A 3.555835 190A 3.558704 191A 3.584572
192A 3.612480 193A 3.625034 194A 3.630731
195A 3.639477 196A 3.662287 197A 3.677080
198A 3.695775 199A 3.708243 200A 3.741122
201A 3.758938 202A 3.771984 203A 3.794826
204A 3.807074 205A 3.833249 206A 3.836949
207A 3.855334 208A 3.876417 209A 3.907574
210A 3.910914 211A 3.921924 212A 3.970857
213A 3.988597 214A 3.995092 215A 4.001931
216A 4.024176 217A 4.042751 218A 4.050043
219A 4.067213 220A 4.076265 221A 4.087711
222A 4.129766 223A 4.153228 224A 4.169378
225A 4.185329 226A 4.210818 227A 4.221546
228A 4.228008 229A 4.233970 230A 4.254746
231A 4.277356 232A 4.316413 233A 4.323659
234A 4.333384 235A 4.356082 236A 4.374133
237A 4.382918 238A 4.413439 239A 4.433382
240A 4.442753 241A 4.461666 242A 4.469546
243A 4.483991 244A 4.505166 245A 4.525596
246A 4.527762 247A 4.541780 248A 4.555635
249A 4.577711 250A 4.595153 251A 4.625670
252A 4.647109 253A 4.669797 254A 4.674980
255A 4.710514 256A 4.719341 257A 4.726535
258A 4.769984 259A 4.777163 260A 4.797256
261A 4.854228 262A 4.880257 263A 4.888883
264A 4.898080 265A 4.947277 266A 4.973196
267A 5.009912 268A 5.043624 269A 5.053114
270A 5.073678 271A 5.101516 272A 5.142448
273A 5.160779 274A 5.198357 275A 5.243520
276A 5.251147 277A 5.301717 278A 5.332613
279A 5.345321 280A 5.356944 281A 5.396875
282A 5.403316 283A 5.440210 284A 5.457096
285A 5.476016 286A 5.484257 287A 5.551643
288A 5.568292 289A 5.605922 290A 5.614540
291A 5.637931 292A 5.699569 293A 5.727417
294A 5.774900 295A 5.856776 296A 5.910878
297A 5.971304 298A 5.980970 299A 5.989513
300A 6.066774 301A 6.091518 302A 6.103968
303A 6.165100 304A 6.197482 305A 6.214054
306A 6.272243 307A 6.285727 308A 6.400501
309A 6.447099 310A 6.547559 311A 6.570532
312A 6.622861 313A 6.760441 314A 6.800604
315A 7.433892 316A 10.671662 317A 11.052501
318A 12.645439 319A 13.371711 320A 13.602980
321A 13.871000 322A 14.558450
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82582032802537
=> Energetics <=
Nuclear Repulsion Energy = 304.0770503304854060
One-Electron Energy = -1012.9206291881416746
Two-Electron Energy = 406.0177585296307825
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258203280254293
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4929 Y: -1.3070 Z: 1.2140
Electronic Dipole Moment: (a.u.)
X: 0.2983 Y: 0.6573 Z: -0.9850
Dipole Moment: (a.u.)
X: -0.1945 Y: -0.6497 Z: 0.2290 Total: 0.7158
Dipole Moment: (Debye)
X: -0.4945 Y: -1.6514 Z: 0.5821 Total: 1.8194
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:32:49 2016
Module time:
user time = 26.75 seconds = 0.45 minutes
system time = 0.56 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 1247.47 seconds = 20.79 minutes
system time = 34.65 seconds = 0.58 minutes
total time = 1281 seconds = 21.35 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:32:49 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.361546912587 14.003074004780
N 0.633910957470 1.537857942703 0.103744759825 14.003074004780
H 0.554186495533 1.763664590995 1.096095031557 1.007825032070
C 0.978102726594 -0.473536898477 0.700486459456 12.000000000000
H 1.845179714097 -0.436952614916 1.344510406796 1.007825032070
C 0.956993916342 -1.037152726014 -0.570936332279 12.000000000000
H 1.836414079872 -1.321241950108 -1.128149528957 1.007825032070
C -0.340714888642 -0.984518228771 -1.060465206972 12.000000000000
H -0.651800782716 -1.239137037272 -2.063196116375 1.007825032070
C -1.166994003044 -0.377225235480 -0.092048384354 12.000000000000
H -2.243178888651 -0.330825635151 -0.169490789874 1.007825032070
C -0.441377269892 -0.497507455627 1.215105955653 12.000000000000
H -0.650934054225 -1.482767854604 1.643106231512 1.007825032070
H -0.701281216861 0.259886943952 1.949547015422 1.007825032070
Nuclear repulsion = 304.077050330485577
Reference energy = -302.825820328025372
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.492E-02
CGR 3 0 1 9.242E-03
CGR 4 0 1 3.338E-03
CGR 5 0 1 1.279E-03
CGR 6 0 1 6.175E-04
CGR 7 0 1 2.941E-04
CGR 8 0 1 1.184E-04
CGR 9 0 1 4.176E-05
CGR 10 0 1 1.336E-05
CGR 11 0 1 5.174E-06
CGR 12 0 1 1.710E-06
CGR 13 0 1 1.033E-06
CGR 14 1 0 4.241E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258203280253724 [H]
Singles Energy = -0.0000000000000002 [H]
Same-Spin Energy = -0.3430869060314096 [H]
Opposite-Spin Energy = -1.0438618159709556 [H]
Correlation Energy = -1.3869487220023655 [H]
Total Energy = -304.2127690500277595 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143623020104698 [H]
SCS Opposite-Spin Energy = -1.2526341791651467 [H]
SCS Correlation Energy = -1.3669964811756168 [H]
SCS Total Energy = -304.1928168092009628 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002961261523 0.004045657324 0.002520679516
2 0.012149549544 0.006080851825 0.000239638981
3 -0.012697085573 0.000032168941 -0.004571396660
4 0.003660106443 0.002745880762 -0.001687497623
5 0.000587274409 -0.002882451714 -0.003075754839
6 0.002066461832 0.000178371387 0.001903665349
7 -0.005325399492 0.000595325941 0.000560506738
8 0.003174047548 -0.001035913273 -0.000604082147
9 0.005035336228 0.000760898971 0.003625848772
10 -0.001398025177 -0.000941437107 -0.002888513400
11 0.001988706517 -0.006820503084 -0.002013743544
12 -0.002553289010 0.000886591840 -0.001522404596
13 -0.000890817639 -0.002922328528 0.003162219840
14 -0.001737243937 -0.001359347951 0.002404856942
15 -0.001098360162 0.000636234664 0.001945976672
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:34:17 2016
Module time:
user time = 84.79 seconds = 1.41 minutes
system time = 2.52 seconds = 0.04 minutes
total time = 88 seconds = 1.47 minutes
Total time:
user time = 1332.26 seconds = 22.20 minutes
system time = 37.17 seconds = 0.62 minutes
total time = 1369 seconds = 22.82 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 12 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:34:17 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.360426225124 14.003074004780
N 0.633939054984 1.537854382812 0.103202102463 14.003074004780
H 0.554103516920 1.763887734521 1.095491830732 1.007825032070
C 0.978027285860 -0.473410776008 0.700440402832 12.000000000000
H 1.845030298357 -0.436695059569 1.344556455492 1.007825032070
C 0.957056096111 -1.037314948471 -0.570856805433 12.000000000000
H 1.836535932582 -1.321545724377 -1.127903608754 1.007825032070
C -0.340595098905 -0.984769445713 -1.060547930740 12.000000000000
H -0.651569204830 -1.239610637212 -2.063257021336 1.007825032070
C -1.166975984502 -0.377242439004 -0.092364753357 12.000000000000
H -2.243151098895 -0.330842039333 -0.169942347837 1.007825032070
C -0.441512717655 -0.497240218857 1.214900906636 12.000000000000
H -0.651135933322 -1.482399819880 1.643100630777 1.007825032070
H -0.701488770685 0.260325381563 1.949139846866 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13381 B = 0.10383 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.56355 B = 3112.74738 C = 2863.19934 [MHz]
