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Created August 7, 2017 22:57
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Psi4RunDifferences
Raw
FirstRun.out
This file has been truncated, but you can view the full file.
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2a1.dev375
Git: Rev {keep-records} 6de7c17
R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
J. Chem. Theory Comput. in press (2017).
(doi: 10.1021/acs.jctc.7b00174)
-----------------------------------------------------------------------
Psi4 started on: Sunday, 06 August 2017 03:56PM
Process ID: 59377
PSIDATADIR: /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4
Memory: 500.0 MiB
Threads: 2
==> Input File <==
--------------------------------------------------------------------------
# 6-31g* is not suported on Br -> use 6-311g*
optMethod = 'hf'
optBasis = '6-311g*'
finalMethod = 'mp2'
finalBasis = 'aug-cc-pv[dt]z'
import time
t1 = time.time()
def saveFile(name, string):
f=open(name,'w')
f.write(string)
f.close()
molecule rec0000004 {
0 1
C 19.421000 44.630001 30.513000
C 20.502001 45.252998 29.702999
C 20.663000 43.862999 30.209999
C 20.482000 42.773998 29.070999
O 19.398001 42.680000 28.385000
N 21.586000 41.832001 28.763000
C 21.386000 40.847000 27.728001
C 21.709999 39.511002 28.292000
C 22.889999 41.744999 29.422001
C 23.785999 40.590000 29.018999
N 23.125000 39.403999 28.490000
C 23.771999 38.130001 28.141001
O 23.066000 37.231998 27.705999
C 25.247999 37.744999 28.232000
C 25.604000 36.754002 29.219000
C 26.160000 38.056000 27.202999
F 25.826000 38.933998 26.233000
C 27.476999 37.537998 27.212999
C 27.827999 36.626999 28.232000
C 26.872999 36.250999 29.233000
C 27.319000 35.233002 30.304001
C 26.165001 34.379002 30.886000
C 25.993999 32.953999 30.659000
C 26.878000 32.198002 29.760000
C 26.622999 30.834999 29.514999
C 25.556999 30.184000 30.177000
C 24.684000 30.896999 31.062000
C 24.934000 32.291000 31.320000
C 24.100000 33.037998 32.240002
O 23.179001 32.527000 32.881001
N 24.285999 34.365002 32.410000
N 25.365000 34.993999 31.766001
H 19.228201 44.982498 31.537001
H 18.470200 44.347698 30.037300
H 20.350000 45.431900 28.628300
H 21.107901 46.066700 30.128099
H 21.385500 43.652599 31.012400
H 20.338499 40.866001 27.392900
H 22.047501 41.062199 26.875900
H 21.194799 39.385601 29.255800
H 21.377701 38.728401 27.594000
H 23.433201 42.677299 29.208401
H 22.710800 41.664700 30.504299
H 24.478100 40.958302 28.247400
H 24.357100 40.284901 29.908300
H 24.874201 36.414001 29.938900
H 28.194201 37.832001 26.460899
H 28.823799 36.209801 28.257999
H 28.055599 34.554100 29.849501
H 27.790400 35.785400 31.130301
H 27.719000 32.685699 29.289700
H 27.242300 30.286501 28.820801
H 25.397400 29.128599 30.012600
H 23.849600 30.395100 31.529200
H 23.663401 34.893398 32.987202
no_com
no_reorient
}
memory 8 Gb
set basis $optBasis
set opt_coordinates cartesian
set optking dynamic_level 1
optE, optWfn = optimize(optMethod, return_wfn=True)
t2 = time.time()
set basis $finalBasis
finalE = energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=finalBasis, crol_schemme=corl_xtpl_helgaker_2)
t3 = time.time()
saveFile('psi4.wall.time.log', 'OptTime = %d\nSPTime = %d\nTotalTime = %d\n' %(t2-t1,t3-t2,t3-t1))
saveFile('psi4.optimized.geometry.log', optWfn.molecule().save_string_xyz_file())
saveFile('psi4.optimized.energy.log', str(optE))
saveFile('psi4.opt.energy.type.log', optMethod+'/'+optBasis)
saveFile('psi4.final.energy.log', str(finalE))
saveFile('psi4.final.energy.type.log', finalMethod+'/'+finalBasis)
--------------------------------------------------------------------------
Memory set to 7.451 GiB by Python driver.
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 15:56:02 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.421000000000 44.630001000000 30.513000000000 12.000000000000
C 20.502001000000 45.252998000000 29.702999000000 12.000000000000
C 20.663000000000 43.862999000000 30.209999000000 12.000000000000
C 20.482000000000 42.773998000000 29.070999000000 12.000000000000
O 19.398001000000 42.680000000000 28.385000000000 15.994914619560
N 21.586000000000 41.832001000000 28.763000000000 14.003074004780
C 21.386000000000 40.847000000000 27.728001000000 12.000000000000
C 21.709999000000 39.511002000000 28.292000000000 12.000000000000
C 22.889999000000 41.744999000000 29.422001000000 12.000000000000
C 23.785999000000 40.590000000000 29.018999000000 12.000000000000
N 23.125000000000 39.403999000000 28.490000000000 14.003074004780
C 23.771999000000 38.130001000000 28.141001000000 12.000000000000
O 23.066000000000 37.231998000000 27.705999000000 15.994914619560
C 25.247999000000 37.744999000000 28.232000000000 12.000000000000
C 25.604000000000 36.754002000000 29.219000000000 12.000000000000
C 26.160000000000 38.056000000000 27.202999000000 12.000000000000
F 25.826000000000 38.933998000000 26.233000000000 18.998403224000
C 27.476999000000 37.537998000000 27.212999000000 12.000000000000
C 27.827999000000 36.626999000000 28.232000000000 12.000000000000
C 26.872999000000 36.250999000000 29.233000000000 12.000000000000
C 27.319000000000 35.233002000000 30.304001000000 12.000000000000
C 26.165001000000 34.379002000000 30.886000000000 12.000000000000
C 25.993999000000 32.953999000000 30.659000000000 12.000000000000
C 26.878000000000 32.198002000000 29.760000000000 12.000000000000
C 26.622999000000 30.834999000000 29.514999000000 12.000000000000
C 25.556999000000 30.184000000000 30.177000000000 12.000000000000
C 24.684000000000 30.896999000000 31.062000000000 12.000000000000
C 24.934000000000 32.291000000000 31.320000000000 12.000000000000
C 24.100000000000 33.037998000000 32.240002000000 12.000000000000
O 23.179001000000 32.527000000000 32.881001000000 15.994914619560
N 24.285999000000 34.365002000000 32.410000000000 14.003074004780
N 25.365000000000 34.993999000000 31.766001000000 14.003074004780
H 19.228201000000 44.982498000000 31.537001000000 1.007825032070
H 18.470200000000 44.347698000000 30.037300000000 1.007825032070
H 20.350000000000 45.431900000000 28.628300000000 1.007825032070
H 21.107901000000 46.066700000000 30.128099000000 1.007825032070
H 21.385500000000 43.652599000000 31.012400000000 1.007825032070
H 20.338499000000 40.866001000000 27.392900000000 1.007825032070
H 22.047501000000 41.062199000000 26.875900000000 1.007825032070
H 21.194799000000 39.385601000000 29.255800000000 1.007825032070
H 21.377701000000 38.728401000000 27.594000000000 1.007825032070
H 23.433201000000 42.677299000000 29.208401000000 1.007825032070
H 22.710800000000 41.664700000000 30.504299000000 1.007825032070
H 24.478100000000 40.958302000000 28.247400000000 1.007825032070
H 24.357100000000 40.284901000000 29.908300000000 1.007825032070
H 24.874201000000 36.414001000000 29.938900000000 1.007825032070
H 28.194201000000 37.832001000000 26.460899000000 1.007825032070
H 28.823799000000 36.209801000000 28.257999000000 1.007825032070
H 28.055599000000 34.554100000000 29.849501000000 1.007825032070
H 27.790400000000 35.785400000000 31.130301000000 1.007825032070
H 27.719000000000 32.685699000000 29.289700000000 1.007825032070
H 27.242300000000 30.286501000000 28.820801000000 1.007825032070
H 25.397400000000 29.128599000000 30.012600000000 1.007825032070
H 23.849600000000 30.395100000000 31.529200000000 1.007825032070
H 23.663401000000 34.893398000000 32.987202000000 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00171 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 51.11605 B = 0.40764 C = 0.40549 [MHz]
Nuclear repulsion = 2949.647254076596255
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.5663147576E-04.
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: -1478.22947684221617 -1.47823e+03 2.29383e-02
@DF-RHF iter 1: -1463.07207386965752 1.51574e+01 2.84358e-03
@DF-RHF iter 2: -1463.77870952038415 -7.06636e-01 2.14461e-03 DIIS
@DF-RHF iter 3: -1464.15958813356633 -3.80879e-01 5.55029e-04 DIIS
@DF-RHF iter 4: -1464.20868146668363 -4.90933e-02 1.71891e-04 DIIS
@DF-RHF iter 5: -1464.21396446966651 -5.28300e-03 6.63922e-05 DIIS
@DF-RHF iter 6: -1464.21495248819610 -9.88019e-04 2.48630e-05 DIIS
@DF-RHF iter 7: -1464.21511354696554 -1.61059e-04 1.03782e-05 DIIS
@DF-RHF iter 8: -1464.21513594241560 -2.23955e-05 3.19345e-06 DIIS
@DF-RHF iter 9: -1464.21513962692438 -3.68451e-06 1.69026e-06 DIIS
@DF-RHF iter 10: -1464.21514064020403 -1.01328e-06 7.54489e-07 DIIS
@DF-RHF iter 11: -1464.21514093935343 -2.99149e-07 3.09168e-07 DIIS
@DF-RHF iter 12: -1464.21514099271121 -5.33578e-08 1.37435e-07 DIIS
@DF-RHF iter 13: -1464.21514100241666 -9.70545e-09 6.52174e-08 DIIS
@DF-RHF iter 14: -1464.21514100463219 -2.21553e-09 3.01529e-08 DIIS
@DF-RHF iter 15: -1464.21514100508557 -4.53383e-10 1.47057e-08 DIIS
@DF-RHF iter 16: -1464.21514100519221 -1.06638e-10 6.33296e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.319849 2A -20.528254 3A -20.520813
4A -20.504500 5A -15.641307 6A -15.630484
7A -15.581687 8A -15.581355 9A -11.381598
10A -11.377191 11A -11.357988 12A -11.355318
13A -11.320684 14A -11.292455 15A -11.285470
16A -11.283679 17A -11.283441 18A -11.278112
19A -11.277210 20A -11.276418 21A -11.275644
22A -11.274824 23A -11.271747 24A -11.269772
25A -11.269146 26A -11.268570 27A -11.268280
28A -11.262367 29A -11.248508 30A -11.247439
31A -11.245403 32A -11.238721 33A -1.638848
34A -1.395366 35A -1.390774 36A -1.341574
37A -1.318053 38A -1.263749 39A -1.203378
40A -1.184324 41A -1.173248 42A -1.163886
43A -1.141757 44A -1.067688 45A -1.064866
46A -1.054791 47A -1.047603 48A -1.036935
49A -0.977831 50A -0.970808 51A -0.906935
52A -0.903955 53A -0.892258 54A -0.887594
55A -0.872409 56A -0.848451 57A -0.831423
58A -0.821019 59A -0.805861 60A -0.778275
61A -0.770652 62A -0.757177 63A -0.753203
64A -0.728581 65A -0.719298 66A -0.711022
67A -0.707815 68A -0.705130 69A -0.689327
70A -0.683252 71A -0.673535 72A -0.659607
73A -0.655115 74A -0.647931 75A -0.638285
76A -0.636921 77A -0.634388 78A -0.628603
79A -0.622350 80A -0.619562 81A -0.616221
82A -0.606408 83A -0.604627 84A -0.593629
85A -0.591867 86A -0.574938 87A -0.556074
88A -0.550094 89A -0.547473 90A -0.544633
91A -0.535987 92A -0.528500 93A -0.526419
94A -0.523743 95A -0.522515 96A -0.514264
97A -0.510641 98A -0.503087 99A -0.500567
100A -0.495729 101A -0.493825 102A -0.472713
103A -0.445561 104A -0.439153 105A -0.435265
106A -0.417285 107A -0.415769 108A -0.397568
109A -0.370671 110A -0.359596 111A -0.356295
112A -0.349879 113A -0.344691 114A -0.323852
Virtual:
115A 0.053505 116A 0.072847 117A 0.090449
118A 0.115460 119A 0.133276 120A 0.134720
121A 0.142829 122A 0.152661 123A 0.156491
124A 0.159432 125A 0.166865 126A 0.171255
127A 0.174233 128A 0.185712 129A 0.187074
130A 0.191997 131A 0.199440 132A 0.201210
133A 0.204051 134A 0.212125 135A 0.216424
136A 0.217024 137A 0.224853 138A 0.232609
139A 0.232785 140A 0.236766 141A 0.252065
142A 0.269190 143A 0.276265 144A 0.279194
145A 0.280570 146A 0.289075 147A 0.298048
148A 0.303052 149A 0.314682 150A 0.327724
151A 0.335233 152A 0.339586 153A 0.341286
154A 0.351499 155A 0.359797 156A 0.368414
157A 0.375202 158A 0.378221 159A 0.381745
160A 0.389114 161A 0.397314 162A 0.398593
163A 0.405584 164A 0.408458 165A 0.419189
166A 0.424672 167A 0.429318 168A 0.436928
169A 0.444686 170A 0.446560 171A 0.450481
172A 0.459048 173A 0.466986 174A 0.470100
175A 0.478490 176A 0.494286 177A 0.502213
178A 0.508271 179A 0.513583 180A 0.519898
181A 0.524310 182A 0.530445 183A 0.534482
184A 0.536904 185A 0.537516 186A 0.546785
187A 0.557298 188A 0.558998 189A 0.560340
190A 0.566056 191A 0.567598 192A 0.573763
193A 0.583951 194A 0.587949 195A 0.592539
196A 0.594647 197A 0.599345 198A 0.604339
199A 0.608698 200A 0.610230 201A 0.616139
202A 0.617466 203A 0.628648 204A 0.629311
205A 0.631953 206A 0.640554 207A 0.643954
208A 0.647623 209A 0.652465 210A 0.660538
211A 0.668411 212A 0.671538 213A 0.673571
214A 0.675290 215A 0.684237 216A 0.688059
217A 0.693963 218A 0.702498 219A 0.708968
220A 0.716711 221A 0.720260 222A 0.720799
223A 0.727918 224A 0.737893 225A 0.739993
226A 0.745748 227A 0.746825 228A 0.749660
229A 0.753377 230A 0.762551 231A 0.767688
232A 0.773306 233A 0.776140 234A 0.778438
235A 0.783391 236A 0.785326 237A 0.795944
238A 0.799792 239A 0.802216 240A 0.803755
241A 0.807612 242A 0.809349 243A 0.811111
244A 0.813712 245A 0.818064 246A 0.819256
247A 0.821593 248A 0.825568 249A 0.829288
250A 0.833573 251A 0.838644 252A 0.839789
253A 0.844947 254A 0.848862 255A 0.854001
256A 0.860411 257A 0.862214 258A 0.870719
259A 0.871780 260A 0.884876 261A 0.887789
262A 0.892549 263A 0.902809 264A 0.905563
265A 0.910720 266A 0.912769 267A 0.920184
268A 0.924106 269A 0.930159 270A 0.932047
271A 0.943586 272A 0.946892 273A 0.954604
274A 0.969538 275A 0.977500 276A 0.982780
277A 0.994900 278A 1.000658 279A 1.014228
280A 1.015963 281A 1.022860 282A 1.026890
283A 1.030678 284A 1.033128 285A 1.050234
286A 1.056749 287A 1.064161 288A 1.070916
289A 1.082829 290A 1.089485 291A 1.096028
292A 1.109684 293A 1.120651 294A 1.134379
295A 1.136563 296A 1.148027 297A 1.155480
298A 1.166542 299A 1.169521 300A 1.176965
301A 1.184867 302A 1.188116 303A 1.198094
304A 1.201777 305A 1.206668 306A 1.209073
307A 1.218430 308A 1.224555 309A 1.239271
310A 1.244176 311A 1.261003 312A 1.263795
313A 1.274495 314A 1.285726 315A 1.293042
316A 1.303399 317A 1.305449 318A 1.319967
319A 1.322403 320A 1.333242 321A 1.342063
322A 1.348572 323A 1.358020 324A 1.373713
325A 1.396767 326A 1.401786 327A 1.405091
328A 1.414265 329A 1.422183 330A 1.438486
331A 1.442876 332A 1.451956 333A 1.453587
334A 1.467954 335A 1.482147 336A 1.495595
337A 1.509024 338A 1.510316 339A 1.525056
340A 1.534290 341A 1.549167 342A 1.555367
343A 1.559444 344A 1.563819 345A 1.581720
346A 1.586910 347A 1.600828 348A 1.619057
349A 1.624638 350A 1.653459 351A 1.668713
352A 1.672430 353A 1.676587 354A 1.687658
355A 1.698068 356A 1.701320 357A 1.709364
358A 1.713133 359A 1.721852 360A 1.729606
361A 1.733272 362A 1.745424 363A 1.749654
364A 1.754658 365A 1.763061 366A 1.768822
367A 1.787736 368A 1.797217 369A 1.808655
370A 1.814916 371A 1.823818 372A 1.835327
373A 1.839172 374A 1.850040 375A 1.855263
376A 1.858020 377A 1.859120 378A 1.869513
379A 1.879288 380A 1.901925 381A 1.903842
382A 1.913341 383A 1.923119 384A 1.928780
385A 1.939850 386A 1.947722 387A 1.951657
388A 1.957983 389A 1.972148 390A 1.976120
391A 1.980395 392A 1.984117 393A 1.993308
394A 2.005762 395A 2.010034 396A 2.024737
397A 2.028007 398A 2.045331 399A 2.054949
400A 2.060031 401A 2.066410 402A 2.072165
403A 2.080812 404A 2.092135 405A 2.097094
406A 2.098776 407A 2.104757 408A 2.112204
409A 2.120137 410A 2.131985 411A 2.147758
412A 2.155546 413A 2.163784 414A 2.170201
415A 2.178960 416A 2.183369 417A 2.196984
418A 2.203787 419A 2.209634 420A 2.215982
421A 2.226548 422A 2.233568 423A 2.243151
424A 2.244528 425A 2.255481 426A 2.279534
427A 2.283746 428A 2.303322 429A 2.311985
430A 2.318989 431A 2.330623 432A 2.338254
433A 2.379959 434A 2.387586 435A 2.398196
436A 2.424747 437A 2.442858 438A 2.457463
439A 2.481617 440A 2.498171 441A 2.517087
442A 2.527694 443A 2.543093 444A 2.546252
445A 2.550891 446A 2.552045 447A 2.562880
448A 2.569212 449A 2.578103 450A 2.591965
451A 2.594971 452A 2.599874 453A 2.605774
454A 2.612090 455A 2.619568 456A 2.624223
457A 2.638641 458A 2.648305 459A 2.674008
460A 2.676908 461A 2.687045 462A 2.691625
463A 2.701998 464A 2.707525 465A 2.720805
466A 2.768830 467A 2.779201 468A 2.789967
469A 2.797262 470A 2.812686 471A 2.837257
472A 2.857647 473A 2.871195 474A 2.874782
475A 2.890201 476A 2.905764 477A 2.911793
478A 2.927158 479A 2.936339 480A 2.941642
481A 2.945155 482A 2.952144 483A 2.961859
484A 2.979837 485A 2.981977 486A 2.998743
487A 3.006567 488A 3.018612 489A 3.030015
490A 3.035762 491A 3.056884 492A 3.062770
493A 3.075780 494A 3.082540 495A 3.113919
496A 3.122334 497A 3.141555 498A 3.144450
499A 3.156242 500A 3.178826 501A 3.180640
502A 3.194132 503A 3.198896 504A 3.205218
505A 3.233732 506A 3.239149 507A 3.256188
508A 3.272348 509A 3.279664 510A 3.297656
511A 3.305754 512A 3.314931 513A 3.330890
514A 3.339193 515A 3.345714 516A 3.384594
517A 3.408546 518A 3.411435 519A 3.417510
520A 3.426563 521A 3.445937 522A 3.453445
523A 3.473932 524A 3.485666 525A 3.517239
526A 3.520685 527A 3.541519 528A 3.546353
529A 3.549961 530A 3.569354 531A 3.613714
532A 3.630649 533A 3.637783 534A 3.639657
535A 3.650042 536A 3.653700 537A 3.656165
538A 3.659896 539A 3.670029 540A 3.678084
541A 3.680424 542A 3.686924 543A 3.696566
544A 3.699953 545A 3.708592 546A 3.722118
547A 3.739005 548A 3.744967 549A 3.750022
550A 3.769283 551A 3.791430 552A 3.807434
553A 3.819195 554A 3.830294 555A 3.845358
556A 3.877445 557A 3.894724 558A 3.903215
559A 3.926198 560A 3.941013 561A 3.950030
562A 3.971792 563A 4.004000 564A 4.031209
565A 4.037082 566A 4.053057 567A 4.106436
568A 4.138235 569A 4.145830 570A 4.190156
571A 4.213871 572A 4.222775 573A 4.245336
574A 4.246502 575A 4.275555 576A 4.289510
577A 4.310453 578A 4.326593 579A 4.340488
580A 4.361357 581A 4.382533 582A 4.419373
583A 4.424964 584A 4.456727 585A 4.474166
586A 4.512679 587A 4.541923 588A 4.593446
589A 4.602961 590A 4.628720 591A 4.735246
592A 4.880225 593A 5.045190 594A 5.132171
595A 5.160313 596A 5.185985 597A 5.203762
598A 5.286641 599A 5.310979 600A 5.428909
601A 5.479670 602A 5.493295 603A 5.497385
604A 5.614770 605A 5.626250 606A 5.654752
607A 5.897782 608A 6.123105 609A 6.180148
610A 6.272563 611A 6.740536 612A 6.890353
613A 7.158118 614A 24.375864 615A 24.414633
616A 24.560953 617A 24.636382 618A 24.733870
619A 24.792460 620A 24.806931 621A 24.815767
622A 24.828412 623A 24.857483 624A 24.886477
625A 24.893761 626A 24.922249 627A 24.942362
628A 24.956318 629A 24.963285 630A 24.995195
631A 25.021157 632A 25.030675 633A 25.086343
634A 25.111864 635A 25.137643 636A 25.163455
637A 25.257003 638A 36.888604 639A 36.925629
640A 36.930018 641A 36.931466 642A 51.654561
643A 51.700062 644A 51.725765 645A 68.752316
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.21514100519221
=> Energetics <=
Nuclear Repulsion Energy = 2949.6472540765962549
One-Electron Energy = -7864.8984287608218438
Two-Electron Energy = 3451.0360336790336078
Total Energy = -1464.2151410051919811
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10356.7147 Y: 16150.1936 Z: 12700.1071
Electronic Dipole Moment: (a.u.)