Nuclear repulsion = 304.088541028733459
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5417058910E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.09644937969125 -2.36096e+02 3.80210e-02
@DF-RHF iter 2: -224.00852945283606 1.20879e+01 2.25569e-02 DIIS
@DF-RHF iter 3: -262.67592114816426 -3.86674e+01 2.29527e-02 DIIS
@DF-RHF iter 4: -296.19742257224226 -3.35215e+01 1.05535e-02 DIIS
@DF-RHF iter 5: -300.74189849126839 -4.54448e+00 5.84427e-03 DIIS
@DF-RHF iter 6: -302.67061792139663 -1.92872e+00 1.30183e-03 DIIS
@DF-RHF iter 7: -302.79889213968278 -1.28274e-01 6.42436e-04 DIIS
@DF-RHF iter 8: -302.82065300060941 -2.17609e-02 2.51926e-04 DIIS
@DF-RHF iter 9: -302.82463929043473 -3.98629e-03 1.11900e-04 DIIS
@DF-RHF iter 10: -302.82564853453033 -1.00924e-03 3.51604e-05 DIIS
@DF-RHF iter 11: -302.82578278893305 -1.34254e-04 8.67667e-06 DIIS
@DF-RHF iter 12: -302.82579973838818 -1.69495e-05 4.04323e-06 DIIS
@DF-RHF iter 13: -302.82580323668896 -3.49830e-06 1.93433e-06 DIIS
@DF-RHF iter 14: -302.82580431793900 -1.08125e-06 8.71755e-07 DIIS
@DF-RHF iter 15: -302.82580454163786 -2.23699e-07 3.87693e-07 DIIS
@DF-RHF iter 16: -302.82580459089394 -4.92561e-08 1.29039e-07 DIIS
@DF-RHF iter 17: -302.82580459466448 -3.77054e-09 4.38433e-08 DIIS
@DF-RHF iter 18: -302.82580459512388 -4.59409e-10 2.11591e-08 DIIS
@DF-RHF iter 19: -302.82580459521677 -9.28821e-11 9.98870e-09 DIIS
@DF-RHF iter 20: -302.82580459524394 -2.71712e-11 6.35218e-09 DIIS
@DF-RHF iter 21: -302.82580459525428 -1.03455e-11 2.68066e-09 DIIS
@DF-RHF iter 22: -302.82580459525565 -1.36424e-12 1.19748e-09 DIIS
@DF-RHF iter 23: -302.82580459525667 -1.02318e-12 3.77712e-10 DIIS
@DF-RHF iter 24: -302.82580459525678 -1.13687e-13 1.55033e-10 DIIS
@DF-RHF iter 25: -302.82580459525576 1.02318e-12 7.85778e-11 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -15.590536 2A -15.581718 3A -11.263136
4A -11.254350 5A -11.237063 6A -11.228203
7A -11.226587 8A -1.296406 9A -1.160043
10A -0.986572 11A -0.974980 12A -0.900481
13A -0.776069 14A -0.733774 15A -0.710408
16A -0.644669 17A -0.618770 18A -0.594409
19A -0.552535 20A -0.541347 21A -0.532289
22A -0.506819 23A -0.485751 24A -0.385361
25A -0.354098 26A -0.306231
Virtual:
27A 0.119129 28A 0.139237 29A 0.146975
30A 0.163963 31A 0.173160 32A 0.189963
33A 0.199165 34A 0.202018 35A 0.216410
36A 0.244325 37A 0.271282 38A 0.310533
39A 0.328588 40A 0.343545 41A 0.346347
42A 0.409081 43A 0.416253 44A 0.429176
45A 0.455443 46A 0.469614 47A 0.489027
48A 0.511170 49A 0.527604 50A 0.538872
51A 0.556760 52A 0.570579 53A 0.584589
54A 0.589214 55A 0.597598 56A 0.598918
57A 0.609237 58A 0.624733 59A 0.638718
60A 0.655107 61A 0.667885 62A 0.668763
63A 0.690939 64A 0.705077 65A 0.716652
66A 0.728120 67A 0.748590 68A 0.773582
69A 0.780981 70A 0.784979 71A 0.792863
72A 0.808294 73A 0.845348 74A 0.853969
75A 0.877258 76A 0.896555 77A 0.926261
78A 0.957141 79A 0.973391 80A 1.002527
81A 1.028885 82A 1.073605 83A 1.083467
84A 1.112255 85A 1.134590 86A 1.160810
87A 1.187550 88A 1.200900 89A 1.203206
90A 1.224447 91A 1.243740 92A 1.262146
93A 1.270557 94A 1.301929 95A 1.312418
96A 1.320425 97A 1.327159 98A 1.344719
99A 1.374187 100A 1.375147 101A 1.407110
102A 1.419497 103A 1.438186 104A 1.445533
105A 1.461576 106A 1.481106 107A 1.507076
108A 1.511529 109A 1.529814 110A 1.538012
111A 1.549875 112A 1.593511 113A 1.596288
114A 1.598662 115A 1.618819 116A 1.634867
117A 1.647287 118A 1.664494 119A 1.669989
120A 1.701450 121A 1.723267 122A 1.749773
123A 1.756783 124A 1.809940 125A 1.835476
126A 1.849447 127A 1.883427 128A 1.907287
129A 1.949334 130A 1.968622 131A 1.993982
132A 2.001964 133A 2.018697 134A 2.093892
135A 2.146223 136A 2.186387 137A 2.199883
138A 2.281313 139A 2.449665 140A 2.470733
141A 2.553690 142A 2.600647 143A 2.634069
144A 2.675738 145A 2.686889 146A 2.723043
147A 2.756467 148A 2.774418 149A 2.794429
150A 2.818434 151A 2.849392 152A 2.868960
153A 2.876889 154A 2.899569 155A 2.923571
156A 2.932658 157A 2.979438 158A 2.982702
159A 3.014276 160A 3.017848 161A 3.046137
162A 3.073694 163A 3.084959 164A 3.102389
165A 3.140145 166A 3.173267 167A 3.196138
168A 3.208194 169A 3.224740 170A 3.234120
171A 3.256627 172A 3.262418 173A 3.283433
174A 3.302232 175A 3.324559 176A 3.347714
177A 3.363225 178A 3.373954 179A 3.387456
180A 3.393920 181A 3.402680 182A 3.421618
183A 3.433412 184A 3.452054 185A 3.471869
186A 3.524613 187A 3.530981 188A 3.542985
189A 3.555800 190A 3.558677 191A 3.584637
192A 3.612547 193A 3.624947 194A 3.630729
195A 3.639388 196A 3.662274 197A 3.677044
198A 3.695837 199A 3.708274 200A 3.741244
201A 3.758942 202A 3.771912 203A 3.794941
204A 3.807058 205A 3.833180 206A 3.836885
207A 3.855419 208A 3.876257 209A 3.907482
210A 3.910884 211A 3.921882 212A 3.970790
213A 3.988509 214A 3.994989 215A 4.001822
216A 4.023869 217A 4.042531 218A 4.049809
219A 4.067081 220A 4.075792 221A 4.087759
222A 4.129854 223A 4.153328 224A 4.169402
225A 4.185327 226A 4.210999 227A 4.221602
228A 4.227949 229A 4.233916 230A 4.254667
231A 4.277437 232A 4.316401 233A 4.323721
234A 4.333440 235A 4.356117 236A 4.374174
237A 4.382981 238A 4.413447 239A 4.433266
240A 4.442802 241A 4.461659 242A 4.469378
243A 4.483948 244A 4.505241 245A 4.525587
246A 4.527818 247A 4.541857 248A 4.555535
249A 4.577730 250A 4.595143 251A 4.625559
252A 4.647100 253A 4.669782 254A 4.675037
255A 4.710327 256A 4.719066 257A 4.726487
258A 4.769931 259A 4.777228 260A 4.797126
261A 4.854329 262A 4.880204 263A 4.888874
264A 4.897626 265A 4.946711 266A 4.973154
267A 5.009924 268A 5.043710 269A 5.053264
270A 5.073890 271A 5.101760 272A 5.142393
273A 5.160764 274A 5.198348 275A 5.243582
276A 5.251154 277A 5.301567 278A 5.332634
279A 5.345624 280A 5.357069 281A 5.397175
282A 5.403664 283A 5.440308 284A 5.457400
285A 5.476092 286A 5.484390 287A 5.551828
288A 5.568356 289A 5.606051 290A 5.614550
291A 5.638387 292A 5.700072 293A 5.727504
294A 5.774907 295A 5.856791 296A 5.910767
297A 5.969091 298A 5.980808 299A 5.989437
300A 6.066733 301A 6.091524 302A 6.103334
303A 6.165034 304A 6.197365 305A 6.213964
306A 6.272228 307A 6.286178 308A 6.400082
309A 6.447106 310A 6.546535 311A 6.570532
312A 6.621921 313A 6.760259 314A 6.800592
315A 7.434394 316A 10.669909 317A 11.052422
318A 12.645599 319A 13.372102 320A 13.607950
321A 13.871986 322A 14.558458
Final Occupation by Irrep:
A
DOCC [ 26 ]
Energy converged.
@DF-RHF Final Energy: -302.82580459525576
=> Energetics <=
Nuclear Repulsion Energy = 304.0885410287334594
One-Electron Energy = -1012.9434780031640457
Two-Electron Energy = 406.0291323791749392
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -302.8258045952555904
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -0.4931 Y: -1.3066 Z: 1.2128
Electronic Dipole Moment: (a.u.)
X: 0.2989 Y: 0.6578 Z: -0.9840
Dipole Moment: (a.u.)
X: -0.1942 Y: -0.6488 Z: 0.2288 Total: 0.7148
Dipole Moment: (Debye)
X: -0.4936 Y: -1.6491 Z: 0.5816 Total: 1.8170
Saving occupied orbitals to File 180.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:34:44 2016
Module time:
user time = 26.77 seconds = 0.45 minutes
system time = 0.57 seconds = 0.01 minutes
total time = 27 seconds = 0.45 minutes
Total time:
user time = 1359.03 seconds = 22.65 minutes
system time = 37.77 seconds = 0.63 minutes
total time = 1396 seconds = 23.27 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// DFMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:34:44 2016
--------------------------------------------------------
DF-MP2
2nd-Order Density-Fitted Moller-Plesset Theory
RMP2 Wavefunction, 1 Threads
Rob Parrish, Justin Turney, Andy Simmonett,
Ed Hohenstein, and C. David Sherrill
--------------------------------------------------------
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 241
Number of basis function: 807
Number of Cartesian functions: 987
Spherical Harmonics?: true
Max angular momentum: 4
--------------------------------------------------------
NBF = 322, NAUX = 807
--------------------------------------------------------
CLASS FOCC OCC AOCC AVIR VIR FVIR
PAIRS 0 26 26 296 296 0
--------------------------------------------------------
------------------------------------------------------------
CPHF
Rob Parrish
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.360426225124 14.003074004780
N 0.633939054984 1.537854382812 0.103202102463 14.003074004780
H 0.554103516920 1.763887734521 1.095491830732 1.007825032070
C 0.978027285860 -0.473410776008 0.700440402832 12.000000000000
H 1.845030298357 -0.436695059569 1.344556455492 1.007825032070
C 0.957056096111 -1.037314948471 -0.570856805433 12.000000000000
H 1.836535932582 -1.321545724377 -1.127903608754 1.007825032070
C -0.340595098905 -0.984769445713 -1.060547930740 12.000000000000
H -0.651569204830 -1.239610637212 -2.063257021336 1.007825032070
C -1.166975984502 -0.377242439004 -0.092364753357 12.000000000000
H -2.243151098895 -0.330842039333 -0.169942347837 1.007825032070
C -0.441512717655 -0.497240218857 1.214900906636 12.000000000000
H -0.651135933322 -1.482399819880 1.643100630777 1.007825032070
H -0.701488770685 0.260325381563 1.949139846866 1.007825032070
Nuclear repulsion = 304.088541028733459
Reference energy = -302.825804595255761
==> Basis Set <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> CGRSolver (by Rob Parrish) <==
Number of roots = 1
Preconditioning = JACOBI
Convergence cutoff = 1E-06
Maximum iterations = 100
==> CPHFRHamiltonian (by Rob Parrish) <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
==> CPHF Iterations <==
=> Iterations <=
Iter Converged Remaining Residual
CGR 1 0 1 1.014E-01
CGR 2 0 1 2.490E-02
CGR 3 0 1 9.234E-03
CGR 4 0 1 3.335E-03
CGR 5 0 1 1.279E-03
CGR 6 0 1 6.098E-04
CGR 7 0 1 2.884E-04
CGR 8 0 1 1.174E-04
CGR 9 0 1 4.146E-05
CGR 10 0 1 1.322E-05
CGR 11 0 1 5.022E-06
CGR 12 0 1 1.592E-06
CGR 13 1 0 9.291E-07
CGRSolver converged.
==> DFCorrGrad: Density-Fitted Correlated Gradients <==
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
----------------------------------------------------------
==================> DF-MP2 Energies <===================
----------------------------------------------------------
Reference Energy = -302.8258045952557609 [H]
Singles Energy = -0.0000000000000001 [H]
Same-Spin Energy = -0.3430926954336702 [H]
Opposite-Spin Energy = -1.0438631731616281 [H]
Correlation Energy = -1.3869558685952985 [H]
Total Energy = -304.2127604638510547 [H]
----------------------------------------------------------
================> DF-SCS-MP2 Energies <=================
----------------------------------------------------------
SCS Same-Spin Scale = 0.3333333333333333 [-]
SCS Opposite-Spin Scale = 1.2000000000000000 [-]
SCS Same-Spin Energy = -0.1143642318112234 [H]
SCS Opposite-Spin Energy = -1.2526358077939537 [H]
SCS Correlation Energy = -1.3670000396051774 [H]
SCS Total Energy = -304.1928046348609200 [H]
----------------------------------------------------------
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.002737359143 0.003981515649 0.001697332634
2 0.012484184234 0.006083330790 0.001764686329
3 -0.013029679505 -0.000041492439 -0.005056433969
4 0.003455242315 0.002763380202 -0.001756949920
5 0.000580208707 -0.002840699062 -0.003097583942
6 0.002065757207 0.000179902082 0.001904911495
7 -0.005334740058 0.000574599720 0.000556583129
8 0.003173035633 -0.001036367202 -0.000603858484
9 0.005071025400 0.000727667916 0.003608344573
10 -0.001398010087 -0.000943745108 -0.002888820702
11 0.001964803750 -0.006748180272 -0.002092437512
12 -0.002553107512 0.000877942556 -0.001521316934
13 -0.000890331212 -0.002862169839 0.003139772861
14 -0.001751080150 -0.001354463222 0.002399326905
15 -0.001099949575 0.000638778229 0.001946443536
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:36:10 2016
Module time:
user time = 83.32 seconds = 1.39 minutes
system time = 2.56 seconds = 0.04 minutes
total time = 86 seconds = 1.43 minutes
Total time:
user time = 1442.35 seconds = 24.04 minutes
system time = 40.33 seconds = 0.67 minutes
total time = 1482 seconds = 24.70 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 13 of 79 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:36:10 2016
There are an even number of electrons - assuming singlet.
Specify the multiplicity with the MULTP option in the
input if this is incorrect
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 32000 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
H -0.514174993773 1.402416162758 -1.378236568856 1.007825032070
N -0.584094993773 1.449706162758 -0.360986568856 14.003074004780
N 0.633441231596 1.537747855216 0.103479066617 14.003074004780
H 0.554715134087 1.763688772440 1.095795951368 1.007825032070
C 0.978184922253 -0.473650289411 0.700487198998 12.000000000000
H 1.845215575797 -0.437175869639 1.344579772269 1.007825032070
C 0.957062204701 -1.037411714382 -0.570870800216 12.000000000000
H 1.836468316472 -1.321755288221 -1.127976448917 1.007825032070
C -0.340594128024 -0.984556779474 -1.060515071621 12.000000000000
H -0.651650271378 -1.239227288221 -2.063242075411 1.007825032070
C -1.166824476171 -0.376972279692 -0.092239493389 12.000000000000
H -2.242992891064 -0.330351078810 -0.169777927652 1.007825032070
C -0.441343492468 -0.497255726933 1.214990078778 12.000000000000
H -0.651147543880 -1.482420640556 1.643089042840 1.007825032070
H -0.701146809998 0.260281111526 1.949319831815 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.13381 B = 0.10384 C = 0.09551 [cm^-1]
Rotational constants: A = 4011.64564 B = 3112.93111 C = 2863.27231 [MHz]
Nuclear repulsion = 304.095478998414251
Charge = 0
Multiplicity = 1
Electrons = 52
Nalpha = 26
Nbeta = 26
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is CORE.
Energy threshold = 1.00e-10
Density threshold = 1.00e-10
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: CC-PVTZ
Number of shells: 118
Number of basis function: 322
Number of Cartesian functions: 365
Spherical Harmonics?: true
Max angular momentum: 3
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 322 322 0 0 0 0
-------------------------------------------------------
Total 322 322 26 26 26 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 22888
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set:
Number of shells: 255
Number of basis function: 793
Number of Cartesian functions: 952
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 9.5414372544E-05.
Using Symmetric Orthogonalization.
SCF Guess: Core (One-Electron) Hamiltonian.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 1: -236.09384969972655 -2.36094e+02 3.80226e-02
@DF-RHF iter 2: -224.01341141329010 1.20804e+01 2.25283e-02 DIIS
@DF-RHF iter 3: -262.56058316079543 -3.85472e+01 2.29948e-02 DIIS
@DF-RHF iter 4: -296.19142610532492 -3.36308e+01 1.05674e-02 DIIS
@DF-RHF iter 5: -300.76416160604276 -4.57274e+00 5.80323e-03 DIIS
@DF-RHF iter 6: -302.67626014459154 -1.91210e+00 1.27139e-03 DIIS
@DF-RHF iter 7: -302.80067146207432 -1.24411e-01 6.14685e-04 DIIS
@DF-RHF iter 8: -302.82085091803037 -2.01795e-02 2.45936e-04 DIIS
@DF-RHF iter 9: -302.82472967881381 -3.87876e-03 1.08419e-04 DIIS
@DF-RHF iter 10: -302.82567978358281 -9.50105e-04 3.53513e-05 DIIS
@DF-RHF iter 11: -302.82581273847200 -1.32955e-04 8.92194e-06 DIIS
@DF-RHF iter 12: -302.82583101191551 -1.82734e-05 4.16533e-06 DIIS
@DF-RHF iter 13: -302.82583493947584 -3.92756e-06 1.97449e-06 DIIS
@DF-RHF iter 14: -302.82583613767258 -1.19820e-06 8.01701e-07 DIIS
Raw
output-sapt4.dat
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver
Git: Rev {master} e4070d002474257
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)
Additional Contributions by
A. E. DePrince, M. Saitow, U. Bozkaya, A. Yu. Sokolov
-----------------------------------------------------------------------
Psi4 started on: Mon Feb 15 13:13:24 2016
Process ID: 141426
PSI4DATADIR: /dev/shm/ward/PSI/4.0b6-20160201/intel-2016a-mt-Python-2.7.11/psi4public-e4070d0024742579a445e084da9dde078310094d/lib
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
#! SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction
#! energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI
#! for SAPT. This example uses frozen core as well as MP2 natural orbital
#! approximations.