X: -10353.3495 Y: -16149.8535 Z: -12699.5850
Dipole Moment: (a.u.)
X: 3.3652 Y: 0.3400 Z: 0.5221 Total: 3.4224
Dipole Moment: (Debye)
X: 8.5535 Y: 0.8643 Z: 1.3269 Total: 8.6989
*** tstop() called on rescomp1066 at Sun Aug 6 16:05:04 2017
Module time:
user time = 1298.02 seconds = 21.63 minutes
system time = 18.95 seconds = 0.32 minutes
total time = 542 seconds = 9.03 minutes
Total time:
user time = 1298.02 seconds = 21.63 minutes
system time = 18.95 seconds = 0.32 minutes
total time = 542 seconds = 9.03 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:05:04 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.421000000000 44.630001000000 30.513000000000 12.000000000000
C 20.502001000000 45.252998000000 29.702999000000 12.000000000000
C 20.663000000000 43.862999000000 30.209999000000 12.000000000000
C 20.482000000000 42.773998000000 29.070999000000 12.000000000000
O 19.398001000000 42.680000000000 28.385000000000 15.994914619560
N 21.586000000000 41.832001000000 28.763000000000 14.003074004780
C 21.386000000000 40.847000000000 27.728001000000 12.000000000000
C 21.709999000000 39.511002000000 28.292000000000 12.000000000000
C 22.889999000000 41.744999000000 29.422001000000 12.000000000000
C 23.785999000000 40.590000000000 29.018999000000 12.000000000000
N 23.125000000000 39.403999000000 28.490000000000 14.003074004780
C 23.771999000000 38.130001000000 28.141001000000 12.000000000000
O 23.066000000000 37.231998000000 27.705999000000 15.994914619560
C 25.247999000000 37.744999000000 28.232000000000 12.000000000000
C 25.604000000000 36.754002000000 29.219000000000 12.000000000000
C 26.160000000000 38.056000000000 27.202999000000 12.000000000000
F 25.826000000000 38.933998000000 26.233000000000 18.998403224000
C 27.476999000000 37.537998000000 27.212999000000 12.000000000000
C 27.827999000000 36.626999000000 28.232000000000 12.000000000000
C 26.872999000000 36.250999000000 29.233000000000 12.000000000000
C 27.319000000000 35.233002000000 30.304001000000 12.000000000000
C 26.165001000000 34.379002000000 30.886000000000 12.000000000000
C 25.993999000000 32.953999000000 30.659000000000 12.000000000000
C 26.878000000000 32.198002000000 29.760000000000 12.000000000000
C 26.622999000000 30.834999000000 29.514999000000 12.000000000000
C 25.556999000000 30.184000000000 30.177000000000 12.000000000000
C 24.684000000000 30.896999000000 31.062000000000 12.000000000000
C 24.934000000000 32.291000000000 31.320000000000 12.000000000000
C 24.100000000000 33.037998000000 32.240002000000 12.000000000000
O 23.179001000000 32.527000000000 32.881001000000 15.994914619560
N 24.285999000000 34.365002000000 32.410000000000 14.003074004780
N 25.365000000000 34.993999000000 31.766001000000 14.003074004780
H 19.228201000000 44.982498000000 31.537001000000 1.007825032070
H 18.470200000000 44.347698000000 30.037300000000 1.007825032070
H 20.350000000000 45.431900000000 28.628300000000 1.007825032070
H 21.107901000000 46.066700000000 30.128099000000 1.007825032070
H 21.385500000000 43.652599000000 31.012400000000 1.007825032070
H 20.338499000000 40.866001000000 27.392900000000 1.007825032070
H 22.047501000000 41.062199000000 26.875900000000 1.007825032070
H 21.194799000000 39.385601000000 29.255800000000 1.007825032070
H 21.377701000000 38.728401000000 27.594000000000 1.007825032070
H 23.433201000000 42.677299000000 29.208401000000 1.007825032070
H 22.710800000000 41.664700000000 30.504299000000 1.007825032070
H 24.478100000000 40.958302000000 28.247400000000 1.007825032070
H 24.357100000000 40.284901000000 29.908300000000 1.007825032070
H 24.874201000000 36.414001000000 29.938900000000 1.007825032070
H 28.194201000000 37.832001000000 26.460899000000 1.007825032070
H 28.823799000000 36.209801000000 28.257999000000 1.007825032070
H 28.055599000000 34.554100000000 29.849501000000 1.007825032070
H 27.790400000000 35.785400000000 31.130301000000 1.007825032070
H 27.719000000000 32.685699000000 29.289700000000 1.007825032070
H 27.242300000000 30.286501000000 28.820801000000 1.007825032070
H 25.397400000000 29.128599000000 30.012600000000 1.007825032070
H 23.849600000000 30.395100000000 31.529200000000 1.007825032070
H 23.663401000000 34.893398000000 32.987202000000 1.007825032070
Nuclear repulsion = 2949.647254076596255
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.031699154566 -0.008365682447 -0.012698463627
2 -0.005973955210 -0.037831935087 0.014927982012
3 -0.005851903169 0.049801925611 0.026656110559
4 0.035863473647 0.045308765632 0.054150707731
5 -0.113904092879 -0.016659600719 -0.073954536890
6 0.055857436731 -0.050447137364 -0.011980459013
7 0.020587344981 -0.013871769257 0.014239518150
8 0.014319975360 0.032128759062 0.006158985752
9 0.024216286302 -0.030403234344 -0.025032771606
10 -0.031816855334 0.021406623686 0.016591421860
11 -0.047318596162 0.059628846828 0.008988555549
12 0.066162849557 -0.005492732699 0.016220480804
13 -0.027183043904 -0.040451112178 -0.022995811825
14 -0.011656642998 0.001573126485 0.004310371244
15 0.007998265965 -0.035700947566 0.029150776989
16 -0.003343120209 -0.003081386571 -0.025015120676
17 -0.002553980956 0.016092306151 -0.018237030018
18 0.013208209190 0.015078870722 -0.023689299058
19 0.030639599237 -0.018637484329 0.004526071959
20 -0.029022512032 0.014457677984 0.010341114671
21 0.011756231908 0.004162213776 0.000354670989
22 0.045915666991 -0.035657422728 -0.074597517529
23 -0.021364000118 0.040137221471 0.030593897144
24 0.036466294478 0.005866573285 -0.021769283026
25 0.006959397846 -0.026848347522 -0.018548066580
26 0.020841485787 -0.028494328023 -0.020692122154
27 -0.037628777694 -0.007451566110 0.021360579429
28 -0.024925054225 0.022727901927 0.031454557816
29 0.082712492867 0.016845990565 -0.056379415201
30 -0.033307660911 -0.005925980404 0.026184561214
31 -0.075869614467 0.007362738201 0.059253524402
32 -0.013768757329 0.012172203127 0.026639511377
33 -0.012277719051 0.005047043186 0.013165910542
34 -0.021567156765 -0.000561038766 -0.001116728516
35 0.001290985448 0.010076400652 -0.016357169710
36 0.007682261807 0.015821723837 -0.000263886085
37 0.011204021898 -0.002287422621 0.015863454918
38 -0.016239482630 -0.003866523491 -0.004536911909
39 0.008501062204 0.002313734565 -0.003075745979
40 0.001454644187 0.002011447253 0.010029282986
41 -0.005715968522 -0.008259625244 -0.013136426159
42 0.000279960795 0.010158794012 -0.009453668400
43 -0.004689905992 -0.005668874889 0.009279798946
44 0.001608578253 0.003979939340 -0.011144580078
45 0.000293358525 -0.009784110382 0.010491946312
46 -0.004042422702 -0.007626438487 0.006432744298
47 0.005844478404 0.001087814353 -0.001626377073
48 0.003702447142 -0.002110623121 0.000659365447
49 0.006044296184 -0.012202963594 -0.010185536907
50 0.003788562079 0.009720860938 0.008021780886
51 0.007389549847 0.003905578570 -0.000439570989
52 0.001037276850 -0.001822105291 -0.004370159648
53 0.001714452551 -0.004860425173 0.000252847828
54 -0.005827153603 -0.005077750270 -0.000035700098
55 -0.011191724357 0.000573487802 0.005031827209
*** tstop() called on rescomp1066 at Sun Aug 6 16:12:03 2017
Module time:
user time = 828.72 seconds = 13.81 minutes
system time = 4.33 seconds = 0.07 minutes
total time = 419 seconds = 6.98 minutes
Total time:
user time = 2126.74 seconds = 35.45 minutes
system time = 23.28 seconds = 0.39 minutes
total time = 961 seconds = 16.02 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 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 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55
---Fragment 1 Bond Connectivity---
1 : 2 3 33 34
2 : 1 3 35 36
3 : 1 2 4 37
4 : 3 5 6
5 : 4
6 : 4 7 9
7 : 6 8 38 39
8 : 7 11 40 41
9 : 6 10 42 43
10 : 9 11 44 45
11 : 8 10 12
12 : 11 13 14
13 : 12
14 : 12 15 16
15 : 14 20 46
16 : 14 17 18
17 : 16
18 : 16 19 47
19 : 18 20 48
20 : 15 19 21
21 : 20 22 49 50
22 : 21 23 32
23 : 22 24 28
24 : 23 25 51
25 : 24 26 52
26 : 25 27 53
27 : 26 28 54
28 : 23 27 29
29 : 28 30 31
30 : 29
31 : 29 32 55
32 : 22 31
33 : 1
34 : 1
35 : 2
36 : 2
37 : 3
38 : 7
39 : 7
40 : 8
41 : 8
42 : 9
43 : 9
44 : 10
45 : 10
46 : 15
47 : 18
48 : 19
49 : 21
50 : 21
51 : 24
52 : 25
53 : 26
54 : 27
55 : 31
---Fragment 1 Geometry and Gradient---
C 36.7003712268 84.3384792004 57.6612134927
C 38.7431670661 85.5157729120 56.1305334354
C 39.0474110838 82.8890554770 57.0886245847
C 38.7053706538 80.8311418286 54.9362265194
O 36.6569094154 80.6535113516 53.6398762820
N 40.7916283045 79.0510254806 54.3541927602
C 40.4136830779 77.1896433500 52.3983281024
C 41.0259524552 74.6649730159 53.4641317516
C 43.2558292920 78.8866155276 55.5995241715
C 44.9490239071 76.7039837338 54.8379607605
N 43.6999168230 74.4627666505 53.8382975259
C 44.9225677412 72.0552593367 53.1787849953
O 43.5884229811 70.3582796001 52.3567503480
C 47.7118035134 71.3277109960 53.3507481836
C 48.3845479064 69.4549980675 55.2159078768
C 49.4352356363 71.9154177131 51.4062181032
F 48.8040671079 73.5745934783 49.5731856440
C 51.9240030636 70.9365357968 51.4251153645
C 52.5872969362 69.2149971795 53.3507481836
C 50.7826084793 68.5044601535 55.2423640426
C 51.6254282243 66.5807246194 57.2662626207
C 49.4446861567 64.9668985019 58.3660813403
C 49.1215392085 62.2740330934 57.9371135081
C 50.7920589997 60.8454058061 56.2382497147
C 50.3101769461 58.2697034178 55.7752649224
C 48.2957288884 57.0394935950 57.0262655121
C 46.6459998641 58.3868664380 58.6986731397
C 47.1184313974 61.0211465570 59.1862224820
C 45.5423998025 62.4327681988 60.9247743037
O 43.8019639239 61.4671219244 62.1360868651
N 45.8938869735 64.9404423361 61.2460239668
N 47.9329033606 66.1290744045 60.0290422270
H 36.3360339181 85.0046019931 59.5962949425
H 34.9036196196 83.8050038439 56.7622707713
H 38.4559268042 85.8538486966 54.0996466501
H 39.8881521301 87.0534468458 56.9338560145
H 40.4127382148 82.4914570987 58.6049427235
H 38.4341930640 77.2255500362 51.7650789855
H 41.6637388045 77.5963105241 50.7880905748
H 40.0523655516 74.4279994691 55.2854497985
H 40.3980002407 73.1860714546 52.1451029108
H 44.2823323069 80.6484072013 55.1958786695
H 42.9171922587 78.7348724088 57.6447709857
H 46.2569052534 77.3999736480 53.3798499661
H 46.0282483913 76.1274301804 56.5184961002
H 47.0054276644 68.8124892926 56.5763217198
H 53.2793184255 71.4921209491 50.0038523399
H 54.4690862193 68.4266072163 53.3998791734
H 53.0173986041 65.2977857683 56.4073820933
H 52.5162451233 67.6246055558 58.8277433243
H 52.3813186775 61.7670195719 55.3495115144
H 51.4804862299 57.2331924134 54.4634208204
H 47.9941304873 55.0450747446 56.7155945358
H 45.0692123789 57.4384147817 59.5815531890
H 44.7173472627 65.9389660658 62.3367776702
0.0316991546 -0.0083656824 -0.0126984636
-0.0059739552 -0.0378319351 0.0149279820
-0.0058519032 0.0498019256 0.0266561106
0.0358634736 0.0453087656 0.0541507077
-0.1139040929 -0.0166596007 -0.0739545369
0.0558574367 -0.0504471374 -0.0119804590
0.0205873450 -0.0138717693 0.0142395181
0.0143199754 0.0321287591 0.0061589858
0.0242162863 -0.0304032343 -0.0250327716
-0.0318168553 0.0214066237 0.0165914219
-0.0473185962 0.0596288468 0.0089885555
0.0661628496 -0.0054927327 0.0162204808
-0.0271830439 -0.0404511122 -0.0229958118
-0.0116566430 0.0015731265 0.0043103712
0.0079982660 -0.0357009476 0.0291507770
-0.0033431202 -0.0030813866 -0.0250151207
-0.0025539810 0.0160923062 -0.0182370300
0.0132082092 0.0150788707 -0.0236892991
0.0306395992 -0.0186374843 0.0045260720
-0.0290225120 0.0144576780 0.0103411147
0.0117562319 0.0041622138 0.0003546710
0.0459156670 -0.0356574227 -0.0745975175
-0.0213640001 0.0401372215 0.0305938971
0.0364662945 0.0058665733 -0.0217692830
0.0069593978 -0.0268483475 -0.0185480666
0.0208414858 -0.0284943280 -0.0206921222
-0.0376287777 -0.0074515661 0.0213605794
-0.0249250542 0.0227279019 0.0314545578
0.0827124929 0.0168459906 -0.0563794152
-0.0333076609 -0.0059259804 0.0261845612
-0.0758696145 0.0073627382 0.0592535244
-0.0137687573 0.0121722031 0.0266395114
-0.0122777191 0.0050470432 0.0131659105
-0.0215671568 -0.0005610388 -0.0011167285
0.0012909854 0.0100764007 -0.0163571697
0.0076822618 0.0158217238 -0.0002638861
0.0112040219 -0.0022874226 0.0158634549
-0.0162394826 -0.0038665235 -0.0045369119
0.0085010622 0.0023137346 -0.0030757460
0.0014546442 0.0020114473 0.0100292830
-0.0057159685 -0.0082596252 -0.0131364262
0.0002799608 0.0101587940 -0.0094536684
-0.0046899060 -0.0056688749 0.0092797989
0.0016085783 0.0039799393 -0.0111445801
0.0002933585 -0.0097841104 0.0104919463
-0.0040424227 -0.0076264385 0.0064327443
0.0058444784 0.0010878144 -0.0016263771
0.0037024471 -0.0021106231 0.0006593654
0.0060442962 -0.0122029636 -0.0101855369
0.0037885621 0.0097208609 0.0080217809
0.0073895498 0.0039055786 -0.0004395710
0.0010372769 -0.0018221053 -0.0043701596
0.0017144526 -0.0048604252 0.0002528478
-0.0058271536 -0.0050777503 -0.0000357001
-0.0111917244 0.0005734878 0.0050318272
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811053 1.487545
R(1,3) = 2.817318 1.490861
R(1,33) = 2.078702 1.100002
R(1,34) = 2.078704 1.100003
R(2,3) = 2.812498 1.488310
R(2,35) = 2.078774 1.100040
R(2,36) = 2.078644 1.099971
R(3,4) = 2.997469 1.586192
R(3,37) = 2.078803 1.100055
R(4,5) = 2.430693 1.286268
R(4,6) = 2.803578 1.483589
R(6,7) = 2.726352 1.442723
R(6,9) = 2.765894 1.463648
R(7,8) = 2.807984 1.485921
R(7,38) = 2.078623 1.099960
R(7,39) = 2.078673 1.099986
R(8,11) = 2.707577 1.432788
R(8,40) = 2.078756 1.100030
R(8,41) = 2.078776 1.100041
R(9,10) = 2.865444 1.516328
R(9,42) = 2.078593 1.099944
R(9,43) = 2.078638 1.099968
R(10,11) = 2.753661 1.457175
R(10,44) = 2.078712 1.100007
R(10,45) = 2.078783 1.100045
R(11,12) = 2.779555 1.470877
R(12,13) = 2.309854 1.222322
R(12,14) = 2.887687 1.528098
R(14,15) = 2.727354 1.443254
R(14,16) = 2.663985 1.409720
R(15,20) = 2.579713 1.365125
R(15,46) = 2.040960 1.080029
R(16,17) = 2.551714 1.350309
R(16,18) = 2.674421 1.415243
R(18,19) = 2.666780 1.411199
R(18,47) = 2.040966 1.080033
R(19,20) = 2.709239 1.433667
R(19,48) = 2.040859 1.079976
R(20,21) = 2.916722 1.543463
R(21,22) = 2.927400 1.549113
R(21,49) = 2.078747 1.100026
R(21,50) = 2.078813 1.100061
R(22,23) = 2.745899 1.453067
R(22,32) = 2.530134 1.338889
R(23,24) = 2.778084 1.470099
R(23,28) = 2.672534 1.414244
R(24,25) = 2.660979 1.408129
R(24,51) = 2.040827 1.079959
R(25,26) = 2.671408 1.413648
R(25,52) = 2.040812 1.079951
R(26,27) = 2.708130 1.433081
R(26,53) = 2.040878 1.079986
R(27,28) = 2.720354 1.439550
R(27,54) = 2.040906 1.080001
R(28,29) = 2.738451 1.449126
R(29,30) = 2.329993 1.232979
R(29,31) = 2.552484 1.350716
R(31,32) = 2.655462 1.405210
R(31,55) = 1.889719 0.999996
B(1,2,3) = 1.049474 60.130458
B(1,2,35) = 2.094021 119.978570
B(1,2,36) = 2.094009 119.977884
B(1,3,2) = 1.045615 59.909323
B(1,3,4) = 1.986777 113.833943
B(1,3,37) = 2.091285 119.821825
B(2,1,3) = 1.046503 59.960219
B(2,1,33) = 2.094467 120.004133
B(2,1,34) = 2.094551 120.008911
B(2,3,4) = 1.965182 112.596661
B(2,3,37) = 2.092269 119.878165
B(3,1,33) = 2.094480 120.004880
B(3,1,34) = 2.094574 120.010231
B(3,2,35) = 2.093984 119.976469
B(3,2,36) = 2.093987 119.976610
B(3,4,5) = 2.128576 121.958407
B(3,4,6) = 2.094490 120.005444
B(4,3,37) = 2.057154 117.866237
B(4,6,7) = 2.070626 118.638130
B(4,6,9) = 2.223382 127.390403
B(5,4,6) = 2.060090 118.034446
B(6,7,8) = 1.887389 108.139415
B(6,7,38) = 1.916410 109.802203
B(6,7,39) = 1.916427 109.803198
B(6,9,10) = 2.039871 116.876026
B(6,9,42) = 1.877756 107.587521
B(6,9,43) = 1.877806 107.590339
B(7,6,9) = 1.988788 113.949142
B(7,8,11) = 1.912336 109.568776
B(7,8,40) = 1.910205 109.446711
B(7,8,41) = 1.910218 109.447423
B(8,7,38) = 1.916449 109.804463
B(8,7,39) = 1.916436 109.803694
B(8,11,10) = 2.023468 115.936182
B(8,11,12) = 2.055909 117.794937
B(9,10,11) = 2.035770 116.641031
B(9,10,44) = 1.878821 107.648508
B(9,10,45) = 1.878820 107.648441
B(10,9,42) = 1.877786 107.589191
B(10,9,43) = 1.877760 107.587714
B(10,11,12) = 2.203796 126.268195
B(11,8,40) = 1.910221 109.447614