memory 500 mb
molecule formamide_dimer {
0 1
C -2.018649 0.052883 0.000000
O -1.452200 1.143634 0.000000
N -1.407770 -1.142484 0.000000
H -1.964596 -1.977036 0.000000
H -0.387244 -1.207782 0.000000
H -3.117061 -0.013701 0.000000
--
0 1
C 2.018649 -0.052883 0.000000
O 1.452200 -1.143634 0.000000
N 1.407770 1.142484 0.000000
H 1.964596 1.977036 0.000000
H 0.387244 1.207782 0.000000
H 3.117061 0.013701 0.000000
units angstrom
}
set globals {
basis aug-cc-pvdz
df_basis_sapt aug-cc-pvdz-ri
df_basis_scf aug-cc-pvdz-jkfit
guess sad
scf_type df
puream true
print 1
basis_guess true
}
set sapt {
freeze_core true
nat_orbs_t3 true
}
energy('sapt2+(3)')
Eelst = psi4.get_variable("SAPT ELST ENERGY")
Eexch = psi4.get_variable("SAPT EXCH ENERGY")
Eind = psi4.get_variable("SAPT IND ENERGY")
Edisp = psi4.get_variable("SAPT DISP ENERGY")
ESAPT0 = psi4.get_variable("SAPT SAPT0 ENERGY")
ESAPT2 = psi4.get_variable("SAPT SAPT2 ENERGY")
ESAPT2p = psi4.get_variable("SAPT SAPT2+ ENERGY")
ESAPT2pp3 = psi4.get_variable("SAPT SAPT2+(3) ENERGY")
Eref = [ -0.040757702991, #TEST
0.046258791045, #TEST
-0.018035667760, #TEST
-0.011824632354, #TEST
-0.029474943370, #TEST
-0.022874936113, #TEST
-0.024614353195, #TEST
-0.024359212060 ] #TEST
compare_values(Eref[0], Eelst, 6, "SAPT Elst") #TEST
compare_values(Eref[1], Eexch, 6, "SAPT Exch") #TEST
compare_values(Eref[2], Eind, 6, "SAPT Ind") #TEST
compare_values(Eref[3], Edisp, 6, "SAPT Disp") #TEST
compare_values(Eref[4], ESAPT0, 6, "SAPT0 total") #TEST
compare_values(Eref[5], ESAPT2, 6, "SAPT2 total") #TEST
compare_values(Eref[6], ESAPT2p, 6, "SAPT2+ total") #TEST
compare_values(Eref[7], ESAPT2pp3, 6, "SAPT2+(3) total") #TEST
--------------------------------------------------------------------------
Memory set to 500.000 MiB by Python script.
SAPT does not make use of molecular symmetry, further calculations in C1 point group.
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Dimer HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Guess SCF, 3-21G Basis //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:24 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 230.794855208649125
Charge = 0
Multiplicity = 1
Electrons = 48
Nalpha = 24
Nbeta = 24
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Number of shells: 42
Number of basis function: 66
Number of Cartesian functions: 66
Spherical Harmonics?: true
Max angular momentum: 1
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 66 66 0 0 0 0
-------------------------------------------------------
Total 66 66 24 24 24 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.6013788413E-02.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -338.35539992749909 -3.38355e+02 6.71203e-02
@DF-RHF iter 1: -335.81298948411211 2.54241e+00 7.80282e-03
@DF-RHF iter 2: -335.94472759274845 -1.31738e-01 5.73539e-03 DIIS
@DF-RHF iter 3: -335.99487489480839 -5.01473e-02 1.05356e-03 DIIS
@DF-RHF iter 4: -336.00231315786016 -7.43826e-03 5.71999e-04 DIIS
@DF-RHF iter 5: -336.00394840565139 -1.63525e-03 2.22700e-04 DIIS
@DF-RHF iter 6: -336.00429248870046 -3.44083e-04 6.35980e-05 DIIS
@DF-RHF iter 7: -336.00431513280193 -2.26441e-05 1.98321e-05 DIIS
@DF-RHF iter 8: -336.00431809655061 -2.96375e-06 4.96464e-06 DIIS
@DF-RHF iter 9: -336.00431828072772 -1.84177e-07 9.68279e-07 DIIS
@DF-RHF iter 10: -336.00431828914316 -8.41544e-09 3.06836e-07 DIIS
@DF-RHF iter 11: -336.00431829028867 -1.14551e-09 8.62545e-08 DIIS
@DF-RHF iter 12: -336.00431829038325 -9.45874e-11 1.75699e-08 DIIS
@DF-RHF iter 13: -336.00431829038610 -2.84217e-12 3.65557e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.428886 2A -20.428868 3A -15.491942
4A -15.491940 5A -11.304397 6A -11.304379
7A -1.390262 8A -1.386002 9A -1.206408
10A -1.201041 11A -0.847400 12A -0.822375
13A -0.742077 14A -0.732628 15A -0.693340
16A -0.629014 17A -0.600556 18A -0.572840
19A -0.568752 20A -0.563182 21A -0.437340
22A -0.410554 23A -0.400633 24A -0.393101
Virtual:
25A 0.204769 26A 0.208834 27A 0.270222
28A 0.274955 29A 0.314792 30A 0.335700
31A 0.411554 32A 0.449475 33A 0.528985
34A 0.591093 35A 0.598711 36A 0.632696
37A 0.950231 38A 0.956840 39A 0.970320
40A 1.030685 41A 1.048919 42A 1.090254
43A 1.134210 44A 1.142257 45A 1.192738
46A 1.208170 47A 1.410236 48A 1.412793
49A 1.454915 50A 1.498312 51A 1.519533
52A 1.529407 53A 1.644367 54A 1.646595
55A 1.900502 56A 1.905303 57A 1.915297
58A 1.948733 59A 1.978716 60A 2.022351
61A 2.181577 62A 2.324325 63A 2.807470
64A 2.854879 65A 3.539127 66A 3.584764
Final Occupation by Irrep:
A
DOCC [ 24 ]
Energy converged.
@DF-RHF Final Energy: -336.00431829038610
=> Energetics <=
Nuclear Repulsion Energy = 230.7948552086491247
One-Electron Energy = -917.5025170740696012
Two-Electron Energy = 350.7033435750342960
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -336.0043182903862089
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0000 Y: -0.0000 Z: 0.0000
Dipole Moment: (a.u.)
X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
Dipole Moment: (Debye)
X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
Saving occupied orbitals to File 180.
Saving SAPT 2-DIMER file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:25 2016
Module time:
user time = 1.28 seconds = 0.02 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 1.28 seconds = 0.02 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// RHF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:25 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C2h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 230.794855208649125
Charge = 0
Multiplicity = 1
Electrons = 48
Nalpha = 24
Nbeta = 24
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: AUG-CC-PVDZ
Number of shells: 84
Number of basis function: 192
Number of Cartesian functions: 204
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 192 192 0 0 0 0
-------------------------------------------------------
Total 192 192 24 24 24 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: SAVE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.2826255566E-04.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Computing basis set projection from 3-21G to AUG-CC-PVDZ.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
A
DOCC [ 24 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -337.67958359646923 -3.37680e+02 4.97410e-03
@DF-RHF iter 1: -337.93068669390516 -2.51103e-01 6.73501e-04
@DF-RHF iter 2: -337.94214753483266 -1.14608e-02 2.43494e-04 DIIS
@DF-RHF iter 3: -337.94331945967042 -1.17192e-03 6.52004e-05 DIIS
@DF-RHF iter 4: -337.94350430552504 -1.84846e-04 2.19914e-05 DIIS
@DF-RHF iter 5: -337.94351884660148 -1.45411e-05 9.83092e-06 DIIS
@DF-RHF iter 6: -337.94352362608061 -4.77948e-06 3.58596e-06 DIIS
@DF-RHF iter 7: -337.94352436798624 -7.41906e-07 1.09656e-06 DIIS
@DF-RHF iter 8: -337.94352445275285 -8.47666e-08 4.52687e-07 DIIS
@DF-RHF iter 9: -337.94352446154767 -8.79481e-09 1.01924e-07 DIIS
@DF-RHF iter 10: -337.94352446201356 -4.65889e-10 1.95054e-08 DIIS
@DF-RHF iter 11: -337.94352446203050 -1.69393e-11 5.13790e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.541774 2A -20.541774 3A -15.588954
4A -15.588954 5A -11.367759 6A -11.367759
7A -1.391204 8A -1.386484 9A -1.219789
10A -1.213735 11A -0.861516 12A -0.836089
13A -0.751170 14A -0.741337 15A -0.707118
16A -0.646119 17A -0.619519 18A -0.595174
19A -0.574910 20A -0.566774 21A -0.455072
22A -0.429106 23A -0.421143 24A -0.410549
Virtual:
25A 0.033370 26A 0.036378 27A 0.052656
28A 0.059263 29A 0.074313 30A 0.092234
31A 0.102095 32A 0.103425 33A 0.117565
34A 0.126818 35A 0.151236 36A 0.156279
37A 0.163152 38A 0.166087 39A 0.174594
40A 0.181975 41A 0.189439 42A 0.193907
43A 0.196816 44A 0.224141 45A 0.231763
46A 0.250183 47A 0.273581 48A 0.280658
49A 0.282050 50A 0.310587 51A 0.320945
52A 0.325073 53A 0.325272 54A 0.341441
55A 0.344289 56A 0.354904 57A 0.370713
58A 0.371455 59A 0.390529 60A 0.395964
61A 0.409900 62A 0.431180 63A 0.435204
64A 0.436380 65A 0.454780 66A 0.467196
67A 0.493018 68A 0.510905 69A 0.514326
70A 0.516580 71A 0.538148 72A 0.540807
73A 0.545449 74A 0.565092 75A 0.587047
76A 0.612174 77A 0.639381 78A 0.642792
79A 0.644801 80A 0.674319 81A 0.676839
82A 0.690228 83A 0.690790 84A 0.706407
85A 0.709292 86A 0.710294 87A 0.712370
88A 0.749337 89A 0.769911 90A 0.772326
91A 0.798246 92A 0.813383 93A 0.813993
94A 0.837908 95A 0.843955 96A 0.848530
97A 0.944014 98A 0.977950 99A 0.990378
100A 0.997410 101A 0.999219 102A 1.004223
103A 1.010779 104A 1.030161 105A 1.052860
106A 1.067059 107A 1.082607 108A 1.118569
109A 1.149605 110A 1.227618 111A 1.230481
112A 1.251244 113A 1.253770 114A 1.301132
115A 1.308530 116A 1.330042 117A 1.340736
118A 1.418217 119A 1.452148 120A 1.452970
121A 1.475687 122A 1.487232 123A 1.531554
124A 1.573963 125A 1.576693 126A 1.599833
127A 1.621213 128A 1.644216 129A 1.686441
130A 1.715147 131A 1.723700 132A 1.738521
133A 1.738806 134A 1.775678 135A 1.919099
136A 1.919658 137A 1.926037 138A 1.927135
139A 1.987434 140A 1.999408 141A 2.014466
142A 2.044831 143A 2.047963 144A 2.070720
145A 2.092928 146A 2.106715 147A 2.133720
148A 2.135674 149A 2.237662 150A 2.267766
151A 2.317512 152A 2.331231 153A 2.334926
154A 2.339940 155A 2.380304 156A 2.406725
157A 2.408747 158A 2.436171 159A 2.458588
160A 2.517642 161A 2.581415 162A 2.592238
163A 2.662232 164A 2.741006 165A 2.790519
166A 2.799008 167A 2.832083 168A 2.839522
169A 2.856689 170A 2.864332 171A 2.958438
172A 3.036981 173A 3.048376 174A 3.102530
175A 3.170481 176A 3.202118 177A 3.386112
178A 3.413961 179A 3.516966 180A 3.556957
181A 3.720255 182A 3.720435 183A 3.770553
184A 3.783303 185A 3.820264 186A 3.820287
187A 3.941134 188A 3.954988 189A 4.134911
190A 4.144252 191A 4.276380 192A 4.284669
Final Occupation by Irrep:
A
DOCC [ 24 ]
Energy converged.
@DF-RHF Final Energy: -337.94352446203050
=> Energetics <=
Nuclear Repulsion Energy = 230.7948552086491247
One-Electron Energy = -919.8292002827307670
Two-Electron Energy = 351.0908206120515160
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -337.9435244620301546
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000
Dipole Moment: (a.u.)
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Dipole Moment: (Debye)
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Saving occupied orbitals to File 180.
Saving SAPT 2-DIMER file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:31 2016
Module time:
user time = 5.41 seconds = 0.09 minutes
system time = 0.12 seconds = 0.00 minutes
total time = 6 seconds = 0.10 minutes
Total time:
user time = 6.69 seconds = 0.11 minutes
system time = 0.18 seconds = 0.00 minutes
total time = 7 seconds = 0.12 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer A HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Guess SCF, 3-21G Basis //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:31 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C(Gh) 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O(Gh) 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N(Gh) 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H(Gh) 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H(Gh) 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H(Gh) 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 71.072863747537426
Charge = 0
Multiplicity = 1
Electrons = 24
Nalpha = 12
Nbeta = 12
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Number of shells: 42
Number of basis function: 66
Number of Cartesian functions: 66
Spherical Harmonics?: true
Max angular momentum: 1
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 66 66 0 0 0 0
-------------------------------------------------------
Total 66 66 12 12 12 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.6013788413E-02.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -169.13566662899882 -1.69136e+02 4.73037e-02
@DF-RHF iter 1: -167.87832191723226 1.25734e+00 5.93466e-03
@DF-RHF iter 2: -167.94812783331378 -6.98059e-02 4.97742e-03 DIIS
@DF-RHF iter 3: -167.98492464541255 -3.67968e-02 7.92375e-04 DIIS
@DF-RHF iter 4: -167.98931797899183 -4.39333e-03 4.30952e-04 DIIS
@DF-RHF iter 5: -167.99038618377995 -1.06820e-03 1.76235e-04 DIIS
@DF-RHF iter 6: -167.99059718344620 -2.11000e-04 4.20689e-05 DIIS
@DF-RHF iter 7: -167.99060647356629 -9.29012e-06 1.20601e-05 DIIS
@DF-RHF iter 8: -167.99060745441056 -9.80844e-07 3.49370e-06 DIIS
@DF-RHF iter 9: -167.99060756412462 -1.09714e-07 1.11564e-06 DIIS
@DF-RHF iter 10: -167.99060757965555 -1.55309e-08 4.24339e-07 DIIS
@DF-RHF iter 11: -167.99060758228092 -2.62537e-09 7.30484e-08 DIIS
@DF-RHF iter 12: -167.99060758233054 -4.96243e-11 1.38547e-08 DIIS
@DF-RHF iter 13: -167.99060758233185 -1.30740e-12 5.43283e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.429555 2A -15.515568 3A -11.305235
4A -1.384289 5A -1.218457 6A -0.844499
7A -0.749686 8A -0.667648 9A -0.584197
10A -0.569414 11A -0.420391 12A -0.404416
Virtual:
13A 0.170931 14A 0.206129 15A 0.248275
16A 0.267632 17A 0.303155 18A 0.340992
19A 0.411365 20A 0.474039 21A 0.488926
22A 0.524812 23A 0.584382 24A 0.598382
25A 0.754062 26A 0.804273 27A 0.835880
28A 0.923679 29A 0.951073 30A 1.012081
31A 1.051649 32A 1.053024 33A 1.094420
34A 1.149288 35A 1.172959 36A 1.255227
37A 1.317818 38A 1.332378 39A 1.390898
40A 1.479778 41A 1.518285 42A 1.662215
43A 1.919284 44A 1.944400 45A 2.004344
46A 2.169561 47A 2.258527 48A 2.378021
49A 2.469640 50A 2.777749 51A 2.859130
52A 3.194591 53A 3.452955 54A 3.540751
55A 3.610697 56A 3.826254 57A 4.681906
58A 4.792544 59A 5.154289 60A 5.315951
61A 6.512845 62A 6.661309 63A 6.865763
64A 18.159011 65A 25.385098 66A 33.883093
Final Occupation by Irrep:
A
DOCC [ 12 ]
Energy converged.
@DF-RHF Final Energy: -167.99060758233185
=> Energetics <=
Nuclear Repulsion Energy = 71.0728637475374256
One-Electron Energy = -369.9402300908961934
Two-Electron Energy = 130.8767587610269061
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -167.9906075823318474
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -73.7991 Y: -3.2684 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 73.3231 Y: 1.5760 Z: 0.0000
Dipole Moment: (a.u.)
X: -0.4760 Y: -1.6923 Z: 0.0000 Total: 1.7580
Dipole Moment: (Debye)
X: -1.2099 Y: -4.3015 Z: 0.0000 Total: 4.4684
Saving occupied orbitals to File 180.