B(11,8,41) = 1.910156 109.443853
B(11,10,44) = 1.878917 107.654014
B(11,10,45) = 1.878893 107.652614
B(11,12,13) = 2.056362 117.820865
B(11,12,14) = 2.251026 128.974273
B(12,14,15) = 2.039779 116.870726
B(12,14,16) = 2.124488 121.724183
B(13,12,14) = 1.975766 113.203030
B(14,15,20) = 2.082100 119.295515
B(14,15,46) = 2.100550 120.352660
B(14,16,17) = 2.103397 120.515767
B(14,16,18) = 2.113115 121.072554
B(15,14,16) = 2.084130 119.411869
B(15,20,19) = 2.112297 121.025679
B(15,20,21) = 2.116189 121.248688
B(16,18,19) = 2.063310 118.218962
B(16,18,47) = 2.109941 120.890690
B(17,16,18) = 2.063769 118.245278
B(18,19,20) = 2.103411 120.516566
B(18,19,48) = 2.089897 119.742273
B(19,18,47) = 2.109935 120.890348
B(19,20,21) = 2.054405 117.708764
B(20,15,46) = 2.100536 120.351825
B(20,19,48) = 2.089878 119.741161
B(20,21,22) = 1.992194 114.144331
B(20,21,49) = 1.890044 108.291556
B(20,21,50) = 1.890033 108.290932
B(21,22,23) = 2.176829 124.723103
B(21,22,32) = 2.025081 116.028610
B(22,21,49) = 1.890011 108.289637
B(22,21,50) = 1.890041 108.291390
B(22,23,24) = 2.128318 121.943620
B(22,23,28) = 2.065688 118.355213
B(22,32,31) = 2.158458 123.670524
B(23,22,32) = 2.074672 118.869964
B(23,24,25) = 2.088946 119.687808
B(23,24,51) = 2.097106 120.155302
B(23,28,27) = 2.094818 120.024238
B(23,28,29) = 2.078797 119.106310
B(24,23,28) = 2.089135 119.698618
B(24,25,26) = 2.095355 120.054990
B(24,25,52) = 2.093944 119.974151
B(25,24,51) = 2.097133 120.156890
B(25,26,27) = 2.116996 121.294941
B(25,26,53) = 2.083090 119.352268
B(26,25,52) = 2.093887 119.970860
B(26,27,28) = 2.079073 119.122136
B(26,27,54) = 2.102010 120.436324
B(27,26,53) = 2.083099 119.352790
B(27,28,29) = 2.109480 120.864286
B(28,27,54) = 2.102101 120.441539
B(28,29,30) = 2.148751 123.114382
B(28,29,31) = 2.102594 120.469784
B(29,31,32) = 2.080384 119.197196
B(29,31,55) = 2.101375 120.399931
B(30,29,31) = 2.031520 116.397503
B(32,31,55) = 2.101427 120.402872
B(33,1,34) = 1.910616 109.470216
B(35,2,36) = 1.910670 109.473316
B(38,7,39) = 1.910616 109.470233
B(40,8,41) = 1.910663 109.472928
B(42,9,43) = 1.910705 109.475334
B(44,10,45) = 1.910581 109.468236
B(49,21,50) = 1.910616 109.470205
D(1,2,3,4) = 1.838682 105.348737
D(1,2,3,37) = -1.907053 -109.266089
D(1,3,2,35) = -1.911272 -109.507830
D(1,3,2,36) = 1.911257 109.506934
D(1,3,4,5) = 0.125565 7.194332
D(1,3,4,6) = -3.024480 -173.289965
D(2,1,3,4) = -1.802370 -103.268185
D(2,1,3,37) = 1.908663 109.358350
D(2,3,1,33) = -1.910403 -109.458050
D(2,3,1,34) = 1.910467 109.461715
D(2,3,4,5) = -1.022962 -58.611398
D(2,3,4,6) = 2.110178 120.904305
D(3,1,2,35) = 1.911212 109.504409
D(3,1,2,36) = -1.911220 -109.504859
D(3,2,1,33) = 1.910425 109.459271
D(3,2,1,34) = -1.910505 -109.463871
D(3,4,6,7) = 3.133761 179.551293
D(3,4,6,9) = 0.024127 1.382369
D(4,3,1,33) = 2.570412 147.273765
D(4,3,1,34) = 0.108097 6.193529
D(4,3,2,35) = -0.072590 -4.159093
D(4,3,2,36) = -2.533246 -145.144329
D(4,6,7,8) = -2.221359 -127.274491
D(4,6,7,38) = -0.130540 -7.479416
D(4,6,7,39) = 1.971014 112.930788
D(4,6,9,10) = 3.026645 173.414009
D(4,6,9,42) = -1.143521 -65.518899
D(4,6,9,43) = 0.913621 52.346645
D(5,4,3,37) = 2.709595 155.248377
D(5,4,6,7) = -0.015956 -0.914221
D(5,4,6,9) = -3.125591 -179.083145
D(6,4,3,37) = -0.440450 -25.235919
D(6,7,8,11) = -1.241764 -71.147844
D(6,7,8,40) = 0.852907 48.867974
D(6,7,8,41) = 2.946823 168.840510
D(6,9,10,11) = -0.438325 -25.114154
D(6,9,10,44) = 1.674238 95.926777
D(6,9,10,45) = -2.550855 -146.153205
D(7,6,9,10) = -0.084257 -4.827551
D(7,6,9,42) = 2.028763 116.239541
D(7,6,9,43) = -2.197281 -125.894915
D(7,8,11,10) = 0.711835 40.785168
D(7,8,11,12) = -2.424831 -138.932560
D(8,7,6,9) = 0.892452 51.133705
D(8,11,10,9) = 0.099409 5.695696
D(8,11,10,44) = -2.013103 -115.342324
D(8,11,10,45) = 2.211900 126.732540
D(8,11,12,13) = -0.004412 -0.252786
D(8,11,12,14) = 3.127934 179.217404
D(9,6,7,38) = 2.983270 170.928780
D(9,6,7,39) = -1.198361 -68.661016
D(9,10,11,12) = -3.047589 -174.614013
D(10,11,8,40) = -1.382826 -79.230098
D(10,11,8,41) = 2.806472 160.798996
D(10,11,12,13) = -3.140510 -179.937945
D(10,11,12,14) = -0.008164 -0.467755
D(11,8,7,38) = 2.950628 169.058503
D(11,8,7,39) = 0.849043 48.646566
D(11,10,9,42) = -2.551329 -146.180367
D(11,10,9,43) = 1.674724 95.954591
D(11,12,14,15) = 1.949957 111.724334
D(11,12,14,16) = -1.473783 -84.441552
D(12,11,8,40) = 1.763693 101.052174
D(12,11,8,41) = -0.330194 -18.918732
D(12,11,10,44) = 1.123084 64.347968
D(12,11,10,45) = -0.935098 -53.577169
D(12,14,15,20) = 3.000162 171.896624
D(12,14,15,46) = -0.141471 -8.105681
D(12,14,16,17) = 0.235649 13.501711
D(12,14,16,18) = -2.989209 -171.269057
D(13,12,14,15) = -1.200533 -68.785472
D(13,12,14,16) = 1.658912 95.048643
D(14,15,20,19) = -0.070948 -4.065005
D(14,15,20,21) = 3.097320 177.463388
D(14,16,18,19) = 0.074484 4.267595
D(14,16,18,47) = -3.067138 -175.734087
D(15,14,16,17) = 3.088127 176.936617
D(15,14,16,18) = -0.136732 -7.834151
D(15,20,19,18) = 0.009223 0.528438
D(15,20,19,48) = -3.132381 -179.472186
D(15,20,21,22) = 0.463875 26.578098
D(15,20,21,49) = 2.570298 147.267209
D(15,20,21,50) = -1.642578 -94.112798
D(16,14,15,20) = 0.133895 7.671596
D(16,14,15,46) = -3.007738 -172.330709
D(16,18,19,20) = -0.009345 -0.535438
D(16,18,19,48) = 3.132258 179.465186
D(17,16,18,19) = 3.134652 179.602344
D(17,16,18,47) = -0.006970 -0.399338
D(18,19,20,21) = 3.125056 179.052536
D(19,20,15,46) = 3.070685 175.937300
D(19,20,21,22) = -2.651897 -151.942525
D(19,20,21,49) = -0.545475 -31.253414
D(19,20,21,50) = 1.524834 87.366579
D(20,19,18,47) = 3.132277 179.466244
D(20,21,22,23) = 1.941083 111.215891
D(20,21,22,32) = -1.325611 -75.951898
D(21,20,15,46) = -0.044232 -2.534307
D(21,20,19,48) = -0.016547 -0.948088
D(21,22,23,24) = -0.073412 -4.206211
D(21,22,23,28) = 3.078354 176.376680
D(21,22,32,31) = -3.120563 -178.795075
D(22,23,24,25) = -3.078338 -176.375762
D(22,23,24,51) = 0.063246 3.623730
D(22,23,28,27) = 3.079185 176.424331
D(22,23,28,29) = -0.048102 -2.756064
D(22,32,31,29) = 0.109292 6.261972
D(22,32,31,55) = -3.032355 -173.741123
D(23,22,21,49) = -0.165358 -9.474289
D(23,22,21,50) = -2.235653 -128.093468
D(23,22,32,31) = -0.096349 -5.520380
D(23,24,25,26) = -0.048522 -2.780125
D(23,24,25,52) = 3.093082 177.220546
D(23,28,27,26) = 0.047841 2.741094
D(23,28,27,54) = -3.093770 -177.259990
D(23,28,29,30) = -3.108013 -178.076025
D(23,28,29,31) = 0.061756 3.538373
D(24,23,22,32) = -3.086620 -176.850313
D(24,23,28,27) = -0.052469 -3.006249
D(24,23,28,29) = 3.103429 177.813356
D(24,25,26,27) = 0.044840 2.569138
D(24,25,26,53) = -3.096713 -177.428597
D(25,24,23,28) = 0.052948 3.033713
D(25,26,27,28) = -0.043777 -2.508236
D(25,26,27,54) = 3.097835 177.492848
D(26,25,24,51) = 3.093079 177.220383
D(26,27,28,29) = -3.108312 -178.093153
D(27,26,25,52) = -3.096764 -177.431533
D(27,28,29,30) = 0.048008 2.750673
D(27,28,29,31) = -3.065408 -175.634928
D(28,23,22,32) = 0.065146 3.732578
D(28,23,24,51) = -3.088653 -176.966795
D(28,27,26,53) = 3.097776 177.489499
D(28,29,31,32) = -0.087700 -5.024819
D(28,29,31,55) = 3.053947 174.978277
D(29,28,27,54) = 0.033262 1.905763
D(30,29,31,32) = 3.080240 176.484751
D(30,29,31,55) = -0.061299 -3.512154
D(32,22,21,49) = 2.851134 163.357922
D(32,22,21,50) = 0.780838 44.738743
D(33,1,2,35) = -2.461548 -141.036319
D(33,1,2,36) = -0.000796 -0.045588
D(33,1,3,37) = -0.001740 -0.099700
D(34,1,2,35) = 0.000708 0.040538
D(34,1,2,36) = 2.461460 141.031269
D(34,1,3,37) = -2.464055 -141.179936
D(35,2,3,37) = 2.464860 141.226081
D(36,2,3,37) = 0.004204 0.240845
D(38,7,8,40) = -1.237887 -70.925679
D(38,7,8,41) = 0.856029 49.046857
D(39,7,8,40) = 2.943714 168.662384
D(39,7,8,41) = -1.245556 -71.365080
D(42,9,10,44) = -0.438766 -25.139436
D(42,9,10,45) = 1.619327 92.780582
D(43,9,10,44) = -2.495899 -143.004478
D(43,9,10,45) = -0.437806 -25.084460
D(47,18,19,48) = -0.009305 -0.533131
D(51,24,25,52) = -0.048502 -2.778946
D(52,25,26,53) = 0.044868 2.570733
D(53,26,27,54) = -0.043798 -2.509417
R(15,32) = 5.867880 3.105148
Current energy : -1464.2151410052
Using model Hessian from Lindh (1995).
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811053 1.487545
R(1,3) = 2.817318 1.490861
R(1,33) = 2.078702 1.100002
R(1,34) = 2.078704 1.100003
R(2,3) = 2.812498 1.488310
R(2,35) = 2.078774 1.100040
R(2,36) = 2.078644 1.099971
R(3,4) = 2.997469 1.586192
R(3,37) = 2.078803 1.100055
R(4,5) = 2.430693 1.286268
R(4,6) = 2.803578 1.483589
R(6,7) = 2.726352 1.442723
R(6,9) = 2.765894 1.463648
R(6,38) = 3.948844 2.089638
R(6,39) = 3.948906 2.089671
R(6,42) = 3.930023 2.079678
R(6,43) = 3.930125 2.079732
R(7,8) = 2.807984 1.485921
R(7,38) = 2.078623 1.099960
R(7,39) = 2.078673 1.099986
R(8,11) = 2.707577 1.432788
R(8,40) = 2.078756 1.100030
R(8,41) = 2.078776 1.100041
R(9,10) = 2.865444 1.516328
R(9,42) = 2.078593 1.099944
R(9,43) = 2.078638 1.099968
R(10,11) = 2.753661 1.457175
R(10,44) = 2.078712 1.100007
R(10,45) = 2.078783 1.100045
R(11,12) = 2.779555 1.470877
R(11,40) = 3.924295 2.076647
R(11,41) = 3.924221 2.076608
R(11,44) = 3.921167 2.074992
R(11,45) = 3.921186 2.075002
R(12,13) = 2.309854 1.222322
R(12,14) = 2.887687 1.528098
R(14,15) = 2.727354 1.443254
R(14,16) = 2.663985 1.409720
R(15,20) = 2.579713 1.365125
R(15,46) = 2.040960 1.080029
R(16,17) = 2.551714 1.350309
R(16,18) = 2.674421 1.415243
R(18,19) = 2.666780 1.411199
R(18,47) = 2.040966 1.080033
R(19,20) = 2.709239 1.433667
R(19,48) = 2.040859 1.079976
R(20,21) = 2.916722 1.543463
R(21,22) = 2.927400 1.549113
R(21,49) = 2.078747 1.100026
R(21,50) = 2.078813 1.100061
R(22,23) = 2.745899 1.453067
R(22,32) = 2.530134 1.338889
R(23,24) = 2.778084 1.470099
R(23,28) = 2.672534 1.414244
R(24,25) = 2.660979 1.408129
R(24,51) = 2.040827 1.079959
R(25,26) = 2.671408 1.413648
R(25,52) = 2.040812 1.079951
R(26,27) = 2.708130 1.433081
R(26,53) = 2.040878 1.079986
R(27,28) = 2.720354 1.439550
R(27,54) = 2.040906 1.080001
R(28,29) = 2.738451 1.449126
R(29,30) = 2.329993 1.232979
R(29,31) = 2.552484 1.350716
R(29,55) = 3.868836 2.047300
R(31,32) = 2.655462 1.405210
R(31,55) = 1.889719 0.999996
R(32,55) = 3.962523 2.096877
R(33,34) = 3.394487 1.796285
R(35,36) = 3.394562 1.796325
R(38,39) = 3.394398 1.796238
R(40,41) = 3.394647 1.796370
R(42,43) = 3.394451 1.796266
R(44,45) = 3.394518 1.796301
R(49,50) = 3.394612 1.796352
R(49,51) = 3.740321 1.979292
B(1,2,3) = 1.049474 60.130458
B(1,2,35) = 2.094021 119.978570
B(1,2,36) = 2.094009 119.977884
B(1,3,2) = 1.045615 59.909323
B(1,3,4) = 1.986777 113.833943
B(1,3,37) = 2.091285 119.821825
B(1,33,34) = 0.615489 35.264913
B(1,34,33) = 0.615488 35.264871
B(2,1,3) = 1.046503 59.960219
B(2,1,33) = 2.094467 120.004133
B(2,1,34) = 2.094551 120.008911
B(2,3,4) = 1.965182 112.596661
B(2,3,37) = 2.092269 119.878165
B(2,35,36) = 0.615439 35.262066
B(2,36,35) = 0.615484 35.264618
B(3,1,33) = 2.094480 120.004880
B(3,1,34) = 2.094574 120.010231
B(3,2,35) = 2.093984 119.976469
B(3,2,36) = 2.093987 119.976610
B(3,4,5) = 2.128576 121.958407
B(3,4,6) = 2.094490 120.005444
B(4,3,37) = 2.057154 117.866237
B(4,6,7) = 2.070626 118.638130
B(4,6,9) = 2.223382 127.390403
B(4,6,38) = 1.556189 89.163079
B(4,6,39) = 2.196571 125.854235
B(4,6,42) = 1.937369 111.003066
B(4,6,43) = 1.854296 106.243310
B(5,4,6) = 2.060090 118.034446
B(6,7,8) = 1.887389 108.139415
B(6,7,38) = 1.916410 109.802203
B(6,7,39) = 1.916427 109.803198
B(6,9,10) = 2.039871 116.876026
B(6,9,42) = 1.877756 107.587521
B(6,9,43) = 1.877806 107.590339
B(6,38,7) = 0.707047 40.510819
B(6,38,39) = 1.126549 64.546513
B(6,39,7) = 0.707029 40.509751
B(6,39,38) = 1.126516 64.544640
B(6,42,9) = 0.735406 42.135659
B(6,42,43) = 1.124274 64.416157
B(6,43,9) = 0.735368 42.133505
B(6,43,42) = 1.124220 64.413050
B(7,6,9) = 1.988788 113.949142
B(7,6,38) = 0.518136 29.686978
B(7,6,39) = 0.518137 29.687051
B(7,6,42) = 2.158289 123.660849
B(7,6,43) = 2.240438 128.367621
B(7,8,11) = 1.912336 109.568776
B(7,8,40) = 1.910205 109.446711
B(7,8,41) = 1.910218 109.447423
B(7,38,39) = 0.615497 35.265371
B(7,39,38) = 0.615480 35.264396
B(8,7,38) = 1.916449 109.804463
B(8,7,39) = 1.916436 109.803694
B(8,11,10) = 2.023468 115.936182
B(8,11,12) = 2.055909 117.794937
B(8,11,40) = 0.523013 29.966425
B(8,11,41) = 0.523043 29.968129
B(8,11,44) = 2.179623 124.883193
B(8,11,45) = 2.277280 130.478542
B(8,40,11) = 0.708359 40.585961
B(8,40,41) = 0.615468 35.263732
B(8,41,11) = 0.708395 40.588019
B(8,41,40) = 0.615461 35.263340
B(9,6,38) = 2.497437 143.092575
B(9,6,39) = 1.759863 100.832726
B(9,6,42) = 0.528430 30.276821
B(9,6,43) = 0.528419 30.276157
B(9,10,11) = 2.035770 116.641031
B(9,10,44) = 1.878821 107.648508
B(9,10,45) = 1.878820 107.648441
B(9,42,43) = 0.615451 35.262773
B(9,43,42) = 0.615436 35.261893
B(10,9,42) = 1.877786 107.589191
B(10,9,43) = 1.877760 107.587714
B(10,11,12) = 2.203796 126.268195
B(10,11,40) = 1.870215 107.155405
B(10,11,41) = 2.503299 143.428444
B(10,11,44) = 0.529567 30.341951
B(10,11,45) = 0.529589 30.343199
B(10,44,11) = 0.733109 42.004035
B(10,44,45) = 0.615518 35.266576
B(10,45,11) = 0.733111 42.004188
B(10,45,44) = 0.615494 35.265189
B(11,8,40) = 1.910221 109.447614
B(11,8,41) = 1.910156 109.443853
B(11,10,44) = 1.878917 107.654014
B(11,10,45) = 1.878893 107.652614
B(11,12,13) = 2.056362 117.820865
B(11,12,14) = 2.251026 128.974273
B(11,40,41) = 1.123490 64.371234
B(11,41,40) = 1.123529 64.373472
B(11,44,45) = 1.123156 64.352084
B(11,45,44) = 1.123146 64.351509
B(12,11,40) = 2.081370 119.253710
B(12,11,41) = 1.556746 89.195004
B(12,11,44) = 1.911573 109.525085
B(12,11,45) = 1.842837 105.586793
B(12,14,15) = 2.039779 116.870726
B(12,14,16) = 2.124488 121.724183
B(13,12,14) = 1.975766 113.203030
B(14,15,20) = 2.082100 119.295515
B(14,15,46) = 2.100550 120.352660
B(14,16,17) = 2.103397 120.515767
B(14,16,18) = 2.113115 121.072554
B(15,14,16) = 2.084130 119.411869
B(15,20,19) = 2.112297 121.025679
B(15,20,21) = 2.116189 121.248688
B(16,18,19) = 2.063310 118.218962
B(16,18,47) = 2.109941 120.890690
B(17,16,18) = 2.063769 118.245278
B(18,19,20) = 2.103411 120.516566
B(18,19,48) = 2.089897 119.742273
B(19,18,47) = 2.109935 120.890348
B(19,20,21) = 2.054405 117.708764
B(20,15,46) = 2.100536 120.351825
B(20,19,48) = 2.089878 119.741161
B(20,21,22) = 1.992194 114.144331
B(20,21,49) = 1.890044 108.291556
B(20,21,50) = 1.890033 108.290932
B(21,22,23) = 2.176829 124.723103
B(21,22,32) = 2.025081 116.028610
B(21,49,50) = 0.615500 35.265541
B(21,49,51) = 2.196383 125.843493
B(21,50,49) = 0.615477 35.264253
B(22,21,49) = 1.890011 108.289637
B(22,21,50) = 1.890041 108.291390
B(22,23,24) = 2.128318 121.943620
B(22,23,28) = 2.065688 118.355213
B(22,32,31) = 2.158458 123.670524
B(22,32,55) = 2.578524 147.738561
B(23,22,32) = 2.074672 118.869964
B(23,24,25) = 2.088946 119.687808
B(23,24,51) = 2.097106 120.155302
B(23,28,27) = 2.094818 120.024238
B(23,28,29) = 2.078797 119.106310
B(24,23,28) = 2.089135 119.698618
B(24,25,26) = 2.095355 120.054990
B(24,25,52) = 2.093944 119.974151
B(24,51,49) = 2.021449 115.820505
B(25,24,51) = 2.097133 120.156890
B(25,26,27) = 2.116996 121.294941
B(25,26,53) = 2.083090 119.352268
B(26,25,52) = 2.093887 119.970860
B(26,27,28) = 2.079073 119.122136
B(26,27,54) = 2.102010 120.436324
B(27,26,53) = 2.083099 119.352790
B(27,28,29) = 2.109480 120.864286
B(28,27,54) = 2.102101 120.441539
B(28,29,30) = 2.148751 123.114382
B(28,29,31) = 2.102594 120.469784
B(28,29,55) = 2.535015 145.245640
B(29,31,32) = 2.080384 119.197196
B(29,31,55) = 2.101375 120.399931
B(29,55,31) = 0.605348 34.683879
B(29,55,32) = 1.221613 69.993288
B(30,29,31) = 2.031520 116.397503
B(30,29,55) = 1.597359 91.521936
B(31,29,55) = 0.434870 24.916190
B(31,32,55) = 0.423901 24.287719
B(31,55,32) = 0.616265 35.309409
B(32,31,55) = 2.101427 120.402872
B(33,1,34) = 1.910616 109.470216
B(35,2,36) = 1.910670 109.473316
B(38,6,39) = 0.888527 50.908847
B(38,6,42) = 2.603286 149.157275
B(38,6,43) = 2.558308 146.580227
B(38,7,39) = 1.910616 109.470233
B(39,6,42) = 1.718309 98.451835
B(39,6,43) = 2.223113 127.374969
B(40,8,41) = 1.910663 109.472928
B(40,11,41) = 0.894574 51.255294
B(40,11,44) = 2.286123 130.985171
B(40,11,45) = 1.879276 107.674606
B(41,11,44) = 2.406757 137.897042
B(41,11,45) = 2.772500 158.852542
B(42,6,43) = 0.893099 51.170793
B(42,9,43) = 1.910705 109.475334
B(44,10,45) = 1.910581 109.468236
B(44,11,45) = 0.895291 51.296407
B(49,21,50) = 1.910616 109.470205
B(50,49,51) = 2.538514 145.446118
D(1,2,3,4) = 1.838682 105.348737
D(1,2,3,37) = -1.907053 -109.266089
D(1,2,35,36) = 2.524925 144.667572
D(1,2,36,35) = -2.524930 -144.667852
D(1,3,2,35) = -1.911272 -109.507830
D(1,3,2,36) = 1.911257 109.506934
D(1,3,4,5) = 0.125565 7.194332
D(1,3,4,6) = -3.024480 -173.289965
D(2,1,3,4) = -1.802370 -103.268185
D(2,1,3,37) = 1.908663 109.358350
D(2,1,33,34) = 2.526476 144.756385
D(2,1,34,33) = -2.526441 -144.754434
D(2,3,1,33) = -1.910403 -109.458050
D(2,3,1,34) = 1.910467 109.461715
D(2,3,4,5) = -1.022962 -58.611398
D(2,3,4,6) = 2.110178 120.904305
D(3,1,2,35) = 1.911212 109.504409
D(3,1,2,36) = -1.911220 -109.504859
D(3,1,33,34) = -2.526537 -144.759879
D(3,1,34,33) = 2.526498 144.757695
D(3,2,1,33) = 1.910425 109.459271
D(3,2,1,34) = -1.910505 -109.463871
D(3,2,35,36) = -2.524832 -144.662242
D(3,2,36,35) = 2.524831 144.662185
D(3,4,6,7) = 3.133761 179.551293
D(3,4,6,9) = 0.024127 1.382369
D(3,4,6,38) = 3.069241 175.854581
D(3,4,6,39) = -2.551700 -146.201620
D(3,4,6,42) = -0.489692 -28.057295
D(3,4,6,43) = 0.452901 25.949343
D(4,3,1,33) = 2.570412 147.273765
D(4,3,1,34) = 0.108097 6.193529
D(4,3,2,35) = -0.072590 -4.159093
D(4,3,2,36) = -2.533246 -145.144329
D(4,6,7,8) = -2.221359 -127.274491
D(4,6,7,38) = -0.130540 -7.479416
D(4,6,7,39) = 1.971014 112.930788
D(4,6,9,10) = 3.026645 173.414009
D(4,6,9,42) = -1.143521 -65.518899
D(4,6,9,43) = 0.913621 52.346645
D(4,6,38,7) = 3.027085 173.439185
D(4,6,38,39) = 2.444340 140.050352
D(4,6,39,7) = -1.497068 -85.775678
D(4,6,39,38) = -0.914324 -52.386930
D(4,6,42,9) = 2.255593 129.235954
D(4,6,42,43) = 1.646479 94.336295
D(4,6,43,9) = -2.427160 -139.066028
D(4,6,43,42) = -1.818032 -104.165576
D(5,4,3,37) = 2.709595 155.248377
D(5,4,6,7) = -0.015956 -0.914221
D(5,4,6,9) = -3.125591 -179.083145
D(5,4,6,38) = -0.080476 -4.610933
D(5,4,6,39) = 0.581768 33.332867
D(5,4,6,42) = 2.643776 151.477191
D(5,4,6,43) = -2.696816 -154.516170
D(6,4,3,37) = -0.440450 -25.235919
D(6,7,8,11) = -1.241764 -71.147844
D(6,7,8,40) = 0.852907 48.867974
D(6,7,8,41) = 2.946823 168.840510
D(6,7,38,39) = 2.105073 120.611805
D(6,7,39,38) = -2.105063 -120.611199
D(6,9,10,11) = -0.438325 -25.114154
D(6,9,10,44) = 1.674238 95.926777
D(6,9,10,45) = -2.550855 -146.153205
D(6,9,42,43) = 2.035729 116.638658
D(6,9,43,42) = -2.035698 -116.636877
D(6,38,7,8) = 2.073004 118.774369
D(6,38,7,39) = -2.105073 -120.611805
D(6,38,39,7) = 0.667675 38.254961
D(6,39,7,8) = -2.073006 -118.774506
D(6,39,7,38) = 2.105063 120.611199
D(6,39,38,7) = -0.667675 -38.254961
D(6,42,9,10) = 2.211766 126.724873
D(6,42,9,43) = -2.035729 -116.638658
D(6,42,43,9) = 0.727308 41.671706
D(6,43,9,10) = -2.211781 -126.725720
D(6,43,9,42) = 2.035698 116.636877
D(6,43,42,9) = -0.727308 -41.671706
D(7,6,9,10) = -0.084257 -4.827551
D(7,6,9,42) = 2.028763 116.239541
D(7,6,9,43) = -2.197281 -125.894915
D(7,6,38,39) = -0.582745 -33.388833
D(7,6,39,38) = 0.582744 33.388748
D(7,6,42,9) = -1.396563 -80.017148
D(7,6,42,43) = -2.005677 -114.916807
D(7,6,43,9) = 1.235370 70.781480
D(7,6,43,42) = 1.844498 105.681933
D(7,8,11,10) = 0.711835 40.785168
D(7,8,11,12) = -2.424831 -138.932560
D(7,8,11,40) = 2.094662 120.015266
D(7,8,11,41) = -2.094636 -120.013828
D(7,8,11,44) = 0.121612 6.967835
D(7,8,11,45) = 1.273111 72.943906
D(7,8,40,11) = -2.095966 -120.090008
D(7,8,40,41) = 2.093643 119.956905
D(7,8,41,11) = 2.095933 120.088140
D(7,8,41,40) = -2.093635 -119.956469
D(7,38,6,9) = -0.242302 -13.882865
D(7,38,6,39) = 0.582745 33.388833
D(7,38,6,42) = 0.715713 41.007327
D(7,38,6,43) = -1.178046 -67.497042
D(7,39,6,9) = 2.093051 119.922981
D(7,39,6,38) = -0.582744 -33.388748
D(7,39,6,42) = 2.627619 150.551490
D(7,39,6,43) = 1.810270 103.720826
D(8,7,6,9) = 0.892452 51.133705
D(8,7,6,38) = -2.090818 -119.795074
D(8,7,6,39) = 2.090812 119.794722
D(8,7,6,42) = 1.466840 84.043742
D(8,7,6,43) = 0.344524 19.739795
D(8,7,38,39) = -2.105108 -120.613827
D(8,7,39,38) = 2.105117 120.614295
D(8,11,10,9) = 0.099409 5.695696
D(8,11,10,44) = -2.013103 -115.342324
D(8,11,10,45) = 2.211900 126.732540
D(8,11,12,13) = -0.004412 -0.252786
D(8,11,12,14) = 3.127934 179.217404
D(8,11,40,41) = 0.588138 33.697842
D(8,11,41,40) = -0.588104 -33.695872
D(8,11,44,10) = 1.434759 82.205610
D(8,11,44,45) = 2.043657 117.092898
D(8,11,45,10) = -1.245332 -71.352272
D(8,11,45,44) = -1.854204 -106.238074
D(8,40,11,10) = 1.961668 112.395269
D(8,40,11,12) = -1.669532 -95.657131
D(8,40,11,41) = -0.588138 -33.697842
D(8,40,11,44) = 1.580659 90.565070
D(8,40,11,45) = 2.517277 144.229368
D(8,40,41,11) = 0.675391 38.697034
D(8,41,11,10) = -0.519428 -29.761059
D(8,41,11,12) = 2.850659 163.330749
D(8,41,11,40) = 0.588104 33.695872
D(8,41,11,44) = -1.357664 -77.788401
D(8,41,11,45) = 0.492435 28.214448
D(8,41,40,11) = -0.675391 -38.697034
D(9,6,7,38) = 2.983270 170.928780
D(9,6,7,39) = -1.198361 -68.661016
D(9,6,38,39) = -0.825047 -47.271699
D(9,6,39,38) = 2.675794 153.311730
D(9,6,42,43) = -0.609114 -34.899659
D(9,6,43,42) = 0.609128 34.900453
D(9,10,11,12) = -3.047589 -174.614013
D(9,10,11,40) = -0.439900 -25.204391
D(9,10,11,41) = 0.378751 21.700814
D(9,10,11,44) = 2.112512 121.038019
D(9,10,11,45) = -2.112491 -121.036844
D(9,10,44,11) = -2.208130 -126.516546
D(9,10,44,45) = 2.037458 116.737717
D(9,10,45,11) = 2.208114 126.515620
D(9,10,45,44) = -2.037458 -116.737760
D(9,42,6,38) = -1.797662 -102.998451
D(9,42,6,39) = -1.693445 -97.027279
D(9,42,6,43) = 0.609114 34.899659
D(9,43,6,38) = 1.858499 106.484156
D(9,43,6,39) = 0.574694 32.927568
D(9,43,6,42) = -0.609128 -34.900453
D(10,9,6,38) = 0.046139 2.643563
D(10,9,6,39) = -0.573183 -32.840995
D(10,9,6,42) = -2.113019 -121.067092
D(10,9,6,43) = 2.113024 121.067364
D(10,9,42,43) = -2.035690 -116.636470
D(10,9,43,42) = 2.035707 116.637403
D(10,11,8,40) = -1.382826 -79.230098
D(10,11,8,41) = 2.806472 160.798996
D(10,11,12,13) = -3.140510 -179.937945
D(10,11,12,14) = -0.008164 -0.467755
D(10,11,40,41) = 2.549806 146.093111
D(10,11,41,40) = -1.107532 -63.456931
D(10,11,44,45) = 0.608898 34.887288
D(10,11,45,44) = -0.608872 -34.885802
D(10,44,11,12) = -2.260969 -129.543998
D(10,44,11,40) = 0.780123 44.697760
D(10,44,11,41) = 2.072214 118.729143
D(10,44,11,45) = -0.608898 -34.887288
D(10,44,45,11) = 0.724691 41.521730
D(10,45,11,12) = 2.402619 137.659919
D(10,45,11,40) = -1.639293 -93.924561
D(10,45,11,41) = -1.561019 -89.439826
D(10,45,11,44) = 0.608872 34.885802
D(10,45,44,11) = -0.724691 -41.521730
D(11,8,7,38) = 2.950628 169.058503
D(11,8,7,39) = 0.849043 48.646566
D(11,8,40,41) = -2.093576 -119.953087
D(11,8,41,40) = 2.093617 119.955391
D(11,10,9,42) = -2.551329 -146.180367
D(11,10,9,43) = 1.674724 95.954591
D(11,10,44,45) = -2.037597 -116.745736
D(11,10,45,44) = 2.037613 116.746621
D(11,12,14,15) = 1.949957 111.724334
D(11,12,14,16) = -1.473783 -84.441552
D(11,40,8,41) = 2.093576 119.953087
D(11,41,8,40) = -2.093617 -119.955391
D(11,44,10,45) = 2.037597 116.745736
D(11,45,10,44) = -2.037613 -116.746621
D(12,11,8,40) = 1.763693 101.052174
D(12,11,8,41) = -0.330194 -18.918732
D(12,11,10,44) = 1.123084 64.347968
D(12,11,10,45) = -0.935098 -53.577169
D(12,11,40,41) = -1.081394 -61.959289
D(12,11,41,40) = 2.262555 129.634877
D(12,11,44,45) = -1.652071 -94.656710
D(12,11,45,44) = 1.793747 102.774117
D(12,14,15,20) = 3.000162 171.896624
D(12,14,15,46) = -0.141471 -8.105681
D(12,14,16,17) = 0.235649 13.501711
D(12,14,16,18) = -2.989209 -171.269057
D(13,12,11,40) = 0.592256 33.933768
D(13,12,11,41) = -0.167102 -9.574227
D(13,12,11,44) = -2.636255 -151.046302
D(13,12,11,45) = 2.707009 155.100167
D(13,12,14,15) = -1.200533 -68.785472
D(13,12,14,16) = 1.658912 95.048643
D(14,12,11,40) = -2.558584 -146.596042
D(14,12,11,41) = 2.965244 169.895963
D(14,12,11,44) = 0.496090 28.423888
D(14,12,11,45) = -0.443831 -25.429643
D(14,15,20,19) = -0.070948 -4.065005
D(14,15,20,21) = 3.097320 177.463388
D(14,16,18,19) = 0.074484 4.267595
D(14,16,18,47) = -3.067138 -175.734087
D(15,14,16,17) = 3.088127 176.936617
D(15,14,16,18) = -0.136732 -7.834151
D(15,20,19,18) = 0.009223 0.528438
D(15,20,19,48) = -3.132381 -179.472186
D(15,20,21,22) = 0.463875 26.578098
D(15,20,21,49) = 2.570298 147.267209
D(15,20,21,50) = -1.642578 -94.112798
D(16,14,15,20) = 0.133895 7.671596
D(16,14,15,46) = -3.007738 -172.330709
D(16,18,19,20) = -0.009345 -0.535438
D(16,18,19,48) = 3.132258 179.465186
D(17,16,18,19) = 3.134652 179.602344
D(17,16,18,47) = -0.006970 -0.399338
D(18,19,20,21) = 3.125056 179.052536
D(19,20,15,46) = 3.070685 175.937300
D(19,20,21,22) = -2.651897 -151.942525
D(19,20,21,49) = -0.545475 -31.253414
D(19,20,21,50) = 1.524834 87.366579
D(20,19,18,47) = 3.132277 179.466244
D(20,21,22,23) = 1.941083 111.215891
D(20,21,22,32) = -1.325611 -75.951898
D(20,21,49,50) = 2.057206 117.869213
D(20,21,49,51) = -1.824831 -104.555090
D(20,21,50,49) = -2.057213 -117.869604
D(21,20,15,46) = -0.044232 -2.534307
D(21,20,19,48) = -0.016547 -0.948088
D(21,22,23,24) = -0.073412 -4.206211
D(21,22,23,28) = 3.078354 176.376680
D(21,22,32,31) = -3.120563 -178.795075
D(21,22,32,55) = 3.078515 176.385911
D(21,49,51,24) = -0.379674 -21.753738
D(21,50,49,51) = -1.302281 -74.615203
D(22,21,49,50) = -2.057196 -117.868660
D(22,21,49,51) = 0.343953 19.707037
D(22,21,50,49) = 2.057177 117.867564
D(22,23,24,25) = -3.078338 -176.375762
D(22,23,24,51) = 0.063246 3.623730
D(22,23,28,27) = 3.079185 176.424331
D(22,23,28,29) = -0.048102 -2.756064
D(22,32,31,29) = 0.109292 6.261972
D(22,32,31,55) = -3.032355 -173.741123
D(22,32,55,29) = 0.170841 9.788443
D(22,32,55,31) = 0.170807 9.786546
D(23,22,21,49) = -0.165358 -9.474289
D(23,22,21,50) = -2.235653 -128.093468
D(23,22,32,31) = -0.096349 -5.520380
D(23,22,32,55) = -0.180456 -10.339394
D(23,24,25,26) = -0.048522 -2.780125
D(23,24,25,52) = 3.093082 177.220546
D(23,24,51,49) = 0.093631 5.364653
D(23,28,27,26) = 0.047841 2.741094
D(23,28,27,54) = -3.093770 -177.259990
D(23,28,29,30) = -3.108013 -178.076025
D(23,28,29,31) = 0.061756 3.538373
D(23,28,29,55) = 0.126491 7.247428
D(24,23,22,32) = -3.086620 -176.850313
D(24,23,28,27) = -0.052469 -3.006249
D(24,23,28,29) = 3.103429 177.813356
D(24,25,26,27) = 0.044840 2.569138
D(24,25,26,53) = -3.096713 -177.428597
D(24,51,49,50) = 0.377307 21.618122
D(25,24,23,28) = 0.052948 3.033713
D(25,24,51,49) = -3.047971 -174.635857
D(25,26,27,28) = -0.043777 -2.508236
D(25,26,27,54) = 3.097835 177.492848
D(26,25,24,51) = 3.093079 177.220383
D(26,27,28,29) = -3.108312 -178.093153
D(27,26,25,52) = -3.096764 -177.431533
D(27,28,29,30) = 0.048008 2.750673
D(27,28,29,31) = -3.065408 -175.634928
D(27,28,29,55) = -3.000673 -171.925873
D(28,23,22,32) = 0.065146 3.732578
D(28,23,24,51) = -3.088653 -176.966795
D(28,27,26,53) = 3.097776 177.489499
D(28,29,31,32) = -0.087700 -5.024819
D(28,29,31,55) = 3.053947 174.978277
D(28,29,55,31) = -0.132735 -7.605151
D(28,29,55,32) = -0.132769 -7.607078
D(29,28,27,54) = 0.033262 1.905763
D(29,31,32,55) = -3.141539 -179.996904
D(29,31,55,32) = 3.141538 179.996867
D(29,55,31,32) = -3.141538 -179.996867
D(29,55,32,31) = 0.000033 0.001897
D(30,29,31,32) = 3.080240 176.484751
D(30,29,31,55) = -0.061299 -3.512154
D(30,29,55,31) = 3.086673 176.853333
D(30,29,55,32) = 3.086639 176.851406
D(31,29,55,32) = -0.000034 -0.001927
D(32,22,21,49) = 2.851134 163.357922
D(32,22,21,50) = 0.780838 44.738743
D(32,31,29,55) = 3.141539 179.996905
D(33,1,2,35) = -2.461548 -141.036319
D(33,1,2,36) = -0.000796 -0.045588
D(33,1,3,37) = -0.001740 -0.099700
D(34,1,2,35) = 0.000708 0.040538
D(34,1,2,36) = 2.461460 141.031269
D(34,1,3,37) = -2.464055 -141.179936
D(35,2,3,37) = 2.464860 141.226081
D(36,2,3,37) = 0.004204 0.240845
D(38,6,7,39) = 2.101555 120.410204
D(38,6,9,42) = 2.159158 123.710654
D(38,6,9,43) = -2.066885 -118.423801
D(38,6,42,43) = -2.406776 -137.898110
D(38,6,43,42) = 2.467627 141.384609
D(38,7,6,39) = -2.101555 -120.410204
D(38,7,6,42) = -2.725527 -156.161183
D(38,7,6,43) = 2.435343 139.534869
D(38,7,8,40) = -1.237887 -70.925679
D(38,7,8,41) = 0.856029 49.046857
D(38,39,6,42) = -3.072823 -176.059762
D(38,39,6,43) = 2.393014 137.109575
D(39,6,9,42) = 1.539836 88.226097
D(39,6,9,43) = -2.686208 -153.908359
D(39,6,42,43) = -2.302559 -131.926938
D(39,6,43,42) = 1.183822 67.828021
D(39,7,6,42) = -0.623972 -35.750980
D(39,7,6,43) = -1.746288 -100.054927
D(39,7,8,40) = 2.943714 168.662384
D(39,7,8,41) = -1.245556 -71.365080
D(39,38,6,42) = 0.132968 7.618494
D(39,38,6,43) = -1.760791 -100.885875
D(40,8,11,41) = 2.093887 119.970906
D(40,8,11,44) = -1.973050 -113.047431
D(40,8,11,45) = -0.821550 -47.071360
D(40,11,8,41) = -2.093887 -119.970906
D(40,11,10,44) = -2.552412 -146.242411
D(40,11,10,45) = 1.672592 95.832453
D(40,11,44,45) = 1.389021 79.585049
D(40,11,45,44) = -2.248165 -128.810363
D(40,41,11,44) = -1.945768 -111.484273
D(40,41,11,45) = -0.095669 -5.481424
D(41,8,11,44) = 2.216248 126.981663
D(41,8,11,45) = -2.915438 -167.042266
D(41,11,10,44) = -1.733761 -99.337205
D(41,11,10,45) = 2.491242 142.737658
D(41,11,44,45) = 2.681113 153.616432
D(41,11,45,44) = -2.169892 -124.325628
D(41,40,11,44) = 2.168797 124.262912
D(41,40,11,45) = 3.105416 177.927211
D(42,6,9,43) = 2.057142 117.865544
D(42,9,6,43) = -2.057142 -117.865544
D(42,9,10,44) = -0.438766 -25.139436
D(42,9,10,45) = 1.619327 92.780582
D(43,9,10,44) = -2.495899 -143.004478
D(43,9,10,45) = -0.437806 -25.084460
D(44,10,11,45) = 2.058182 117.925137
D(44,11,10,45) = -2.058182 -117.925137
D(47,18,19,48) = -0.009305 -0.533131
D(50,21,49,51) = 2.401149 137.575697
D(51,24,25,52) = -0.048502 -2.778946
D(52,25,26,53) = 0.044868 2.570733
D(53,26,27,54) = -0.043798 -2.509417
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 7.69937 1.00000 1
1 3.59322 1.74120 1
2 1.67624 2.72764 1
3 0.89170 3.73432 1
4 0.61043 4.53592 1
5 0.51896 4.99225 1
6 0.50086 5.10741 1
7 0.50000 5.11316 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0837567276
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.487545 -0.019431 -0.006127 1.481418
2 R(1,3) = 1.490861 0.027433 0.009683 1.500544
3 R(1,33) = 1.100002 -0.132030 -0.007334 1.092668
4 R(1,34) = 1.100003 -0.158750 -0.012055 1.087948
5 R(2,3) = 1.488310 0.084496 0.003024 1.491334
6 R(2,35) = 1.100040 -0.143689 -0.009579 1.090462
7 R(2,36) = 1.099971 -0.130450 -0.007932 1.092039
8 R(3,4) = 1.586192 -0.422833 -0.030367 1.555825
9 R(3,37) = 1.100055 -0.159561 -0.010058 1.089997
10 R(4,5) = 1.286268 -1.125835 -0.051893 1.234374
11 R(4,6) = 1.483589 -0.790950 -0.050120 1.433469
12 R(6,7) = 1.442723 0.044515 0.009887 1.452610
13 R(6,9) = 1.463648 -0.004087 -0.006705 1.456943
14 R(7,8) = 1.485921 0.155662 0.017570 1.503491
15 R(7,38) = 1.099960 -0.138249 -0.008599 1.091361
16 R(7,39) = 1.099986 -0.065478 -0.004351 1.095636
17 R(8,11) = 1.432788 0.101703 0.011120 1.443908
18 R(8,40) = 1.100030 -0.064894 -0.004287 1.095743
19 R(8,41) = 1.100041 -0.131310 -0.008797 1.091244
20 R(9,10) = 1.516328 0.183324 0.000527 1.516855
21 R(9,42) = 1.099944 -0.087203 -0.005228 1.094716
22 R(9,43) = 1.099968 -0.084930 -0.005502 1.094466
23 R(10,11) = 1.457175 0.033191 -0.000527 1.456648
24 R(10,44) = 1.100007 -0.083722 -0.005288 1.094719
25 R(10,45) = 1.100045 -0.093492 -0.006570 1.093475
26 R(11,12) = 1.470877 -0.714994 -0.044001 1.426876
27 R(12,13) = 1.222322 -0.441617 -0.018549 1.203772
28 R(12,14) = 1.528098 -0.135511 -0.008300 1.519798
29 R(14,15) = 1.443254 -0.320947 -0.016877 1.426376
30 R(14,16) = 1.409720 -0.383914 -0.020837 1.388883
31 R(15,20) = 1.365125 0.068185 0.004055 1.369180
32 R(15,46) = 1.080029 -0.077610 -0.005088 1.074941
33 R(16,17) = 1.350309 -0.199343 -0.010191 1.340118
34 R(16,18) = 1.415243 -0.246179 -0.015277 1.399966