Saving SAPT 2-MONOMER_A file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:32 2016
Module time:
user time = 1.18 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 7.88 seconds = 0.13 minutes
system time = 0.19 seconds = 0.00 minutes
total time = 8 seconds = 0.13 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// RHF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:32 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C(Gh) 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O(Gh) 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N(Gh) 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H(Gh) 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H(Gh) 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H(Gh) 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 71.072863747537426
Charge = 0
Multiplicity = 1
Electrons = 24
Nalpha = 12
Nbeta = 12
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: AUG-CC-PVDZ
Number of shells: 84
Number of basis function: 192
Number of Cartesian functions: 204
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 192 192 0 0 0 0
-------------------------------------------------------
Total 192 192 12 12 12 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: LOAD
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.2826255566E-04.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Computing basis set projection from 3-21G to AUG-CC-PVDZ.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
A
DOCC [ 12 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -168.82837451195473 -1.68828e+02 3.53895e-03
@DF-RHF iter 1: -168.95570540848928 -1.27331e-01 4.74548e-04
@DF-RHF iter 2: -168.96148335576225 -5.77795e-03 1.69066e-04 DIIS
@DF-RHF iter 3: -168.96206313785007 -5.79782e-04 4.49991e-05 DIIS
@DF-RHF iter 4: -168.96215773501336 -9.45972e-05 1.46678e-05 DIIS
@DF-RHF iter 5: -168.96216596945607 -8.23444e-06 6.97803e-06 DIIS
@DF-RHF iter 6: -168.96216811677908 -2.14732e-06 2.88504e-06 DIIS
@DF-RHF iter 7: -168.96216851654356 -3.99764e-07 8.69392e-07 DIIS
@DF-RHF iter 8: -168.96216856377197 -4.72284e-08 3.55574e-07 DIIS
@DF-RHF iter 9: -168.96216856892698 -5.15502e-09 7.72657e-08 DIIS
@DF-RHF iter 10: -168.96216856924235 -3.15367e-10 1.37268e-08 DIIS
@DF-RHF iter 11: -168.96216856925105 -8.69704e-12 2.85904e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.537530 2A -15.610408 3A -11.366742
4A -1.380585 5A -1.229483 6A -0.855727
7A -0.756437 8A -0.678091 9A -0.603488
10A -0.571154 11A -0.434193 12A -0.420853
Virtual:
13A 0.023542 14A 0.034452 15A 0.047886
16A 0.065597 17A 0.066640 18A 0.084863
19A 0.101042 20A 0.101941 21A 0.104935
22A 0.114267 23A 0.128067 24A 0.154943
25A 0.160193 26A 0.161840 27A 0.163058
28A 0.172233 29A 0.180128 30A 0.190355
31A 0.211001 32A 0.212475 33A 0.232033
34A 0.232686 35A 0.242883 36A 0.262687
37A 0.272307 38A 0.301142 39A 0.308488
40A 0.312846 41A 0.327298 42A 0.345155
43A 0.357544 44A 0.358654 45A 0.371424
46A 0.375934 47A 0.407787 48A 0.414693
49A 0.434806 50A 0.442522 51A 0.451305
52A 0.459294 53A 0.464510 54A 0.480419
55A 0.493245 56A 0.504062 57A 0.513546
58A 0.520703 59A 0.530313 60A 0.545334
61A 0.574856 62A 0.577535 63A 0.595719
64A 0.606250 65A 0.629000 66A 0.637634
67A 0.639984 68A 0.652752 69A 0.660049
70A 0.675597 71A 0.690026 72A 0.698033
73A 0.719114 74A 0.741721 75A 0.748821
76A 0.764928 77A 0.797825 78A 0.806071
79A 0.816552 80A 0.822246 81A 0.844181
82A 0.853356 83A 0.895477 84A 0.907802
85A 0.973408 86A 0.976531 87A 0.992885
88A 1.016797 89A 1.025049 90A 1.034437
91A 1.045545 92A 1.071476 93A 1.085673
94A 1.124441 95A 1.144994 96A 1.157306
97A 1.203584 98A 1.224683 99A 1.232402
100A 1.244089 101A 1.272059 102A 1.280494
103A 1.348811 104A 1.354114 105A 1.365536
106A 1.397618 107A 1.402959 108A 1.404933
109A 1.463054 110A 1.468187 111A 1.487504
112A 1.502359 113A 1.538825 114A 1.584236
115A 1.592351 116A 1.634584 117A 1.657667
118A 1.696290 119A 1.725711 120A 1.752674
121A 1.763272 122A 1.915846 123A 1.927612
124A 2.001449 125A 2.025506 126A 2.048378
127A 2.078450 128A 2.094990 129A 2.098937
130A 2.208636 131A 2.245336 132A 2.264444
133A 2.286114 134A 2.316326 135A 2.338836
136A 2.380539 137A 2.381421 138A 2.401115
139A 2.440703 140A 2.467992 141A 2.476820
142A 2.538241 143A 2.551032 144A 2.599463
145A 2.626634 146A 2.716658 147A 2.777489
148A 2.800587 149A 2.801000 150A 2.847803
151A 2.848312 152A 2.938496 153A 3.004063
154A 3.040831 155A 3.106843 156A 3.165840
157A 3.202733 158A 3.241464 159A 3.244692
160A 3.402094 161A 3.466864 162A 3.500069
163A 3.542990 164A 3.660164 165A 3.683583
166A 3.732921 167A 3.781352 168A 3.787195
169A 3.789552 170A 3.838489 171A 3.972569
172A 4.142034 173A 4.240972 174A 4.339858
175A 4.477826 176A 4.585078 177A 4.601525
178A 4.697576 179A 4.952595 180A 5.020108
181A 5.047933 182A 5.191146 183A 5.309144
184A 5.844228 185A 5.932237 186A 6.099632
187A 6.263650 188A 6.386397 189A 7.029458
190A 18.610889 191A 25.495545 192A 33.512362
Final Occupation by Irrep:
A
DOCC [ 12 ]
Energy converged.
@DF-RHF Final Energy: -168.96216856925105
=> Energetics <=
Nuclear Repulsion Energy = 71.0728637475374256
One-Electron Energy = -371.1806824769913078
Two-Electron Energy = 131.1456501602026492
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -168.9621685692512187
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: -73.7991 Y: -3.2684 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: 73.4278 Y: 1.5452 Z: -0.0000
Dipole Moment: (a.u.)
X: -0.3712 Y: -1.7232 Z: -0.0000 Total: 1.7627
Dipole Moment: (Debye)
X: -0.9436 Y: -4.3799 Z: -0.0000 Total: 4.4804
Saving occupied orbitals to File 180.
Saving SAPT 2-MONOMER_A file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:36 2016
Module time:
user time = 3.20 seconds = 0.05 minutes
system time = 0.07 seconds = 0.00 minutes
total time = 4 seconds = 0.07 minutes
Total time:
user time = 11.08 seconds = 0.18 minutes
system time = 0.26 seconds = 0.00 minutes
total time = 12 seconds = 0.20 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Monomer B HF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Guess SCF, 3-21G Basis //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:36 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C(Gh) -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O(Gh) -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N(Gh) -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H(Gh) -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H(Gh) -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H(Gh) -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 71.072863747537426
Charge = 0
Multiplicity = 1
Electrons = 24
Nalpha = 12
Nbeta = 12
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 3-21G
Number of shells: 42
Number of basis function: 66
Number of Cartesian functions: 66
Spherical Harmonics?: true
Max angular momentum: 1
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 66 66 0 0 0 0
-------------------------------------------------------
Total 66 66 12 12 12 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.6013788413E-02.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -169.13566662895664 -1.69136e+02 4.73037e-02
@DF-RHF iter 1: -167.87832191718638 1.25734e+00 5.93466e-03
@DF-RHF iter 2: -167.94812783326830 -6.98059e-02 4.97742e-03 DIIS
@DF-RHF iter 3: -167.98492464536793 -3.67968e-02 7.92375e-04 DIIS
@DF-RHF iter 4: -167.98931797894744 -4.39333e-03 4.30952e-04 DIIS
@DF-RHF iter 5: -167.99038618373521 -1.06820e-03 1.76235e-04 DIIS
@DF-RHF iter 6: -167.99059718340169 -2.11000e-04 4.20689e-05 DIIS
@DF-RHF iter 7: -167.99060647352167 -9.29012e-06 1.20601e-05 DIIS
@DF-RHF iter 8: -167.99060745436594 -9.80844e-07 3.49370e-06 DIIS
@DF-RHF iter 9: -167.99060756408011 -1.09714e-07 1.11564e-06 DIIS
@DF-RHF iter 10: -167.99060757961075 -1.55306e-08 4.24339e-07 DIIS
@DF-RHF iter 11: -167.99060758223629 -2.62554e-09 7.30484e-08 DIIS
@DF-RHF iter 12: -167.99060758228609 -4.97948e-11 1.38547e-08 DIIS
@DF-RHF iter 13: -167.99060758228711 -1.02318e-12 5.43283e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.429555 2A -15.515568 3A -11.305235
4A -1.384289 5A -1.218457 6A -0.844499
7A -0.749686 8A -0.667648 9A -0.584197
10A -0.569414 11A -0.420391 12A -0.404416
Virtual:
13A 0.170931 14A 0.206129 15A 0.248275
16A 0.267632 17A 0.303155 18A 0.340992
19A 0.411365 20A 0.474039 21A 0.488926
22A 0.524812 23A 0.584382 24A 0.598382
25A 0.754062 26A 0.804273 27A 0.835880
28A 0.923679 29A 0.951073 30A 1.012081
31A 1.051649 32A 1.053024 33A 1.094420
34A 1.149288 35A 1.172959 36A 1.255227
37A 1.317818 38A 1.332378 39A 1.390898
40A 1.479778 41A 1.518285 42A 1.662215
43A 1.919284 44A 1.944400 45A 2.004344
46A 2.169561 47A 2.258527 48A 2.378021
49A 2.469640 50A 2.777749 51A 2.859130
52A 3.194591 53A 3.452955 54A 3.540751
55A 3.610697 56A 3.826254 57A 4.681906
58A 4.792544 59A 5.154289 60A 5.315951
61A 6.512845 62A 6.661309 63A 6.865763
64A 18.159011 65A 25.385098 66A 33.883093
Final Occupation by Irrep:
A
DOCC [ 12 ]
Energy converged.