35 R(18,19) = 1.411199 -0.307776 -0.018800 1.392399
36 R(18,47) = 1.080033 -0.043745 -0.002859 1.077174
37 R(19,20) = 1.433667 -0.265367 -0.015896 1.417771
38 R(19,48) = 1.079976 -0.034974 -0.002272 1.077704
39 R(20,21) = 1.543463 -0.049653 -0.003965 1.539498
40 R(21,22) = 1.549113 -0.176687 -0.012743 1.536370
41 R(21,49) = 1.100026 -0.130065 -0.007482 1.092543
42 R(21,50) = 1.100061 -0.103234 -0.007297 1.092763
43 R(22,23) = 1.453067 0.083534 0.002330 1.455397
44 R(22,32) = 1.338889 -0.716099 -0.034901 1.303988
45 R(23,24) = 1.470099 -0.444664 -0.030739 1.439360
46 R(23,28) = 1.414244 -0.232565 -0.017405 1.396840
47 R(24,25) = 1.408129 -0.291925 -0.018863 1.389267
48 R(24,51) = 1.079959 -0.063517 -0.004314 1.075645
49 R(25,26) = 1.413648 -0.162344 -0.009391 1.404258
50 R(25,52) = 1.079951 -0.035669 -0.002078 1.077873
51 R(26,27) = 1.433081 -0.475877 -0.026703 1.406377
52 R(26,53) = 1.079986 -0.036728 -0.002730 1.077257
53 R(27,28) = 1.439550 -0.353759 -0.018575 1.420975
54 R(27,54) = 1.080001 -0.056405 -0.003877 1.076124
55 R(28,29) = 1.449126 0.006739 -0.000345 1.448781
56 R(29,30) = 1.232979 -0.337364 -0.013727 1.219252
57 R(29,31) = 1.350716 0.020181 0.000340 1.351056
58 R(31,32) = 1.405210 -0.399305 -0.012969 1.392241
59 R(31,55) = 0.999996 -0.083832 -0.005700 0.994297
60 B(1,2,3) = 60.130458 -0.000020 0.500074 60.630532
61 B(1,2,35) = 119.978570 -0.000103 -0.390124 119.588446
62 B(1,2,36) = 119.977884 -0.000184 -0.237444 119.740440
63 B(1,3,2) = 59.909323 -0.000285 -0.551440 59.357883
64 B(1,3,4) = 113.833943 0.000411 1.146238 114.980181
65 B(1,3,37) = 119.821825 0.000051 0.017082 119.838907
66 B(2,1,3) = 59.960219 0.000305 0.051366 60.011585
67 B(2,1,33) = 120.004133 -0.000337 -0.728988 119.275144
68 B(2,1,34) = 120.008911 -0.000187 0.226040 120.234951
69 B(2,3,4) = 112.596661 0.000424 1.026991 113.623652
70 B(2,3,37) = 119.878165 0.000026 -0.197980 119.680185
71 B(3,1,33) = 120.004880 -0.000316 -0.388424 119.616456
72 B(3,1,34) = 120.010231 -0.000319 0.082840 120.093071
73 B(3,2,35) = 119.976469 -0.000187 -0.596185 119.380284
74 B(3,2,36) = 119.976610 -0.000175 -0.393141 119.583469
75 B(3,4,5) = 121.958407 -0.000032 1.179990 123.138397
76 B(3,4,6) = 120.005444 -0.001072 -4.498228 115.507216
77 B(4,3,37) = 117.866237 -0.000445 -0.997254 116.868983
78 B(4,6,7) = 118.638130 0.000585 5.265305 123.903435
79 B(4,6,9) = 127.390403 -0.001612 -6.047255 121.343148
80 B(5,4,6) = 118.034446 0.001103 3.312441 121.346886
81 B(6,7,8) = 108.139415 -0.000212 0.345554 108.484969
82 B(6,7,38) = 109.802203 0.000192 -0.010442 109.791761
83 B(6,7,39) = 109.803198 -0.000133 -0.481920 109.321278
84 B(6,9,10) = 116.876026 -0.000607 -0.198304 116.677723
85 B(6,9,42) = 107.587521 0.000424 0.465071 108.052592
86 B(6,9,43) = 107.590339 0.000335 -0.045973 107.544366
87 B(7,6,9) = 113.949142 0.001029 0.790238 114.739380
88 B(7,8,11) = 109.568776 -0.000681 -0.817890 108.750886
89 B(7,8,40) = 109.446711 0.000086 -0.081263 109.365448
90 B(7,8,41) = 109.447423 0.000433 0.775866 110.223289
91 B(8,7,38) = 109.804463 0.000207 0.764874 110.569337
92 B(8,7,39) = 109.803694 0.000138 -0.500964 109.302731
93 B(8,11,10) = 115.936182 0.000881 0.746208 116.682390
94 B(8,11,12) = 117.794937 0.000772 5.814232 123.609169
95 B(9,10,11) = 116.641031 -0.000366 0.358288 116.999319
96 B(9,10,44) = 107.648508 0.000196 0.034375 107.682882
97 B(9,10,45) = 107.648441 -0.000124 -0.252324 107.396116
98 B(10,9,42) = 107.589191 -0.000162 -0.554536 107.034655
99 B(10,9,43) = 107.587714 0.000342 0.645982 108.233696
100 B(10,11,12) = 126.268195 -0.001653 -6.559828 119.708366
101 B(11,8,40) = 109.447614 0.000121 -0.212817 109.234797
102 B(11,8,41) = 109.443853 0.000339 0.702885 110.146738
103 B(11,10,44) = 107.654014 0.000290 -0.049025 107.604989
104 B(11,10,45) = 107.652614 0.000317 0.174409 107.827023
105 B(11,12,13) = 117.820865 0.001543 4.929834 122.750699
106 B(11,12,14) = 128.974273 -0.003788 -10.650617 118.323656
107 B(12,14,15) = 116.870726 0.000530 2.275774 119.146500
108 B(12,14,16) = 121.724183 -0.000216 0.620051 122.344234
109 B(13,12,14) = 113.203030 0.002246 5.722535 118.925565
110 B(14,15,20) = 119.295515 0.000378 1.572982 120.868497
111 B(14,15,46) = 120.352660 -0.000538 -1.897074 118.455585
112 B(14,16,17) = 120.515767 -0.000585 -2.123027 118.392740
113 B(14,16,18) = 121.072554 0.000525 0.946021 122.018575
114 B(15,14,16) = 119.411869 -0.000238 -2.315831 117.096038
115 B(15,20,19) = 121.025679 -0.001049 -0.076594 120.949085
116 B(15,20,21) = 121.248688 0.001172 2.754830 124.003518
117 B(16,18,19) = 118.218962 0.000254 1.688853 119.907815
118 B(16,18,47) = 120.890690 -0.000336 0.150857 121.041546
119 B(17,16,18) = 118.245278 0.000074 1.095590 119.340868
120 B(18,19,20) = 120.516566 0.000165 -1.953109 118.563457
121 B(18,19,48) = 119.742273 -0.000141 1.329533 121.071806
122 B(19,18,47) = 120.890348 0.000081 -1.844931 119.045417
123 B(19,20,21) = 117.708764 -0.000121 -2.663821 115.044943
124 B(20,15,46) = 120.351825 0.000160 0.295203 120.647028
125 B(20,19,48) = 119.741161 -0.000024 0.621683 120.362845
126 B(20,21,22) = 114.144331 0.000704 -0.883935 113.260396
127 B(20,21,49) = 108.291556 -0.000266 2.049930 110.341486
128 B(20,21,50) = 108.290932 0.000112 -1.629645 106.661286
129 B(21,22,23) = 124.723103 -0.000456 -5.623241 119.099862
130 B(21,22,32) = 116.028610 -0.001146 1.427743 117.456353
131 B(22,21,49) = 108.289637 -0.000039 -2.100439 106.189198
132 B(22,21,50) = 108.291390 -0.000365 2.753060 111.044450
133 B(22,23,24) = 121.943620 0.000766 1.078553 123.022173
134 B(22,23,28) = 118.355213 -0.000242 -0.269119 118.086094
135 B(22,32,31) = 123.670524 -0.001543 -4.736617 118.933907
136 B(23,22,32) = 118.869964 0.001617 4.229120 123.099085
137 B(23,24,25) = 119.687808 -0.000022 2.312568 122.000376
138 B(23,24,51) = 120.155302 0.000116 -0.848185 119.307117
139 B(23,28,27) = 120.024238 0.000705 -1.101066 118.923172
140 B(23,28,29) = 119.106310 -0.000393 -2.194241 116.912069
141 B(24,23,28) = 119.698618 -0.000524 -0.806885 118.891733
142 B(24,25,26) = 120.054990 0.000278 -1.469302 118.585688
143 B(24,25,52) = 119.974151 -0.000155 2.455215 122.429365
144 B(25,24,51) = 120.156890 -0.000094 -1.465055 118.691835
145 B(25,26,27) = 121.294941 -0.000398 -0.938157 120.356784
146 B(25,26,53) = 119.352268 0.000299 -1.422886 117.929382
147 B(26,25,52) = 119.970860 -0.000124 -0.985920 118.984940
148 B(26,27,28) = 119.122136 -0.000029 2.014174 121.136310
149 B(26,27,54) = 120.436324 0.000236 -0.720205 119.716119
150 B(27,26,53) = 119.352790 0.000099 2.361043 121.713833
151 B(27,28,29) = 120.864286 -0.000312 3.296729 124.161015
152 B(28,27,54) = 120.441539 -0.000208 -1.294593 119.146946
153 B(28,29,30) = 123.114382 0.000247 -0.220617 122.893765
154 B(28,29,31) = 120.469784 -0.002688 0.344605 120.814389
155 B(29,31,32) = 119.197196 0.003262 2.589992 121.787188
156 B(29,31,55) = 120.399931 -0.001173 0.129217 120.529148
157 B(30,29,31) = 116.397503 0.002443 -0.122938 116.274566
158 B(32,31,55) = 120.402872 -0.002089 -2.720556 117.682316
159 B(33,1,34) = 109.470216 0.000585 0.473111 109.943327
160 B(35,2,36) = 109.473316 0.000405 0.786789 110.260104
161 B(38,7,39) = 109.470233 -0.000189 -0.121325 109.348908
162 B(40,8,41) = 109.472928 -0.000299 -0.371882 109.101046
163 B(42,9,43) = 109.475334 -0.000349 -0.339873 109.135461
164 B(44,10,45) = 109.468236 -0.000334 -0.310031 109.158205
165 B(49,21,50) = 109.470205 -0.000173 -0.129388 109.340817
166 D(1,2,3,4) = 105.348737 0.000047 0.710914 106.059651
167 D(1,2,3,37) = -109.266089 0.000015 0.117267 -109.148822
168 D(1,3,2,35) = -109.507830 0.000013 0.034567 -109.473263
169 D(1,3,2,36) = 109.506934 -0.000037 0.070459 109.577393
170 D(1,3,4,5) = 7.194332 0.000016 0.249062 7.443395
171 D(1,3,4,6) = -173.289965 -0.000008 -0.252213 -173.542178
172 D(2,1,3,4) = -103.268185 -0.000050 -0.491058 -103.759243
173 D(2,1,3,37) = 109.358350 -0.000024 -0.472834 108.885516
174 D(2,3,1,33) = -109.458050 0.000036 0.711210 -108.746839
175 D(2,3,1,34) = 109.461715 0.000006 0.264140 109.725854
176 D(2,3,4,5) = -58.611398 0.000036 0.255375 -58.356024
177 D(2,3,4,6) = 120.904305 0.000012 -0.245901 120.658404
178 D(3,1,2,35) = 109.504409 -0.000045 -0.367138 109.137271
179 D(3,1,2,36) = -109.504859 0.000034 0.180605 -109.324254
180 D(3,2,1,33) = 109.459271 -0.000029 -0.153685 109.305586
181 D(3,2,1,34) = -109.463871 0.000044 -0.030547 -109.494418
182 D(3,4,6,7) = 179.551293 0.000019 0.800029 180.351322
183 D(3,4,6,9) = 1.382369 -0.000003 0.404551 1.786920
184 D(4,3,1,33) = 147.273765 -0.000013 0.220152 147.493918
185 D(4,3,1,34) = 6.193529 -0.000044 -0.226918 5.966611
186 D(4,3,2,35) = -4.159093 0.000060 0.745481 -3.413612
187 D(4,3,2,36) = -145.144329 0.000010 0.781373 -144.362956
188 D(4,6,7,8) = -127.274491 -0.000003 -0.989855 -128.264345
189 D(4,6,7,38) = -7.479416 0.000051 0.146549 -7.332867
190 D(4,6,7,39) = 112.930788 0.000006 -0.309517 112.621270
191 D(4,6,9,10) = 173.414009 0.000070 0.950246 174.364255
192 D(4,6,9,42) = -65.518899 0.000003 0.453472 -65.065427
193 D(4,6,9,43) = 52.346645 0.000001 0.274822 52.621467
194 D(5,4,3,37) = 155.248377 0.000029 0.557465 155.805842
195 D(5,4,6,7) = -0.914221 -0.000005 0.299222 -0.614999
196 D(5,4,6,9) = -179.083145 -0.000027 -0.096256 -179.179401
197 D(6,4,3,37) = -25.235919 0.000005 0.056189 -25.179730
198 D(6,7,8,11) = -71.147844 0.000138 1.652094 -69.495750
199 D(6,7,8,40) = 48.867974 0.000088 0.851119 49.719093
200 D(6,7,8,41) = 168.840510 0.000077 0.820922 169.661432
201 D(6,9,10,11) = -25.114154 -0.000068 -0.108510 -25.222664
202 D(6,9,10,44) = 95.926777 -0.000003 0.096998 96.023775
203 D(6,9,10,45) = -146.153205 -0.000084 -0.381165 -146.534370
204 D(7,6,9,10) = -4.827551 0.000050 0.503707 -4.323844
205 D(7,6,9,42) = 116.239541 -0.000017 0.006932 116.246473
206 D(7,6,9,43) = -125.894915 -0.000019 -0.171717 -126.066633
207 D(7,8,11,10) = 40.785168 -0.000033 -0.636835 40.148333
208 D(7,8,11,12) = -138.932560 -0.000045 -0.819158 -139.751718
209 D(8,7,6,9) = 51.133705 0.000005 -0.748033 50.385672
210 D(8,11,10,9) = 5.695696 0.000021 -0.133126 5.562570
211 D(8,11,10,44) = -115.342324 -0.000033 -0.382346 -115.724670
212 D(8,11,10,45) = 126.732540 -0.000017 -0.084139 126.648401
213 D(8,11,12,13) = -0.252786 -0.000011 0.796118 0.543332
214 D(8,11,12,14) = 179.217404 0.000024 1.430125 180.647529
215 D(9,6,7,38) = 170.928780 0.000059 0.388371 171.317150
216 D(9,6,7,39) = -68.661016 0.000014 -0.067696 -68.728712
217 D(9,10,11,12) = -174.614013 0.000035 0.080745 -174.533268
218 D(10,11,8,40) = -79.230098 0.000021 0.081908 -79.148190
219 D(10,11,8,41) = 160.798996 0.000040 0.239241 161.038237
220 D(10,11,12,13) = -179.937945 -0.000026 0.584097 -179.353848
221 D(10,11,12,14) = -0.467755 0.000009 1.218104 0.750349
222 D(11,8,7,38) = 169.058503 0.000086 0.995780 170.054283
223 D(11,8,7,39) = 48.646566 0.000090 0.983736 49.630302
224 D(11,10,9,42) = -146.180367 -0.000073 -0.151608 -146.331976
225 D(11,10,9,43) = 95.954591 -0.000001 0.203316 96.157907
226 D(11,12,14,15) = 111.724334 -0.000013 -0.556050 111.168284
227 D(11,12,14,16) = -84.441552 0.000049 1.642106 -82.799446
228 D(12,11,8,40) = 101.052174 0.000010 -0.100416 100.951759
229 D(12,11,8,41) = -18.918732 0.000029 0.056917 -18.861815
230 D(12,11,10,44) = 64.347968 -0.000019 -0.168475 64.179493
231 D(12,11,10,45) = -53.577169 -0.000002 0.129732 -53.447436
232 D(12,14,15,20) = 171.896624 -0.000005 3.795463 175.692086
233 D(12,14,15,46) = -8.105681 0.000002 1.855133 -6.250548
234 D(12,14,16,17) = 13.501711 -0.000065 -2.601448 10.900264
235 D(12,14,16,18) = -171.269057 -0.000021 -3.590548 -174.859605
236 D(13,12,14,15) = -68.785472 0.000020 0.053879 -68.731592
237 D(13,12,14,16) = 95.048643 0.000082 2.252035 97.300678
238 D(14,15,20,19) = -4.065005 0.000029 -0.674393 -4.739398
239 D(14,15,20,21) = 177.463388 0.000011 -1.604196 175.859192
240 D(14,16,18,19) = 4.267595 -0.000037 -0.318543 3.949052
241 D(14,16,18,47) = -175.734087 -0.000036 0.522375 -175.211712
242 D(15,14,16,17) = 176.936617 0.000025 0.265770 177.202388
243 D(15,14,16,18) = -7.834151 0.000070 -0.723330 -8.557480
244 D(15,20,19,18) = 0.528438 -0.000003 -0.696974 -0.168536
245 D(15,20,19,48) = -179.472186 -0.000004 -0.201296 -179.673483
246 D(15,20,21,22) = 26.578098 0.000006 4.104025 30.682124
247 D(15,20,21,49) = 147.267209 0.000056 2.297806 149.565015
248 D(15,20,21,50) = -94.112798 -0.000011 2.340080 -91.772718
249 D(16,14,15,20) = 7.671596 -0.000065 1.262649 8.934245
250 D(16,14,15,46) = -172.330709 -0.000058 -0.677680 -173.008389
251 D(16,18,19,20) = -0.535438 0.000008 1.174982 0.639545
252 D(16,18,19,48) = 179.465186 0.000009 0.675651 180.140838
253 D(17,16,18,19) = 179.602344 -0.000001 -1.466127 178.136217
254 D(17,16,18,47) = -0.399338 0.000001 -0.625209 -1.024547
255 D(18,19,20,21) = 179.052536 0.000020 0.231196 179.283732
256 D(19,20,15,46) = 175.937300 0.000022 1.308546 177.245845
257 D(19,20,21,22) = -151.942525 -0.000009 3.191291 -148.751233
258 D(19,20,21,49) = -31.253414 0.000041 1.385072 -29.868342
259 D(19,20,21,50) = 87.366579 -0.000026 1.427346 88.793925
260 D(20,19,18,47) = 179.466244 0.000006 0.350808 179.817053
261 D(20,21,22,23) = 111.215891 -0.000078 1.307882 112.523773
262 D(20,21,22,32) = -75.951898 -0.000021 1.945769 -74.006129
263 D(21,20,15,46) = -2.534307 0.000003 0.378743 -2.155564
264 D(21,20,19,48) = -0.948088 0.000018 0.726873 -0.221215
265 D(21,22,23,24) = -4.206211 -0.000008 1.043982 -3.162229
266 D(21,22,23,28) = 176.376680 0.000004 0.464197 176.840877
267 D(21,22,32,31) = -178.795075 0.000026 -0.317604 -179.112679
268 D(22,23,24,25) = -176.375762 -0.000020 -0.921518 -177.297281
269 D(22,23,24,51) = 3.623730 -0.000019 -0.618831 3.004899
270 D(22,23,28,27) = 176.424331 0.000017 0.792268 177.216599
271 D(22,23,28,29) = -2.756064 0.000018 0.647126 -2.108938
272 D(22,32,31,29) = 6.261972 -0.000011 0.568872 6.830844
273 D(22,32,31,55) = -173.741123 -0.000036 0.151483 -173.589640
274 D(23,22,21,49) = -9.474289 -0.000099 0.747166 -8.727123
275 D(23,22,21,50) = -128.093468 -0.000000 0.601894 -127.491575
276 D(23,22,32,31) = -5.520380 0.000047 -0.404475 -5.924855
277 D(23,24,25,26) = -2.780125 0.000024 0.310442 -2.469682
278 D(23,24,25,52) = 177.220546 0.000018 0.278646 177.499192
279 D(23,28,27,26) = 2.741094 -0.000021 0.091300 2.832394
280 D(23,28,27,54) = -177.259990 -0.000015 -0.195943 -177.455933
281 D(23,28,29,30) = -178.076025 -0.000003 -0.376964 -178.452989
282 D(23,28,29,31) = 3.538373 -0.000032 -0.422232 3.116141
283 D(24,23,22,32) = -176.850313 -0.000025 0.606717 -176.243596
284 D(24,23,28,27) = -3.006249 0.000027 0.225822 -2.780427
285 D(24,23,28,29) = 177.813356 0.000028 0.080680 177.894036
286 D(24,25,26,27) = 2.569138 -0.000024 -0.154488 2.414650
287 D(24,25,26,53) = -177.428597 -0.000020 -0.152401 -177.580998
288 D(25,24,23,28) = 3.033713 -0.000033 -0.334122 2.699590
289 D(25,26,27,28) = -2.508236 0.000026 -0.137870 -2.646106
290 D(25,26,27,54) = 177.492848 0.000020 0.150993 177.643842
291 D(26,25,24,51) = 177.220383 0.000023 0.009548 177.229932
292 D(26,27,28,29) = -178.093153 -0.000022 0.198720 -177.894433
293 D(27,26,25,52) = -177.431533 -0.000018 -0.123783 -177.555316
294 D(27,28,29,30) = 2.750673 -0.000004 -0.490231 2.260442
295 D(27,28,29,31) = -175.634928 -0.000033 -0.535500 -176.170428
296 D(28,23,22,32) = 3.732578 -0.000012 0.026932 3.759509
297 D(28,23,24,51) = -176.966795 -0.000032 -0.031435 -176.998230
298 D(28,27,26,53) = 177.489499 0.000021 -0.140124 177.349375
299 D(28,29,31,32) = -5.024819 0.000004 -0.435427 -5.460246
300 D(28,29,31,55) = 174.978277 0.000029 -0.006241 174.972036
301 D(29,28,27,54) = 1.905763 -0.000016 -0.088523 1.817240
302 D(30,29,31,32) = 176.484751 -0.000017 -0.475642 176.009108
303 D(30,29,31,55) = -3.512154 0.000008 -0.046456 -3.558610
304 D(32,22,21,49) = 163.357922 -0.000042 1.385053 164.742975
305 D(32,22,21,50) = 44.738743 0.000057 1.239781 45.978523
306 D(33,1,2,35) = -141.036319 -0.000074 -0.520823 -141.557142
307 D(33,1,2,36) = -0.045588 0.000005 0.026920 -0.018668
308 D(33,1,3,37) = -0.099700 0.000012 0.238376 0.138676
309 D(34,1,2,35) = 0.040538 -0.000001 -0.397685 -0.357147
310 D(34,1,2,36) = 141.031269 0.000077 0.150058 141.181328
311 D(34,1,3,37) = -141.179936 -0.000018 -0.208694 -141.388630
312 D(35,2,3,37) = 141.226081 0.000028 0.151834 141.377915
313 D(36,2,3,37) = 0.240845 -0.000023 0.187726 0.428570
314 D(38,7,8,40) = -70.925679 0.000037 0.194805 -70.730874
315 D(38,7,8,41) = 49.046857 0.000026 0.164608 49.211465
316 D(39,7,8,40) = 168.662384 0.000040 0.182761 168.845145
317 D(39,7,8,41) = -71.365080 0.000029 0.152564 -71.212516
318 D(42,9,10,44) = -25.139436 -0.000007 0.053899 -25.085537
319 D(42,9,10,45) = 92.780582 -0.000089 -0.424264 92.356318
320 D(43,9,10,44) = -143.004478 0.000065 0.408824 -142.595654
321 D(43,9,10,45) = -25.084460 -0.000017 -0.069339 -25.153799
322 D(47,18,19,48) = -0.533131 0.000008 -0.148523 -0.681654
323 D(51,24,25,52) = -2.778946 0.000017 -0.022248 -2.801194
324 D(52,25,26,53) = 2.570733 -0.000014 -0.121697 2.449035
325 D(53,26,27,54) = -2.509417 0.000015 0.148739 -2.360678
326 R(15,32) = 3.105148 0.010061 0.006714 3.111862
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
--------------------------------------------------------------------------------------------- ~
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~
--------------------------------------------------------------------------------------------- ~
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~
--------------------------------------------------------------------------------------------- ~
1 -1464.21514101 -1.46e+03 1.37e-01 1.67e-02 o 1.86e-01 2.89e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6487808609 44.5171687685 29.9029085005
C 20.7603371207 44.8928442955 28.9985245032
C 20.6695613196 43.4924847313 29.5033315139
C 20.1915004342 42.4726126359 28.4300607347
O 19.1120789703 42.5707884389 27.8393916132
N 21.1030269399 41.4036434493 28.1450028110
C 20.8451645500 40.3568242309 27.1714774143
C 21.0616013092 39.0250812761 27.8348784369
C 22.3692007662 41.2778199155 28.8546900530
C 23.1920970854 40.0370264791 28.5646519837
N 22.4720746494 38.8605551270 28.0963506877
C 23.1700019793 37.6288662356 27.9179843686
O 22.6321883570 36.6268563686 27.5232682918
C 24.6537964294 37.5870725225 28.2441631253
C 25.0962670579 36.8339074506 29.3717763294
C 25.6244703824 38.0089096861 27.3448067706
F 25.2318968507 38.6691912051 26.2467039931
C 26.9921472058 37.8700224683 27.6095254994
C 27.4127894866 37.2201418929 28.7668895664
C 26.4307414935 36.6998713921 29.6472168417
C 26.9852202586 35.9830412831 30.8917098488
C 26.0841403755 34.8410061863 31.3859212230
C 26.5595951353 33.4692876697 31.2833893673
C 27.8166933987 33.1181166023 30.6766437872
C 28.2249741292 31.7971848640 30.5405985346
C 27.4035514899 30.7832138643 31.0593152402
C 26.1709728483 31.1028358244 31.6563818437
C 25.7524030002 32.4531329028 31.8001401634
C 24.5188573756 32.8584310424 32.4428407439
O 23.7473628271 32.0652488223 32.9549288352
N 24.1495463516 34.1576382952 32.4748286034
N 24.9799761688 35.1680966149 31.9976549721
H 19.6399047117 44.9000207386 30.9262700402
H 18.6316116613 44.4510029586 29.5226189997
H 20.5537445954 45.0970891268 27.9474726788
H 21.5566729936 45.5461465348 29.3612839056
H 21.3938583219 43.1345036639 30.2349986351
H 19.8214452298 40.4394707239 26.8023742498
H 21.5428469862 40.4615125817 26.3332068739
H 20.5131354019 38.9980938533 28.7830926800
H 20.7022402414 38.2202921554 27.1914591789
H 22.9899666690 42.1418455197 28.5967912255
H 22.1501916969 41.3006126744 29.9267775318
H 23.9308078282 40.2990798890 27.8004238210
H 23.7115746161 39.7660709863 29.4879146229
H 24.3566979457 36.3994973618 30.0197147996
H 27.7316573631 38.2709097311 26.9366818456
H 28.4607294349 37.1046846514 28.9903573402
H 27.9549322958 35.5315088830 30.6693864646
H 27.1099249263 36.7465333630 31.6635003726
H 28.4655909233 33.8985066815 30.3203623128
H 29.1463489234 31.5243368529 30.0523025223
H 27.7490615719 29.7656965288 30.9833992966
H 25.5323727990 30.3149995488 32.0163080895
H 23.2680622558 34.4230544495 32.8505493116
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.648780860898 44.517168768484 29.902908500465
C 20.760337120712 44.892844295511 28.998524503180
C 20.669561319632 43.492484731272 29.503331513852
C 20.191500434208 42.472612635922 28.430060734700
O 19.112078970349 42.570788438874 27.839391613182
N 21.103026939875 41.403643449303 28.145002811005
C 20.845164550039 40.356824230920 27.171477414346
C 21.061601309214 39.025081276120 27.834878436852
C 22.369200766182 41.277819915481 28.854690053029
C 23.192097085374 40.037026479133 28.564651983714
N 22.472074649437 38.860555127014 28.096350687690
C 23.170001979322 37.628866235565 27.917984368624
O 22.632188357046 36.626856368624 27.523268291850
C 24.653796429371 37.587072522499 28.244163125262
C 25.096267057920 36.833907450645 29.371776329358
C 25.624470382357 38.008909686123 27.344806770588
F 25.231896850716 38.669191205143 26.246703993130
C 26.992147205788 37.870022468268 27.609525499355
C 27.412789486599 37.220141892882 28.766889566371
C 26.430741493524 36.699871392069 29.647216841696
C 26.985220258620 35.983041283103 30.891709848800
C 26.084140375525 34.841006186272 31.385921223046
C 26.559595135320 33.469287669745 31.283389367343
C 27.816693398697 33.118116602311 30.676643787245
C 28.224974129192 31.797184864045 30.540598534596
C 27.403551489855 30.783213864297 31.059315240211
C 26.170972848279 31.102835824405 31.656381843712
C 25.752403000250 32.453132902785 31.800140163383
C 24.518857375612 32.858431042390 32.442840743930
O 23.747362827067 32.065248822313 32.954928835235
N 24.149546351648 34.157638295202 32.474828603436
N 24.979976168796 35.168096614868 31.997654972103
H 19.639904711699 44.900020738628 30.926270040218
H 18.631611661282 44.451002958649 29.522618999719
H 20.553744595373 45.097089126788 27.947472678810
H 21.556672993646 45.546146534833 29.361283905553
H 21.393858321917 43.134503663863 30.234998635102
H 19.821445229846 40.439470723927 26.802374249770
H 21.542846986168 40.461512581740 26.333206873943
H 20.513135401863 38.998093853254 28.783092679956
H 20.702240241435 38.220292155447 27.191459178850
H 22.989966669008 42.141845519700 28.596791225521
H 22.150191696858 41.300612674390 29.926777531829
H 23.930807828211 40.299079889013 27.800423821035
H 23.711574616121 39.766070986268 29.487914622916
H 24.356697945744 36.399497361798 30.019714799650
H 27.731657363066 38.270909731111 26.936681845647
H 28.460729434896 37.104684651380 28.990357340231
H 27.954932295765 35.531508883048 30.669386464593
H 27.109924926258 36.746533363003 31.663500372644
H 28.465590923320 33.898506681528 30.320362312771
H 29.146348923371 31.524336852941 30.052302522319
H 27.749061571866 29.765696528819 30.983399296622
H 25.532372799034 30.314999548794 32.016308089453
H 23.268062255829 34.423054449491 32.850549311561
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:12:07 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.648780860898 44.517168768484 29.902908500465 12.000000000000
C 20.760337120712 44.892844295511 28.998524503180 12.000000000000
C 20.669561319632 43.492484731272 29.503331513852 12.000000000000
C 20.191500434208 42.472612635922 28.430060734700 12.000000000000
O 19.112078970349 42.570788438874 27.839391613182 15.994914619560
N 21.103026939875 41.403643449303 28.145002811005 14.003074004780
C 20.845164550039 40.356824230920 27.171477414346 12.000000000000
C 21.061601309214 39.025081276120 27.834878436852 12.000000000000
C 22.369200766182 41.277819915481 28.854690053029 12.000000000000
C 23.192097085374 40.037026479133 28.564651983714 12.000000000000
N 22.472074649437 38.860555127014 28.096350687690 14.003074004780
C 23.170001979322 37.628866235565 27.917984368624 12.000000000000
O 22.632188357046 36.626856368624 27.523268291850 15.994914619560
C 24.653796429371 37.587072522499 28.244163125262 12.000000000000
C 25.096267057920 36.833907450645 29.371776329358 12.000000000000
C 25.624470382357 38.008909686123 27.344806770588 12.000000000000
F 25.231896850716 38.669191205143 26.246703993130 18.998403224000
C 26.992147205788 37.870022468268 27.609525499355 12.000000000000
C 27.412789486599 37.220141892882 28.766889566371 12.000000000000
C 26.430741493524 36.699871392069 29.647216841696 12.000000000000
C 26.985220258620 35.983041283103 30.891709848800 12.000000000000
C 26.084140375525 34.841006186272 31.385921223046 12.000000000000
C 26.559595135320 33.469287669745 31.283389367343 12.000000000000
C 27.816693398697 33.118116602311 30.676643787245 12.000000000000
C 28.224974129192 31.797184864045 30.540598534596 12.000000000000
C 27.403551489855 30.783213864297 31.059315240211 12.000000000000
C 26.170972848279 31.102835824405 31.656381843712 12.000000000000
C 25.752403000250 32.453132902785 31.800140163383 12.000000000000
C 24.518857375612 32.858431042390 32.442840743930 12.000000000000
O 23.747362827067 32.065248822313 32.954928835235 15.994914619560
N 24.149546351648 34.157638295202 32.474828603436 14.003074004780
N 24.979976168796 35.168096614868 31.997654972103 14.003074004780
H 19.639904711699 44.900020738628 30.926270040218 1.007825032070
H 18.631611661282 44.451002958649 29.522618999719 1.007825032070
H 20.553744595373 45.097089126788 27.947472678810 1.007825032070
H 21.556672993646 45.546146534833 29.361283905553 1.007825032070
H 21.393858321917 43.134503663863 30.234998635102 1.007825032070
H 19.821445229846 40.439470723927 26.802374249770 1.007825032070
H 21.542846986168 40.461512581740 26.333206873943 1.007825032070
H 20.513135401863 38.998093853254 28.783092679956 1.007825032070
H 20.702240241435 38.220292155447 27.191459178850 1.007825032070
H 22.989966669008 42.141845519700 28.596791225521 1.007825032070
H 22.150191696858 41.300612674390 29.926777531829 1.007825032070
H 23.930807828211 40.299079889013 27.800423821035 1.007825032070
H 23.711574616121 39.766070986268 29.487914622916 1.007825032070
H 24.356697945744 36.399497361798 30.019714799650 1.007825032070
H 27.731657363066 38.270909731111 26.936681845647 1.007825032070
H 28.460729434896 37.104684651380 28.990357340231 1.007825032070
H 27.954932295765 35.531508883048 30.669386464593 1.007825032070
H 27.109924926258 36.746533363003 31.663500372644 1.007825032070
H 28.465590923320 33.898506681528 30.320362312771 1.007825032070
H 29.146348923371 31.524336852941 30.052302522319 1.007825032070
H 27.749061571866 29.765696528819 30.983399296622 1.007825032070
H 25.532372799034 30.314999548794 32.016308089453 1.007825032070
H 23.268062255829 34.423054449491 32.850549311561 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00163 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 48.94856 B = 0.40840 C = 0.40586 [MHz]
Nuclear repulsion = 2989.288967614135345
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.3242169235E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1462.27406607855391 -1.46227e+03 5.18583e-03
@DF-RHF iter 1: -1463.97726193961716 -1.70320e+00 9.95181e-04
@DF-RHF iter 2: -1464.18239871340143 -2.05137e-01 9.11794e-04 DIIS
@DF-RHF iter 3: -1464.26789956700395 -8.55009e-02 2.18963e-04 DIIS
@DF-RHF iter 4: -1464.27590036329843 -8.00080e-03 8.60449e-05 DIIS
@DF-RHF iter 5: -1464.27745120161717 -1.55084e-03 2.50734e-05 DIIS
@DF-RHF iter 6: -1464.27764241395653 -1.91212e-04 1.27886e-05 DIIS
@DF-RHF iter 7: -1464.27769475446757 -5.23405e-05 4.97475e-06 DIIS
@DF-RHF iter 8: -1464.27770365324932 -8.89878e-06 2.36090e-06 DIIS
@DF-RHF iter 9: -1464.27770561448324 -1.96123e-06 9.10315e-07 DIIS
@DF-RHF iter 10: -1464.27770596698770 -3.52504e-07 3.21252e-07 DIIS
@DF-RHF iter 11: -1464.27770599942164 -3.24339e-08 1.18194e-07 DIIS
@DF-RHF iter 12: -1464.27770600350891 -4.08727e-09 4.12417e-08 DIIS
@DF-RHF iter 13: -1464.27770600410531 -5.96401e-10 1.91956e-08 DIIS
@DF-RHF iter 14: -1464.27770600424969 -1.44382e-10 9.71242e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.320522 2A -20.528753 3A -20.517675
4A -20.505946 5A -15.634575 6A -15.629003
7A -15.583404 8A -15.580349 9A -11.370514
10A -11.365367 11A -11.357616 12A -11.348742
13A -11.311663 14A -11.285826 15A -11.281423
16A -11.279213 17A -11.274630 18A -11.272724
19A -11.272459 20A -11.271227 21A -11.271112
22A -11.267475 23A -11.266857 24A -11.266740
25A -11.265712 26A -11.262671 27A -11.261405
28A -11.260715 29A -11.259699 30A -11.257441
31A -11.242233 32A -11.235576 33A -1.644743
34A -1.404473 35A -1.399759 36A -1.370488
37A -1.331320 38A -1.272892 39A -1.218839
40A -1.192814 41A -1.182989 42A -1.161885
43A -1.149575 44A -1.075311 45A -1.073653
46A -1.059771 47A -1.051581 48A -1.045499
49A -0.991937 50A -0.975345 51A -0.918168
52A -0.913616 53A -0.894865 54A -0.887392
55A -0.875058 56A -0.852588 57A -0.832341
58A -0.826885 59A -0.816043 60A -0.780025
61A -0.776872 62A -0.761835 63A -0.760592
64A -0.732851 65A -0.722786 66A -0.716081
67A -0.711721 68A -0.710030 69A -0.692399
70A -0.688933 71A -0.676395 72A -0.666539
73A -0.656960 74A -0.652272 75A -0.649276
76A -0.641076 77A -0.634792 78A -0.631024
79A -0.630401 80A -0.626433 81A -0.620587
82A -0.612726 83A -0.609837 84A -0.597968
85A -0.593242 86A -0.573971 87A -0.562538
88A -0.558349 89A -0.556762 90A -0.551961
91A -0.542089 92A -0.536309 93A -0.532476
94A -0.528292 95A -0.525300 96A -0.521783
97A -0.517231 98A -0.510619 99A -0.510071
100A -0.503544 101A -0.499322 102A -0.474936
103A -0.447534 104A -0.436099 105A -0.435532
106A -0.420449 107A -0.415287 108A -0.399419
109A -0.377250 110A -0.364157 111A -0.359789
112A -0.355774 113A -0.347130 114A -0.330803
Virtual:
115A 0.057575 116A 0.074661 117A 0.094170
118A 0.116253 119A 0.131664 120A 0.135414
121A 0.151051 122A 0.151665 123A 0.160592
124A 0.166539 125A 0.170070 126A 0.175253
127A 0.179304 128A 0.188604 129A 0.190337
130A 0.191832 131A 0.199204 132A 0.202455
133A 0.207825 134A 0.215231 135A 0.218326
136A 0.220583 137A 0.227011 138A 0.229755
139A 0.237730 140A 0.243250 141A 0.263383
142A 0.267611 143A 0.268885 144A 0.283224
145A 0.285282 146A 0.294308 147A 0.303684
148A 0.316902 149A 0.322916 150A 0.335321
151A 0.339489 152A 0.344911 153A 0.351027
154A 0.358274 155A 0.363632 156A 0.372949
157A 0.378149 158A 0.380848 159A 0.386706
160A 0.390580 161A 0.398841 162A 0.406553
163A 0.411815 164A 0.418692 165A 0.426857
166A 0.427830 167A 0.433995 168A 0.443606
169A 0.445676 170A 0.453451 171A 0.454821
172A 0.463233 173A 0.477025 174A 0.482169
175A 0.486680 176A 0.491921 177A 0.502024
178A 0.515626 179A 0.521222 180A 0.530676
181A 0.532196 182A 0.535528 183A 0.538439
184A 0.543659 185A 0.548244 186A 0.552196
187A 0.556551 188A 0.560371 189A 0.568548
190A 0.571741 191A 0.576134 192A 0.580207
193A 0.585666 194A 0.589797 195A 0.596780
196A 0.598475 197A 0.600492 198A 0.606019
199A 0.608288 200A 0.613996 201A 0.618427
202A 0.622022 203A 0.626032 204A 0.629918
205A 0.636482 206A 0.641190 207A 0.646267
208A 0.652785 209A 0.654491 210A 0.668054
211A 0.670443 212A 0.673702 213A 0.679763
214A 0.681947 215A 0.689455 216A 0.695314
217A 0.702710 218A 0.706024 219A 0.718222
220A 0.723515 221A 0.726323 222A 0.730909
223A 0.733249 224A 0.734872 225A 0.743267
226A 0.746871 227A 0.750765 228A 0.754833
229A 0.760714 230A 0.764547 231A 0.770334
232A 0.774279 233A 0.782033 234A 0.782811
235A 0.787959 236A 0.789971 237A 0.797515
238A 0.802719 239A 0.805543 240A 0.809443
241A 0.811098 242A 0.813183 243A 0.818348
244A 0.820777 245A 0.823359 246A 0.827975
247A 0.828948 248A 0.834450 249A 0.837835
250A 0.841036 251A 0.846880 252A 0.850734
253A 0.853766 254A 0.854058 255A 0.855906
256A 0.863907 257A 0.870225 258A 0.876876
259A 0.879862 260A 0.890535 261A 0.894148
262A 0.901711 263A 0.904528 264A 0.907508
265A 0.914384 266A 0.921817 267A 0.925107
268A 0.929289 269A 0.935819 270A 0.946203
271A 0.952293 272A 0.959125 273A 0.963289