@DF-RHF Final Energy: -167.99060758228711
=> Energetics <=
Nuclear Repulsion Energy = 71.0728637475374256
One-Electron Energy = -369.9402300908604957
Two-Electron Energy = 130.8767587610359726
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -167.9906075822870832
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 73.7991 Y: 3.2684 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -73.3231 Y: -1.5760 Z: -0.0000
Dipole Moment: (a.u.)
X: 0.4760 Y: 1.6923 Z: -0.0000 Total: 1.7580
Dipole Moment: (Debye)
X: 1.2099 Y: 4.3015 Z: -0.0000 Total: 4.4684
Saving occupied orbitals to File 180.
Saving SAPT 2-MONOMER_B file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:37 2016
Module time:
user time = 1.18 seconds = 0.02 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 12.26 seconds = 0.20 minutes
system time = 0.27 seconds = 0.00 minutes
total time = 13 seconds = 0.22 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// RHF //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:37 2016
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, and Andy Simmonett
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C(Gh) -2.018649000000 0.052883000000 0.000000000000 12.000000000000
O(Gh) -1.452200000000 1.143634000000 0.000000000000 15.994914619560
N(Gh) -1.407770000000 -1.142484000000 0.000000000000 14.003074004780
H(Gh) -1.964596000000 -1.977036000000 0.000000000000 1.007825032070
H(Gh) -0.387244000000 -1.207782000000 0.000000000000 1.007825032070
H(Gh) -3.117061000000 -0.013701000000 0.000000000000 1.007825032070
C 2.018649000000 -0.052883000000 0.000000000000 12.000000000000
O 1.452200000000 -1.143634000000 0.000000000000 15.994914619560
N 1.407770000000 1.142484000000 0.000000000000 14.003074004780
H 1.964596000000 1.977036000000 0.000000000000 1.007825032070
H 0.387244000000 1.207782000000 0.000000000000 1.007825032070
H 3.117061000000 0.013701000000 0.000000000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.18886 B = 0.06785 C = 0.04992 [cm^-1]
Rotational constants: A = 5661.79641 B = 2034.12108 C = 1496.47907 [MHz]
Nuclear repulsion = 71.072863747537426
Charge = 0
Multiplicity = 1
Electrons = 24
Nalpha = 12
Nbeta = 12
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is READ.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: AUG-CC-PVDZ
Number of shells: 84
Number of basis function: 192
Number of Cartesian functions: 204
Spherical Harmonics?: true
Max angular momentum: 2
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 192 192 0 0 0 0
-------------------------------------------------------
Total 192 192 12 12 12 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory (MB): 357
Algorithm: Core
Integral Cache: LOAD
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: AUG-CC-PVDZ-JKFIT
Number of shells: 240
Number of basis function: 708
Number of Cartesian functions: 816
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 2.2826255566E-04.
Using Symmetric Orthogonalization.
SCF Guess: Reading in previously saved MOs, projecting if necessary.
Computing basis set projection from 3-21G to AUG-CC-PVDZ.
Recomputing DOCC and SOCC from number of alpha and beta electrons from previous calculation.
A
DOCC [ 12 ]
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -168.82837451190505 -1.68828e+02 3.53895e-03
@DF-RHF iter 1: -168.95570540844017 -1.27331e-01 4.74548e-04
@DF-RHF iter 2: -168.96148335571343 -5.77795e-03 1.69066e-04 DIIS
@DF-RHF iter 3: -168.96206313780078 -5.79782e-04 4.49991e-05 DIIS
@DF-RHF iter 4: -168.96215773496414 -9.45972e-05 1.46678e-05 DIIS
@DF-RHF iter 5: -168.96216596940712 -8.23444e-06 6.97803e-06 DIIS
@DF-RHF iter 6: -168.96216811673031 -2.14732e-06 2.88504e-06 DIIS
@DF-RHF iter 7: -168.96216851649478 -3.99764e-07 8.69392e-07 DIIS
@DF-RHF iter 8: -168.96216856372286 -4.72281e-08 3.55574e-07 DIIS
@DF-RHF iter 9: -168.96216856887793 -5.15507e-09 7.72657e-08 DIIS
@DF-RHF iter 10: -168.96216856919312 -3.15197e-10 1.37268e-08 DIIS
@DF-RHF iter 11: -168.96216856920199 -8.86757e-12 2.85904e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -20.537530 2A -15.610408 3A -11.366742
4A -1.380585 5A -1.229483 6A -0.855727
7A -0.756437 8A -0.678091 9A -0.603488
10A -0.571154 11A -0.434193 12A -0.420853
Virtual:
13A 0.023542 14A 0.034452 15A 0.047886
16A 0.065597 17A 0.066640 18A 0.084863
19A 0.101042 20A 0.101941 21A 0.104935
22A 0.114267 23A 0.128067 24A 0.154943
25A 0.160193 26A 0.161840 27A 0.163058
28A 0.172233 29A 0.180128 30A 0.190355
31A 0.211001 32A 0.212475 33A 0.232033
34A 0.232686 35A 0.242883 36A 0.262687
37A 0.272307 38A 0.301142 39A 0.308488
40A 0.312846 41A 0.327298 42A 0.345155
43A 0.357544 44A 0.358654 45A 0.371424
46A 0.375934 47A 0.407787 48A 0.414693
49A 0.434806 50A 0.442522 51A 0.451305
52A 0.459294 53A 0.464510 54A 0.480419
55A 0.493245 56A 0.504062 57A 0.513546
58A 0.520703 59A 0.530313 60A 0.545334
61A 0.574856 62A 0.577535 63A 0.595719
64A 0.606250 65A 0.629000 66A 0.637634
67A 0.639984 68A 0.652752 69A 0.660049
70A 0.675597 71A 0.690026 72A 0.698033
73A 0.719114 74A 0.741721 75A 0.748821
76A 0.764928 77A 0.797825 78A 0.806071
79A 0.816552 80A 0.822246 81A 0.844181
82A 0.853356 83A 0.895477 84A 0.907802
85A 0.973408 86A 0.976531 87A 0.992885
88A 1.016797 89A 1.025049 90A 1.034437
91A 1.045545 92A 1.071476 93A 1.085673
94A 1.124441 95A 1.144994 96A 1.157306
97A 1.203584 98A 1.224683 99A 1.232402
100A 1.244089 101A 1.272059 102A 1.280494
103A 1.348811 104A 1.354114 105A 1.365536
106A 1.397618 107A 1.402959 108A 1.404933
109A 1.463054 110A 1.468187 111A 1.487504
112A 1.502359 113A 1.538825 114A 1.584236
115A 1.592351 116A 1.634584 117A 1.657667
118A 1.696290 119A 1.725711 120A 1.752674
121A 1.763272 122A 1.915846 123A 1.927612
124A 2.001449 125A 2.025506 126A 2.048378
127A 2.078450 128A 2.094990 129A 2.098937
130A 2.208636 131A 2.245336 132A 2.264444
133A 2.286114 134A 2.316326 135A 2.338836
136A 2.380539 137A 2.381421 138A 2.401115
139A 2.440703 140A 2.467992 141A 2.476820
142A 2.538241 143A 2.551032 144A 2.599463
145A 2.626634 146A 2.716658 147A 2.777489
148A 2.800587 149A 2.801000 150A 2.847803
151A 2.848312 152A 2.938496 153A 3.004063
154A 3.040831 155A 3.106843 156A 3.165840
157A 3.202733 158A 3.241464 159A 3.244692
160A 3.402094 161A 3.466864 162A 3.500069
163A 3.542990 164A 3.660164 165A 3.683583
166A 3.732921 167A 3.781352 168A 3.787195
169A 3.789552 170A 3.838489 171A 3.972569
172A 4.142034 173A 4.240972 174A 4.339858
175A 4.477826 176A 4.585078 177A 4.601525
178A 4.697576 179A 4.952595 180A 5.020108
181A 5.047933 182A 5.191146 183A 5.309144
184A 5.844228 185A 5.932237 186A 6.099632
187A 6.263650 188A 6.386397 189A 7.029458
190A 18.610889 191A 25.495545 192A 33.512362
Final Occupation by Irrep:
A
DOCC [ 12 ]
Energy converged.
@DF-RHF Final Energy: -168.96216856920199
=> Energetics <=
Nuclear Repulsion Energy = 71.0728637475374256
One-Electron Energy = -371.1806824769726063
Two-Electron Energy = 131.1456501602331173
DFT Exchange-Correlation Energy = 0.0000000000000000
Empirical Dispersion Energy = 0.0000000000000000
PCM Polarization Energy = 0.0000000000000000
EFP Energy = 0.0000000000000000
Total Energy = -168.9621685692020492
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
==> Properties <==
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 73.7991 Y: 3.2684 Z: 0.0000
Electronic Dipole Moment: (a.u.)