274A 0.973097 275A 0.983031 276A 0.995455
277A 0.998124 278A 1.009941 279A 1.019934
280A 1.027296 281A 1.030607 282A 1.038114
283A 1.044372 284A 1.050229 285A 1.054817
286A 1.063839 287A 1.074983 288A 1.083105
289A 1.085052 290A 1.092334 291A 1.105674
292A 1.107435 293A 1.125012 294A 1.135745
295A 1.146550 296A 1.153329 297A 1.156400
298A 1.175112 299A 1.176128 300A 1.184327
301A 1.188981 302A 1.190739 303A 1.204813
304A 1.209359 305A 1.214644 306A 1.217461
307A 1.224485 308A 1.242784 309A 1.246786
310A 1.253373 311A 1.266847 312A 1.268404
313A 1.276083 314A 1.282503 315A 1.296577
316A 1.299408 317A 1.306428 318A 1.314259
319A 1.325244 320A 1.350116 321A 1.353621
322A 1.370212 323A 1.383916 324A 1.396233
325A 1.402275 326A 1.407885 327A 1.415284
328A 1.420908 329A 1.434904 330A 1.447001
331A 1.450302 332A 1.451357 333A 1.457311
334A 1.474671 335A 1.481317 336A 1.489600
337A 1.514837 338A 1.522340 339A 1.537597
340A 1.551214 341A 1.552217 342A 1.558270
343A 1.563750 344A 1.569820 345A 1.586624
346A 1.594877 347A 1.608943 348A 1.615074
349A 1.638262 350A 1.651354 351A 1.660671
352A 1.676525 353A 1.685092 354A 1.694451
355A 1.702512 356A 1.706776 357A 1.714346
358A 1.715439 359A 1.729722 360A 1.739693
361A 1.750987 362A 1.751577 363A 1.758091
364A 1.765124 365A 1.781219 366A 1.783475
367A 1.795360 368A 1.800087 369A 1.813584
370A 1.817747 371A 1.832093 372A 1.842244
373A 1.849095 374A 1.852647 375A 1.863682
376A 1.865675 377A 1.871792 378A 1.881827
379A 1.890444 380A 1.915233 381A 1.922870
382A 1.924789 383A 1.932641 384A 1.937775
385A 1.947016 386A 1.954748 387A 1.961894
388A 1.970989 389A 1.971553 390A 1.981347
391A 1.987770 392A 1.999699 393A 2.004025
394A 2.010327 395A 2.018150 396A 2.031647
397A 2.036989 398A 2.052554 399A 2.058731
400A 2.076009 401A 2.082773 402A 2.084726
403A 2.086429 404A 2.096025 405A 2.108571
406A 2.111336 407A 2.115006 408A 2.122114
409A 2.137449 410A 2.154272 411A 2.159959
412A 2.162833 413A 2.169846 414A 2.178458
415A 2.186783 416A 2.189153 417A 2.198703
418A 2.212758 419A 2.216392 420A 2.222938
421A 2.230367 422A 2.255986 423A 2.261351
424A 2.265590 425A 2.279980 426A 2.287802
427A 2.306027 428A 2.310168 429A 2.323207
430A 2.332626 431A 2.340932 432A 2.350381
433A 2.385892 434A 2.406152 435A 2.412269
436A 2.443722 437A 2.463435 438A 2.478193
439A 2.492779 440A 2.520624 441A 2.530421
442A 2.544893 443A 2.552188 444A 2.566656
445A 2.571370 446A 2.573749 447A 2.585474
448A 2.596136 449A 2.598852 450A 2.607564
451A 2.608786 452A 2.616038 453A 2.622104
454A 2.629076 455A 2.632855 456A 2.640221
457A 2.650622 458A 2.662848 459A 2.682020
460A 2.697632 461A 2.705334 462A 2.707288
463A 2.721323 464A 2.736236 465A 2.749749
466A 2.775716 467A 2.788248 468A 2.802962
469A 2.817172 470A 2.838455 471A 2.854094
472A 2.872945 473A 2.883392 474A 2.893903
475A 2.908001 476A 2.919748 477A 2.925101
478A 2.933454 479A 2.933560 480A 2.948307
481A 2.951868 482A 2.961631 483A 2.980655
484A 3.001052 485A 3.006901 486A 3.022960
487A 3.027602 488A 3.032685 489A 3.062756
490A 3.063478 491A 3.074881 492A 3.081365
493A 3.096041 494A 3.101193 495A 3.133988
496A 3.152532 497A 3.160288 498A 3.173980
499A 3.185763 500A 3.196245 501A 3.207594
502A 3.216278 503A 3.223285 504A 3.226536
505A 3.241792 506A 3.246594 507A 3.262345
508A 3.295216 509A 3.299104 510A 3.302441
511A 3.320817 512A 3.322783 513A 3.347294
514A 3.352631 515A 3.367233 516A 3.412016
517A 3.415116 518A 3.429200 519A 3.434487
520A 3.442148 521A 3.460969 522A 3.471752
523A 3.497943 524A 3.509045 525A 3.531032
526A 3.562030 527A 3.565186 528A 3.573769
529A 3.581354 530A 3.590930 531A 3.626815
532A 3.657702 533A 3.666449 534A 3.670149
535A 3.673614 536A 3.676040 537A 3.680999
538A 3.685981 539A 3.690703 540A 3.699486
541A 3.708750 542A 3.713289 543A 3.728243
544A 3.733541 545A 3.742399 546A 3.757380
547A 3.762292 548A 3.788107 549A 3.793290
550A 3.805530 551A 3.819728 552A 3.834376
553A 3.835364 554A 3.864498 555A 3.878805
556A 3.903148 557A 3.912434 558A 3.919831
559A 3.957013 560A 3.963691 561A 3.977260
562A 4.002735 563A 4.027188 564A 4.058716
565A 4.066336 566A 4.069876 567A 4.120858
568A 4.149691 569A 4.155473 570A 4.195927
571A 4.217515 572A 4.237278 573A 4.241517
574A 4.245819 575A 4.287426 576A 4.306363
577A 4.342797 578A 4.346835 579A 4.352968
580A 4.381222 581A 4.395777 582A 4.418550
583A 4.436088 584A 4.455923 585A 4.487194
586A 4.533699 587A 4.557671 588A 4.608200
589A 4.640241 590A 4.642407 591A 4.730746
592A 4.952203 593A 5.046558 594A 5.175361
595A 5.181497 596A 5.188204 597A 5.217837
598A 5.317177 599A 5.348042 600A 5.458027
601A 5.495659 602A 5.496555 603A 5.507392
604A 5.616914 605A 5.637635 606A 5.659593
607A 5.931049 608A 6.198164 609A 6.212741
610A 6.281146 611A 6.757232 612A 6.903393
613A 7.185540 614A 24.388953 615A 24.422288
616A 24.580208 617A 24.655073 618A 24.757413
619A 24.826642 620A 24.839999 621A 24.872375
622A 24.884649 623A 24.893628 624A 24.910006
625A 24.928200 626A 24.941390 627A 24.949258
628A 24.977064 629A 24.991169 630A 25.036045
631A 25.058504 632A 25.112886 633A 25.167069
634A 25.169234 635A 25.202354 636A 25.231280
637A 25.273580 638A 36.900805 639A 36.940482
640A 36.951673 641A 36.978051 642A 51.698752
643A 51.721762 644A 51.736358 645A 68.760457
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.27770600424969
=> Energetics <=
Nuclear Repulsion Energy = 2989.2889676141353448
One-Electron Energy = -7943.5782853519485798
Two-Electron Energy = 3490.0116117335637682
PCM Polarization Energy = 0.0000000000000000
Total Energy = -1464.2777060042499215
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10341.8571 Y: 16138.1710 Z: 12707.6034
Electronic Dipole Moment: (a.u.)
X: -10338.3584 Y: -16137.3069 Z: -12706.8333
Dipole Moment: (a.u.)
X: 3.4987 Y: 0.8641 Z: 0.7702 Total: 3.6852
Dipole Moment: (Debye)
X: 8.8928 Y: 2.1963 Z: 1.9575 Total: 9.3669
*** tstop() called on rescomp1066 at Sun Aug 6 16:19:52 2017
Module time:
user time = 1100.34 seconds = 18.34 minutes
system time = 14.03 seconds = 0.23 minutes
total time = 465 seconds = 7.75 minutes
Total time:
user time = 3231.49 seconds = 53.86 minutes
system time = 37.45 seconds = 0.62 minutes
total time = 1430 seconds = 23.83 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:19:52 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.648780860898 44.517168768484 29.902908500465 12.000000000000
C 20.760337120712 44.892844295511 28.998524503180 12.000000000000
C 20.669561319632 43.492484731272 29.503331513852 12.000000000000
C 20.191500434208 42.472612635922 28.430060734700 12.000000000000
O 19.112078970349 42.570788438874 27.839391613182 15.994914619560
N 21.103026939875 41.403643449303 28.145002811005 14.003074004780
C 20.845164550039 40.356824230920 27.171477414346 12.000000000000
C 21.061601309214 39.025081276120 27.834878436852 12.000000000000
C 22.369200766182 41.277819915481 28.854690053029 12.000000000000
C 23.192097085374 40.037026479133 28.564651983714 12.000000000000
N 22.472074649437 38.860555127014 28.096350687690 14.003074004780
C 23.170001979322 37.628866235565 27.917984368624 12.000000000000
O 22.632188357046 36.626856368624 27.523268291850 15.994914619560
C 24.653796429371 37.587072522499 28.244163125262 12.000000000000
C 25.096267057920 36.833907450645 29.371776329358 12.000000000000
C 25.624470382357 38.008909686123 27.344806770588 12.000000000000
F 25.231896850716 38.669191205143 26.246703993130 18.998403224000
C 26.992147205788 37.870022468268 27.609525499355 12.000000000000
C 27.412789486599 37.220141892882 28.766889566371 12.000000000000
C 26.430741493524 36.699871392069 29.647216841696 12.000000000000
C 26.985220258620 35.983041283103 30.891709848800 12.000000000000
C 26.084140375525 34.841006186272 31.385921223046 12.000000000000
C 26.559595135320 33.469287669745 31.283389367343 12.000000000000
C 27.816693398697 33.118116602311 30.676643787245 12.000000000000
C 28.224974129192 31.797184864045 30.540598534596 12.000000000000
C 27.403551489855 30.783213864297 31.059315240211 12.000000000000
C 26.170972848279 31.102835824405 31.656381843712 12.000000000000
C 25.752403000250 32.453132902785 31.800140163383 12.000000000000
C 24.518857375612 32.858431042390 32.442840743930 12.000000000000
O 23.747362827067 32.065248822313 32.954928835235 15.994914619560
N 24.149546351648 34.157638295202 32.474828603436 14.003074004780
N 24.979976168796 35.168096614868 31.997654972103 14.003074004780
H 19.639904711699 44.900020738628 30.926270040218 1.007825032070
H 18.631611661282 44.451002958649 29.522618999719 1.007825032070
H 20.553744595373 45.097089126788 27.947472678810 1.007825032070
H 21.556672993646 45.546146534833 29.361283905553 1.007825032070
H 21.393858321917 43.134503663863 30.234998635102 1.007825032070
H 19.821445229846 40.439470723927 26.802374249770 1.007825032070
H 21.542846986168 40.461512581740 26.333206873943 1.007825032070
H 20.513135401863 38.998093853254 28.783092679956 1.007825032070
H 20.702240241435 38.220292155447 27.191459178850 1.007825032070
H 22.989966669008 42.141845519700 28.596791225521 1.007825032070
H 22.150191696858 41.300612674390 29.926777531829 1.007825032070
H 23.930807828211 40.299079889013 27.800423821035 1.007825032070
H 23.711574616121 39.766070986268 29.487914622916 1.007825032070
H 24.356697945744 36.399497361798 30.019714799650 1.007825032070
H 27.731657363066 38.270909731111 26.936681845647 1.007825032070
H 28.460729434896 37.104684651380 28.990357340231 1.007825032070
H 27.954932295765 35.531508883048 30.669386464593 1.007825032070
H 27.109924926258 36.746533363003 31.663500372644 1.007825032070
H 28.465590923320 33.898506681528 30.320362312771 1.007825032070
H 29.146348923371 31.524336852941 30.052302522319 1.007825032070
H 27.749061571866 29.765696528819 30.983399296622 1.007825032070
H 25.532372799034 30.314999548794 32.016308089453 1.007825032070
H 23.268062255829 34.423054449491 32.850549311561 1.007825032070
Nuclear repulsion = 2989.288967614135345
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.017753108597 -0.009463705833 -0.015179398834
2 -0.011930100113 -0.029327005855 0.013659678820
3 0.012971695678 0.032021249603 0.016700535785
4 0.013376714898 0.029593637375 0.026113665190
5 -0.065484385373 0.002896116963 -0.034681791472
6 0.027459416987 -0.035821787065 -0.009363469713
7 0.013433209257 -0.013509415581 0.006255704824
8 0.006234570120 0.019587686354 0.001306762982
9 0.014083081655 -0.019806609980 -0.014914813898
10 -0.020925760981 0.013223032319 0.010952052043
11 -0.034894863555 0.041057097266 -0.001085060950
12 0.039697303309 -0.019088849366 0.007944343181
13 -0.008624955685 -0.025866307252 -0.012198393522
14 -0.018717474980 0.019276761454 0.000475180548
15 0.014929088523 -0.021479366241 0.018294419624
16 0.005246292057 -0.009911987149 -0.015775174791
17 -0.006497768946 0.006744104184 -0.007551342755
18 -0.003075169301 0.004353559493 -0.007121249594
19 0.036032112889 -0.005043898572 0.008392590704
20 -0.037921581192 0.009431385328 0.000809984482
21 0.019862808283 0.004415203939 0.001996690236
22 0.026151082386 -0.028911334222 -0.037763671746
23 -0.023533021696 0.024326286433 0.012103963821
24 0.011881912548 0.001155223601 -0.002751208223
25 0.020472841744 -0.008902187418 -0.013446745245
26 0.019000462911 -0.014452728443 -0.005074526316
27 -0.011313405624 -0.004001356050 0.000995116405
28 -0.034838404382 -0.000619229776 0.022333010782
29 0.070560102561 0.040954654297 -0.035576692481
30 -0.020806893939 -0.004310499601 0.011614065750
31 -0.064180604543 -0.027207708313 0.032397060210
32 -0.012645212644 0.024411878106 0.016005885635
33 -0.008221651278 0.006348414378 0.009480839180
34 -0.013263568894 0.004688569803 0.003664359804
35 0.002083987422 0.007402623518 -0.010155401270
36 0.007303617147 0.009879540179 -0.001733160365
37 0.010592078485 -0.008253282916 0.009221215448
38 -0.008865969936 -0.002750265559 -0.003562915041
39 0.007515442942 0.001175061701 -0.001376738451
40 0.001548467170 0.002135060101 0.007686614423
41 -0.005511879145 -0.003307803970 -0.006625774408
42 0.000336322108 0.006060647262 -0.008961579660
43 -0.006498830709 -0.000549167909 0.007589561902
44 0.001925973523 0.001564739918 -0.009325051962
45 -0.001446660061 -0.007743300565 0.008127367619
46 -0.002547915165 -0.002824731071 0.001405626090
47 0.005740975132 0.000291380028 0.003053572394
48 0.002761435451 -0.001405329612 0.002208597776
49 0.009365658739 -0.017881516199 -0.002681443506
50 -0.000178865323 0.010279004203 -0.000300388093
51 0.002372005044 0.007215436371 0.002208053761
52 0.000732544527 -0.005539886177 -0.002435262622
53 0.007027931586 -0.000063288404 -0.001081269314
54 -0.001026527139 -0.003342586479 -0.001636800411
55 -0.005500772628 0.000896781768 -0.000637194540
*** tstop() called on rescomp1066 at Sun Aug 6 16:26:28 2017
Module time:
user time = 783.94 seconds = 13.07 minutes
system time = 4.43 seconds = 0.07 minutes
total time = 396 seconds = 6.60 minutes
Total time:
user time = 4015.43 seconds = 66.92 minutes
system time = 41.88 seconds = 0.70 minutes
total time = 1826 seconds = 30.43 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1308146722 84.1252571839 56.5083076426
C 39.2313515845 84.8351810448 54.7992695688
C 39.0598101810 82.1888849808 55.7532165689
C 38.1564060327 80.2616060300 53.7250287299
O 36.1165950840 80.4471314105 52.6088258551
N 39.8789414913 78.2415470228 53.1863473221
C 39.3916521945 76.2633453894 51.3466509390
C 39.8006583944 73.7467159255 52.6002971878
C 42.2716632596 78.0037750028 54.5274618495
C 43.8267119387 75.6590152207 53.9793693304
N 42.4660667252 73.4358065620 53.0944081332
C 43.7849582393 71.1082518762 52.7573446389
O 42.7686377827 69.2147276452 52.0114393535
C 46.5889233874 71.0292732044 53.3737331593
C 47.4250716972 69.6059974858 55.5046132989
C 48.4232313229 71.8264299164 51.6741959531
F 47.6813748611 73.0741811579 49.5990824379
C 51.0077659575 71.5639711113 52.1744418527
C 51.8026646681 70.3358748047 54.3615429754
C 49.9468629119 69.3527060431 56.0251204331
C 50.9946759244 67.9980934534 58.3768713908
C 49.2918817215 65.8399598862 59.3107955399
C 50.1903610061 63.2477875586 59.1170384127
C 52.5659324460 62.5841704153 57.9704554340
C 53.3374712120 60.0879711898 57.7133671648
C 51.7852073843 58.1718436936 58.6935996790
C 49.4559713144 58.7758416642 59.8218920427
C 48.6649889342 61.3275333404 60.0935558962
C 46.3339255312 62.0934358264 61.3080839789
O 44.8760121214 60.5945386570 62.2757902273
N 45.6360288380 64.5485817241 61.3685322729
N 47.2053137650 66.4580712170 60.4668047918
H 37.1140411811 84.8487425569 58.4421806877
H 35.2086434541 84.0002219239 55.7896646350
H 38.8409482905 85.2211478400 52.8130694693
H 40.7362082942 86.0697433591 55.4847854914
H 40.4285331542 81.5123988027 57.1358670485
H 37.4571030424 76.4195246271 50.6491470432
H 40.7100809265 76.4611777018 49.7625491924
H 38.7642080363 73.6957170872 54.3921624226
H 39.1215643935 72.2258848927 51.3844110016
H 43.4447408086 79.6365467666 54.0401036955
H 41.8577960980 78.0468470750 56.5534135750
H 45.2226729340 76.1542243975 52.5351873999
H 44.8083822040 75.1469835449 55.7240828672
H 46.0274886189 68.7850813885 56.7290395587
H 52.4052376272 72.3215382482 50.9029516169
H 53.7829841741 70.1176922382 54.7838358675
H 52.8271661024 67.1448208772 57.9567410817
H 51.2303335937 69.4408843890 59.8353441128
H 53.7921710558 64.0588939419 57.2971810210
H 55.0786172387 59.5723631729 56.7906214298
H 52.4381268154 56.2490145941 58.5501393365
H 48.2491921129 57.2870468658 60.5020540752
H 43.9702653065 65.0501455669 62.0785415137
0.0177531086 -0.0094637058 -0.0151793988
-0.0119301001 -0.0293270059 0.0136596788
0.0129716957 0.0320212496 0.0167005358
0.0133767149 0.0295936374 0.0261136652
-0.0654843854 0.0028961170 -0.0346817915
0.0274594170 -0.0358217871 -0.0093634697
0.0134332093 -0.0135094156 0.0062557048
0.0062345701 0.0195876864 0.0013067630
0.0140830817 -0.0198066100 -0.0149148139