X: -73.4278 Y: -1.5452 Z: 0.0000
Dipole Moment: (a.u.)
X: 0.3712 Y: 1.7232 Z: 0.0000 Total: 1.7627
Dipole Moment: (Debye)
X: 0.9436 Y: 4.3799 Z: 0.0000 Total: 4.4804
Saving occupied orbitals to File 180.
Saving SAPT 2-MONOMER_B file.
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:13:40 2016
Module time:
user time = 3.31 seconds = 0.06 minutes
system time = 0.06 seconds = 0.00 minutes
total time = 3 seconds = 0.05 minutes
Total time:
user time = 15.57 seconds = 0.26 minutes
system time = 0.33 seconds = 0.01 minutes
total time = 16 seconds = 0.27 minutes
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// SAPT2+(3) //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
*** tstart() called on node2715.swalot.os
*** at Mon Feb 15 13:13:40 2016
SAPT2+(3)
Ed Hohenstein
6 June 2009
Orbital Information
--------------------------
NSO = 192
NMO = 192
NRI = 570
NOCC A = 12
NOCC B = 12
FOCC A = 3
FOCC B = 3
NVIR A = 180
NVIR B = 180
Estimated memory usage: 259.7 MB
Natural Orbital Cutoff: 1.000E-06
Disp(T3) Truncation: Yes
CCD (vv|vv) Truncation: Yes
MBPT T2 Truncation: Yes
Monomer A: 90 virtual orbitals dropped
Monomer B: 90 virtual orbitals dropped
Elst10,r = -0.041961246701 H
Exch10 (S^2) = 0.038756906432 H
Exch10 = 0.039267019974 H
Ind20,r (A<-B) = -0.009670148444 H
Ind20,r (B<-A) = -0.009670148444 H
Ind20,r = -0.019340296888 H
Exch-Ind20,r (A<-B) = 0.004942706488 H
Exch-Ind20,r (B<-A) = 0.004942706488 H
Exch-Ind20,r = 0.009885412976 H
Disp20 = -0.012712147846 H
Disp20 (NO) = -0.011562488779 H
Exch-Disp20 = 0.002424527907 H
Elst12,r = 0.001150807314 H
Exch11 = -0.000201604720 H
Exch12 = 0.007191216090 H
Ind22 = -0.003153586023 H
Disp21 = 0.001064260525 H
Disp22 (SDQ) = -0.000604519406 H
(i = 1 of 9) 4 seconds
(i = 2 of 9) 7 seconds
(i = 3 of 9) 11 seconds
(i = 4 of 9) 14 seconds
(i = 5 of 9) 18 seconds
(i = 6 of 9) 21 seconds
(i = 7 of 9) 25 seconds
(i = 8 of 9) 28 seconds
(i = 9 of 9) 32 seconds
Disp220 (T) = -0.000999783969 H
(i = 1 of 9) 3 seconds
(i = 2 of 9) 7 seconds
(i = 3 of 9) 10 seconds
(i = 4 of 9) 14 seconds
(i = 5 of 9) 17 seconds
(i = 6 of 9) 21 seconds
(i = 7 of 9) 24 seconds
(i = 8 of 9) 28 seconds
(i = 9 of 9) 31 seconds
Disp202 (T) = -0.000999783969 H
Disp22 (T) = -0.001999567937 H
Est. Disp220 (T) = -0.001099192559 H
Est. Disp202 (T) = -0.001099192559 H
Est. Disp22 (T) = -0.002198385117 H
Elst13,r = 0.000049818788 H
Disp30 = 0.000202404667 H
SAPT Results ==> NO EXCHANGE SCALING APPLIED <==
--------------------------------------------------------------------------
Electrostatics -40.76062060 mH -25.57767665 kcal mol^-1
Elst10,r -41.96124670 mH -26.33108094 kcal mol^-1
Elst12,r 1.15080731 mH 0.72214252 kcal mol^-1
Elst13,r 0.04981879 mH 0.03126176 kcal mol^-1
Exchange 46.25663134 mH 29.02647561 kcal mol^-1
Exch10 39.26701997 mH 24.64042807 kcal mol^-1
Exch10(S^2) 38.75690643 mH 24.32032698 kcal mol^-1
Exch11(S^2) -0.20160472 mH -0.12650888 kcal mol^-1
Exch12(S^2) 7.19121609 mH 4.51255641 kcal mol^-1
Induction -18.03478930 mH -11.31700162 kcal mol^-1
Ind20,r -19.34029689 mH -12.13622003 kcal mol^-1
Ind22 -3.15358602 mH -1.97890519 kcal mol^-1
Exch-Ind20,r 9.88541298 mH 6.20319055 kcal mol^-1
Exch-Ind22 1.61189357 mH 1.01147853 kcal mol^-1
delta HF,r (2) -7.03821294 mH -4.41654548 kcal mol^-1
Dispersion -11.82385927 mH -7.41958402 kcal mol^-1
Disp20 -12.71214785 mH -7.97699354 kcal mol^-1
Disp30 0.20240467 mH 0.12701085 kcal mol^-1
Disp21 1.06426052 mH 0.66783359 kcal mol^-1
Disp22 (SDQ) -0.60451941 mH -0.37934167 kcal mol^-1
Disp22 (T) -1.99956794 mH -1.25474788 kcal mol^-1
Est. Disp22 (T) -2.19838512 mH -1.37950755 kcal mol^-1
Exch-Disp20 2.42452791 mH 1.52141429 kcal mol^-1
Total HF -19.18732358 mH -12.04022782 kcal mol^-1
Total SAPT0 -29.47494352 mH -18.49580707 kcal mol^-1
Total SAPT2 -22.87621729 mH -14.35504367 kcal mol^-1
Total SAPT2+ -24.61486128 mH -15.44605930 kcal mol^-1
Total SAPT2+(3) -24.36263783 mH -15.28778668 kcal mol^-1
--------------------------------------------------------------------------
SAPT Results ==> ALL S2 TERMS SCALED (see Manual) <==
Scaling factor: 1.013162
--------------------------------------------------------------------------
Electrostatics -40.76062060 mH -25.57767665 kcal mol^-1
Elst10,r -41.96124670 mH -26.33108094 kcal mol^-1
Elst12,r 1.15080731 mH 0.72214252 kcal mol^-1
Elst13,r 0.04981879 mH 0.03126176 kcal mol^-1
Exchange scal. 46.34862773 mH 29.08420421 kcal mol^-1
Exch10 39.26701997 mH 24.64042807 kcal mol^-1
Exch10(S^2) 38.75690643 mH 24.32032698 kcal mol^-1
Exch11(S^2) scal. -0.20425822 mH -0.12817397 kcal mol^-1
Exch12(S^2) scal. 7.28586597 mH 4.57195011 kcal mol^-1
Induction scal. -18.01357376 mH -11.30368867 kcal mol^-1
Ind20,r -19.34029689 mH -12.13622003 kcal mol^-1
Ind22 -3.15358602 mH -1.97890519 kcal mol^-1
Exch-Ind20,r scal. 10.01552354 mH 6.28483617 kcal mol^-1
Exch-Ind22 scal. 1.63310911 mH 1.02479148 kcal mol^-1
delta HF,r (2) scal. -7.16832350 mH -4.49819110 kcal mol^-1
Dispersion scal. -11.79194794 mH -7.39955936 kcal mol^-1
Disp20 -12.71214785 mH -7.97699354 kcal mol^-1
Disp30 0.20240467 mH 0.12701085 kcal mol^-1
Disp21 1.06426052 mH 0.66783359 kcal mol^-1
Disp22 (SDQ) -0.60451941 mH -0.37934167 kcal mol^-1
Disp22 (T) -1.99956794 mH -1.25474788 kcal mol^-1
Est. Disp22 (T) -2.19838512 mH -1.37950755 kcal mol^-1
Exch-Disp20 scal. 2.45643924 mH 1.54143896 kcal mol^-1
Total HF -19.18732358 mH -12.04022782 kcal mol^-1
Total SAPT0 scal. -29.44303218 mH -18.47578240 kcal mol^-1
Total sSAPT0 -28.98245222 mH -18.18676410 kcal mol^-1
Total SAPT2 scal. -22.73109402 mH -14.26397745 kcal mol^-1
Total SAPT2+ scal. -24.46973802 mH -15.35499307 kcal mol^-1
Total SAPT2+(3) scal. -24.21751457 mH -15.19672046 kcal mol^-1
--------------------------------------------------------------------------
*** tstop() called on node2715.swalot.os at Mon Feb 15 13:15:37 2016
Module time:
user time = 110.33 seconds = 1.84 minutes
system time = 5.28 seconds = 0.09 minutes
total time = 117 seconds = 1.95 minutes
Total time:
user time = 125.91 seconds = 2.10 minutes
system time = 5.61 seconds = 0.09 minutes
total time = 133 seconds = 2.22 minutes
PsiException: SAPT Elst: computed value (-0.0407606) does not match (-0.0407577) to 6 decimal places.
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