-0.0209257610 0.0132230323 0.0109520520
-0.0348948636 0.0410570973 -0.0010850609
0.0396973033 -0.0190888494 0.0079443432
-0.0086249557 -0.0258663073 -0.0121983935
-0.0187174750 0.0192767615 0.0004751805
0.0149290885 -0.0214793662 0.0182944196
0.0052462921 -0.0099119871 -0.0157751748
-0.0064977689 0.0067441042 -0.0075513428
-0.0030751693 0.0043535595 -0.0071212496
0.0360321129 -0.0050438986 0.0083925907
-0.0379215812 0.0094313853 0.0008099845
0.0198628083 0.0044152039 0.0019966902
0.0261510824 -0.0289113342 -0.0377636717
-0.0235330217 0.0243262864 0.0121039638
0.0118819125 0.0011552236 -0.0027512082
0.0204728417 -0.0089021874 -0.0134467452
0.0190004629 -0.0144527284 -0.0050745263
-0.0113134056 -0.0040013561 0.0009951164
-0.0348384044 -0.0006192298 0.0223330108
0.0705601026 0.0409546543 -0.0355766925
-0.0208068939 -0.0043104996 0.0116140657
-0.0641806045 -0.0272077083 0.0323970602
-0.0126452126 0.0244118781 0.0160058856
-0.0082216513 0.0063484144 0.0094808392
-0.0132635689 0.0046885698 0.0036643598
0.0020839874 0.0074026235 -0.0101554013
0.0073036171 0.0098795402 -0.0017331604
0.0105920785 -0.0082532829 0.0092212154
-0.0088659699 -0.0027502656 -0.0035629150
0.0075154429 0.0011750617 -0.0013767385
0.0015484672 0.0021350601 0.0076866144
-0.0055118791 -0.0033078040 -0.0066257744
0.0003363221 0.0060606473 -0.0089615797
-0.0064988307 -0.0005491679 0.0075895619
0.0019259735 0.0015647399 -0.0093250520
-0.0014466601 -0.0077433006 0.0081273676
-0.0025479152 -0.0028247311 0.0014056261
0.0057409751 0.0002913800 0.0030535724
0.0027614355 -0.0014053296 0.0022085978
0.0093656587 -0.0178815162 -0.0026814435
-0.0001788653 0.0102790042 -0.0003003881
0.0023720050 0.0072154364 0.0022080538
0.0007325445 -0.0055398862 -0.0024352626
0.0070279316 -0.0000632884 -0.0010812693
-0.0010265271 -0.0033425865 -0.0016368004
-0.0055007726 0.0008967818 -0.0006371945
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.799475 1.481418
R(1,3) = 2.835617 1.500544
R(1,33) = 2.064843 1.092668
R(1,34) = 2.055924 1.087948
R(2,3) = 2.818213 1.491334
R(2,35) = 2.060674 1.090462
R(2,36) = 2.063655 1.092039
R(3,4) = 2.940083 1.555825
R(3,37) = 2.059796 1.089997
R(4,5) = 2.332629 1.234374
R(4,6) = 2.708864 1.433469
R(6,7) = 2.745035 1.452610
R(6,9) = 2.753224 1.456943
R(7,8) = 2.841186 1.503491
R(7,38) = 2.062373 1.091361
R(7,39) = 2.070452 1.095636
R(8,11) = 2.728592 1.443908
R(8,40) = 2.070655 1.095743
R(8,41) = 2.062153 1.091244
R(9,10) = 2.866440 1.516855
R(9,42) = 2.068713 1.094716
R(9,43) = 2.068241 1.094466
R(10,11) = 2.752666 1.456648
R(10,44) = 2.068720 1.094719
R(10,45) = 2.066368 1.093475
R(11,12) = 2.696405 1.426876
R(12,13) = 2.274800 1.203772
R(12,14) = 2.872002 1.519798
R(14,15) = 2.695461 1.426376
R(14,16) = 2.624609 1.388883
R(15,20) = 2.587376 1.369180
R(15,46) = 2.031345 1.074941
R(16,17) = 2.532455 1.340118
R(16,18) = 2.645553 1.399966
R(18,19) = 2.631254 1.392399
R(18,47) = 2.035564 1.077174
R(19,20) = 2.679200 1.417771
R(19,48) = 2.036566 1.077704
R(20,21) = 2.909230 1.539498
R(21,22) = 2.903319 1.536370
R(21,49) = 2.064607 1.092543
R(21,50) = 2.065024 1.092763
R(22,23) = 2.750303 1.455397
R(22,32) = 2.464180 1.303988
R(23,24) = 2.719996 1.439360
R(23,28) = 2.639644 1.396840
R(24,25) = 2.625334 1.389267
R(24,51) = 2.032675 1.075645
R(25,26) = 2.653662 1.404258
R(25,52) = 2.036885 1.077873
R(26,27) = 2.657668 1.406377
R(26,53) = 2.035720 1.077257
R(27,28) = 2.685253 1.420975
R(27,54) = 2.033580 1.076124
R(28,29) = 2.737799 1.448781
R(29,30) = 2.304053 1.219252
R(29,31) = 2.553127 1.351056
R(31,32) = 2.630954 1.392241
R(31,55) = 1.878949 0.994297
B(1,2,3) = 1.058202 60.630532
B(1,2,35) = 2.087212 119.588446
B(1,2,36) = 2.089865 119.740440
B(1,3,2) = 1.035990 59.357883
B(1,3,4) = 2.006783 114.980181
B(1,3,37) = 2.091583 119.838907
B(2,1,3) = 1.047400 60.011585
B(2,1,33) = 2.081744 119.275144
B(2,1,34) = 2.098496 120.234951
B(2,3,4) = 1.983107 113.623652
B(2,3,37) = 2.088813 119.680185
B(3,1,33) = 2.087701 119.616456
B(3,1,34) = 2.096019 120.093071
B(3,2,35) = 2.083579 119.380284
B(3,2,36) = 2.087125 119.583469
B(3,4,5) = 2.149170 123.138397
B(3,4,6) = 2.015981 115.507216
B(4,3,37) = 2.039749 116.868983
B(4,6,7) = 2.162523 123.903435
B(4,6,9) = 2.117837 121.343148
B(5,4,6) = 2.117903 121.346886
B(6,7,8) = 1.893420 108.484969
B(6,7,38) = 1.916228 109.791761
B(6,7,39) = 1.908016 109.321278
B(6,9,10) = 2.036410 116.677723
B(6,9,42) = 1.885873 108.052592
B(6,9,43) = 1.877003 107.544366
B(7,6,9) = 2.002580 114.739380
B(7,8,11) = 1.898061 108.750886
B(7,8,40) = 1.908787 109.365448
B(7,8,41) = 1.923759 110.223289
B(8,7,38) = 1.929799 110.569337
B(8,7,39) = 1.907693 109.302731
B(8,11,10) = 2.036492 116.682390
B(8,11,12) = 2.157387 123.609169
B(9,10,11) = 2.042023 116.999319
B(9,10,44) = 1.879421 107.682882
B(9,10,45) = 1.874416 107.396116
B(10,9,42) = 1.868107 107.034655
B(10,9,43) = 1.889034 108.233696
B(10,11,12) = 2.089305 119.708366
B(11,8,40) = 1.906507 109.234797
B(11,8,41) = 1.922423 110.146738
B(11,10,44) = 1.878061 107.604989
B(11,10,45) = 1.881937 107.827023
B(11,12,13) = 2.142404 122.750699
B(11,12,14) = 2.065137 118.323656
B(12,14,15) = 2.079499 119.146500
B(12,14,16) = 2.135310 122.344234
B(13,12,14) = 2.075643 118.925565
B(14,15,20) = 2.109553 120.868497
B(14,15,46) = 2.067440 118.455585
B(14,16,17) = 2.066343 118.392740
B(14,16,18) = 2.129626 122.018575
B(15,14,16) = 2.043711 117.096038
B(15,20,19) = 2.110960 120.949085
B(15,20,21) = 2.164270 124.003518
B(16,18,19) = 2.092786 119.907815
B(16,18,47) = 2.112574 121.041546
B(17,16,18) = 2.082891 119.340868
B(18,19,20) = 2.069323 118.563457
B(18,19,48) = 2.113102 121.071806
B(19,18,47) = 2.077734 119.045417
B(19,20,21) = 2.007913 115.044943
B(20,15,46) = 2.105688 120.647028
B(20,19,48) = 2.100728 120.362845
B(20,21,22) = 1.976767 113.260396
B(20,21,49) = 1.925822 110.341486
B(20,21,50) = 1.861591 106.661286
B(21,22,23) = 2.078685 119.099862
B(21,22,32) = 2.050000 117.456353
B(22,21,49) = 1.853351 106.189198
B(22,21,50) = 1.938091 111.044450
B(22,23,24) = 2.147142 123.022173
B(22,23,28) = 2.060991 118.086094
B(22,32,31) = 2.075788 118.933907
B(23,22,32) = 2.148484 123.099085
B(23,24,25) = 2.129308 122.000376
B(23,24,51) = 2.082302 119.307117
B(23,28,27) = 2.075601 118.923172
B(23,28,29) = 2.040501 116.912069
B(24,23,28) = 2.075052 118.891733
B(24,25,26) = 2.069711 118.585688
B(24,25,52) = 2.136796 122.429365
B(25,24,51) = 2.071563 118.691835
B(25,26,27) = 2.100622 120.356784
B(25,26,53) = 2.058256 117.929382
B(26,25,52) = 2.076679 118.984940
B(26,27,28) = 2.114227 121.136310
B(26,27,54) = 2.089440 119.716119
B(27,26,53) = 2.124307 121.713833
B(27,28,29) = 2.167019 124.161015
B(28,27,54) = 2.079507 119.146946
B(28,29,30) = 2.144901 122.893765
B(28,29,31) = 2.108609 120.814389
B(29,31,32) = 2.125587 121.787188
B(29,31,55) = 2.103630 120.529148
B(30,29,31) = 2.029374 116.274566
B(32,31,55) = 2.053944 117.682316
B(33,1,34) = 1.918873 109.943327
B(35,2,36) = 1.924402 110.260104
B(38,7,39) = 1.908498 109.348908
B(40,8,41) = 1.904172 109.101046
B(42,9,43) = 1.904773 109.135461
B(44,10,45) = 1.905170 109.158205
B(49,21,50) = 1.908357 109.340817
D(1,2,3,4) = 1.851090 106.059651
D(1,2,3,37) = -1.905006 -109.148822
D(1,3,2,35) = -1.910669 -109.473263
D(1,3,2,36) = 1.912486 109.577393
D(1,3,4,5) = 0.129912 7.443395
D(1,3,4,6) = -3.028882 -173.542178
D(2,1,3,4) = -1.810940 -103.759243
D(2,1,3,37) = 1.900411 108.885516
D(2,3,1,33) = -1.897990 -108.746839
D(2,3,1,34) = 1.915077 109.725854
D(2,3,4,5) = -1.018505 -58.356024
D(2,3,4,6) = 2.105886 120.658404
D(3,1,2,35) = 1.904805 109.137271
D(3,1,2,36) = -1.908068 -109.324254
D(3,2,1,33) = 1.907742 109.305586
D(3,2,1,34) = -1.911038 -109.494418
D(3,4,6,7) = -3.135461 -179.648678
D(3,4,6,9) = 0.031188 1.786920
D(4,3,1,33) = 2.574254 147.493918
D(4,3,1,34) = 0.104137 5.966611
D(4,3,2,35) = -0.059579 -3.413612
D(4,3,2,36) = -2.519609 -144.362956
D(4,6,7,8) = -2.238635 -128.264345
D(4,6,7,38) = -0.127983 -7.332867
D(4,6,7,39) = 1.965612 112.621270
D(4,6,9,10) = 3.043230 174.364255
D(4,6,9,42) = -1.135606 -65.065427
D(4,6,9,43) = 0.918418 52.621467
D(5,4,3,37) = 2.719325 155.805842
D(5,4,6,7) = -0.010734 -0.614999
D(5,4,6,9) = -3.127271 -179.179401
D(6,4,3,37) = -0.439469 -25.179730
D(6,7,8,11) = -1.212930 -69.495750
D(6,7,8,40) = 0.867762 49.719093
D(6,7,8,41) = 2.961151 169.661432
D(6,9,10,11) = -0.440219 -25.222664
D(6,9,10,44) = 1.675931 96.023775
D(6,9,10,45) = -2.557507 -146.534370
D(7,6,9,10) = -0.075465 -4.323844
D(7,6,9,42) = 2.028884 116.246473
D(7,6,9,43) = -2.200278 -126.066633
D(7,8,11,10) = 0.700721 40.148333
D(7,8,11,12) = -2.439128 -139.751718
D(8,7,6,9) = 0.879396 50.385672
D(8,11,10,9) = 0.097085 5.562570
D(8,11,10,44) = -2.019777 -115.724670
D(8,11,10,45) = 2.210432 126.648401
D(8,11,12,13) = 0.009483 0.543332
D(8,11,12,14) = -3.130291 -179.352471
D(9,6,7,38) = 2.990048 171.317150
D(9,6,7,39) = -1.199542 -68.728712
D(9,10,11,12) = -3.046180 -174.533268
D(10,11,8,40) = -1.381397 -79.148190
D(10,11,8,41) = 2.810647 161.038237
D(10,11,12,13) = -3.130315 -179.353848
D(10,11,12,14) = 0.013096 0.750349
D(11,8,7,38) = 2.968007 170.054283
D(11,8,7,39) = 0.866212 49.630302
D(11,10,9,42) = -2.553975 -146.331976
D(11,10,9,43) = 1.678272 96.157907
D(11,12,14,15) = 1.940253 111.168284
D(11,12,14,16) = -1.445123 -82.799446
D(12,11,8,40) = 1.761941 100.951759
D(12,11,8,41) = -0.329201 -18.861815
D(12,11,10,44) = 1.120143 64.179493
D(12,11,10,45) = -0.932834 -53.447436
D(12,14,15,20) = 3.066405 175.692086
D(12,14,15,46) = -0.109093 -6.250548
D(12,14,16,17) = 0.190245 10.900264
D(12,14,16,18) = -3.051876 -174.859605
D(13,12,14,15) = -1.199593 -68.731592
D(13,12,14,16) = 1.698217 97.300678
D(14,15,20,19) = -0.082718 -4.739398
D(14,15,20,21) = 3.069322 175.859192
D(14,16,18,19) = 0.068924 3.949052
D(14,16,18,47) = -3.058021 -175.211712
D(15,14,16,17) = 3.092765 177.202388
D(15,14,16,18) = -0.149356 -8.557480
D(15,20,19,18) = -0.002942 -0.168536
D(15,20,19,48) = -3.135894 -179.673483
D(15,20,21,22) = 0.535504 30.682124
D(15,20,21,49) = 2.610402 149.565015
D(15,20,21,50) = -1.601736 -91.772718
D(16,14,15,20) = 0.155932 8.934245
D(16,14,15,46) = -3.019566 -173.008389
D(16,18,19,20) = 0.011162 0.639545
D(16,18,19,48) = -3.139135 -179.859162
D(17,16,18,19) = 3.109063 178.136217
D(17,16,18,47) = -0.017882 -1.024547
D(18,19,20,21) = 3.129091 179.283732
D(19,20,15,46) = 3.093524 177.245845
D(19,20,21,22) = -2.596199 -148.751233
D(19,20,21,49) = -0.521301 -29.868342
D(19,20,21,50) = 1.549746 88.793925
D(20,19,18,47) = 3.138400 179.817053
D(20,21,22,23) = 1.963910 112.523773
D(20,21,22,32) = -1.291651 -74.006129
D(21,20,15,46) = -0.037622 -2.155564
D(21,20,19,48) = -0.003861 -0.221215
D(21,22,23,24) = -0.055191 -3.162229
D(21,22,23,28) = 3.086456 176.840877
D(21,22,32,31) = -3.126106 -179.112679
D(22,23,24,25) = -3.094421 -177.297281
D(22,23,24,51) = 0.052445 3.004899
D(22,23,28,27) = 3.093013 177.216599
D(22,23,28,29) = -0.036808 -2.108938
D(22,32,31,29) = 0.119221 6.830844
D(22,32,31,55) = -3.029711 -173.589640
D(23,22,21,49) = -0.152317 -8.727123
D(23,22,21,50) = -2.225148 -127.491575
D(23,22,32,31) = -0.103408 -5.924855
D(23,24,25,26) = -0.043104 -2.469682
D(23,24,25,52) = 3.097945 177.499192
D(23,28,27,26) = 0.049435 2.832394
D(23,28,27,54) = -3.097190 -177.455933
D(23,28,29,30) = -3.114592 -178.452989
D(23,28,29,31) = 0.054387 3.116141
D(24,23,22,32) = -3.076031 -176.243596
D(24,23,28,27) = -0.048528 -2.780427
D(24,23,28,29) = 3.104837 177.894036
D(24,25,26,27) = 0.042144 2.414650
D(24,25,26,53) = -3.099373 -177.580998
D(25,24,23,28) = 0.047117 2.699590
D(25,26,27,28) = -0.046183 -2.646106
D(25,26,27,54) = 3.100470 177.643842
D(26,25,24,51) = 3.093246 177.229932
D(26,27,28,29) = -3.104844 -177.894433
D(27,26,25,52) = -3.098925 -177.555316
D(27,28,29,30) = 0.039452 2.260442
D(27,28,29,31) = -3.074754 -176.170428
D(28,23,22,32) = 0.065616 3.759509
D(28,23,24,51) = -3.089202 -176.998230
D(28,27,26,53) = 3.095331 177.349375
D(28,29,31,32) = -0.095299 -5.460246
D(28,29,31,55) = 3.053838 174.972036
D(29,28,27,54) = 0.031717 1.817240
D(30,29,31,32) = 3.071938 176.009108
D(30,29,31,55) = -0.062109 -3.558610
D(32,22,21,49) = 2.875307 164.742975
D(32,22,21,50) = 0.802477 45.978523
D(33,1,2,35) = -2.470638 -141.557142
D(33,1,2,36) = -0.000326 -0.018668
D(33,1,3,37) = 0.002420 0.138676
D(34,1,2,35) = -0.006233 -0.357147
D(34,1,2,36) = 2.464079 141.181328
D(34,1,3,37) = -2.467697 -141.388630
D(35,2,3,37) = 2.467510 141.377915
D(36,2,3,37) = 0.007480 0.428570
D(38,7,8,40) = -1.234487 -70.730874
D(38,7,8,41) = 0.858902 49.211465
D(39,7,8,40) = 2.946904 168.845145
D(39,7,8,41) = -1.242893 -71.212516
D(42,9,10,44) = -0.437825 -25.085537
D(42,9,10,45) = 1.611922 92.356318
D(43,9,10,44) = -2.488764 -142.595654
D(43,9,10,45) = -0.439017 -25.153799
D(47,18,19,48) = -0.011897 -0.681654
D(51,24,25,52) = -0.048890 -2.801194
D(52,25,26,53) = 0.042744 2.449035
D(53,26,27,54) = -0.041202 -2.360678
R(15,32) = 5.880568 3.111862
Current energy : -1464.2777060042
Energy change for the previous step:
Projected : -0.0837567276
Actual : -0.0625649991
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 46.43987 1.00000 1
1 20.42752 1.76566 1
2 7.88876 2.80189 1
3 2.47948 3.77465 1
4 0.91257 4.27537 1
5 0.59921 4.47099 1
6 0.51630 4.55995 1
7 0.50074 4.58125 1
8 0.50000 4.58231 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0375835295
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.481418 0.006816 -0.000589 1.480830
2 R(1,3) = 1.500544 -0.007421 -0.001702 1.498841
3 R(1,33) = 1.092668 -0.092032 -0.006433 1.086235
4 R(1,34) = 1.087948 -0.089264 -0.007338 1.080611
5 R(2,3) = 1.491334 0.074630 0.008917 1.500251
6 R(2,35) = 1.090462 -0.088814 -0.007588 1.082874
7 R(2,36) = 1.092039 -0.087829 -0.006291 1.085748
8 R(3,4) = 1.555825 -0.261406 -0.023681 1.532144
9 R(3,37) = 1.089997 -0.131315 -0.010657 1.079340
10 R(4,5) = 1.234374 -0.610409 -0.026622 1.207752
11 R(4,6) = 1.433469 -0.491712 -0.036003 1.397466
12 R(6,7) = 1.452610 -0.038164 0.000081 1.452690
13 R(6,9) = 1.456943 0.060611 0.002305 1.459248
14 R(7,8) = 1.503491 0.059773 0.007158 1.510649
15 R(7,38) = 1.091361 -0.076729 -0.005556 1.085805
16 R(7,39) = 1.095636 -0.049031 -0.003998 1.091638
17 R(8,11) = 1.443908 0.012038 0.002313 1.446222
18 R(8,40) = 1.095743 -0.047983 -0.003762 1.091982
19 R(8,41) = 1.091244 -0.067239 -0.005077 1.086168
20 R(9,10) = 1.516855 0.158264 0.008761 1.525616
21 R(9,42) = 1.094716 -0.058375 -0.004303 1.090412
22 R(9,43) = 1.094466 -0.071870 -0.006508 1.087958
23 R(10,11) = 1.456648 0.067238 0.003752 1.460400
24 R(10,44) = 1.094719 -0.067426 -0.005848 1.088872
25 R(10,45) = 1.093475 -0.066682 -0.005629 1.087846
26 R(11,12) = 1.426876 -0.501785 -0.036668 1.390208
27 R(12,13) = 1.203772 -0.242088 -0.009249 1.194524
28 R(12,14) = 1.519798 -0.076537 -0.005104 1.514693
29 R(14,15) = 1.426376 -0.205053 -0.021260 1.405116
30 R(14,16) = 1.388883 -0.179765 -0.009341 1.379542
31 R(15,20) = 1.369180 0.032103 -0.001017 1.368163
32 R(15,46) = 1.074941 -0.030828 -0.001690 1.073251
33 R(16,17) = 1.340118 -0.094036 -0.004446 1.335672
34 R(16,18) = 1.399966 -0.168473 -0.005675 1.394291
35 R(18,19) = 1.392399 -0.141016 -0.001349 1.391050
36 R(18,47) = 1.077174 -0.017651 -0.001208 1.075966
37 R(19,20) = 1.417771 -0.127031 -0.006732 1.411039
38 R(19,48) = 1.077704 -0.027136 -0.002251 1.075453
39 R(20,21) = 1.539498 -0.018941 0.011745 1.551243
40 R(21,22) = 1.536370 -0.056935 0.004861 1.541231
41 R(21,49) = 1.092543 -0.133867 -0.010629 1.081915
42 R(21,50) = 1.092763 -0.057252 -0.004884 1.087879
43 R(22,23) = 1.455397 0.154159 0.015293 1.470691
44 R(22,32) = 1.303988 -0.437281 -0.018717 1.285272
45 R(23,24) = 1.439360 -0.244236 -0.014869 1.424491
46 R(23,28) = 1.396840 -0.012871 0.004645 1.401485
47 R(24,25) = 1.389267 -0.150681 -0.006885 1.382382
48 R(24,51) = 1.075645 -0.048892 -0.003991 1.071654
49 R(25,26) = 1.404258 -0.056554 -0.002890 1.401368
50 R(25,52) = 1.077873 -0.025802 -0.001544 1.076329
51 R(26,27) = 1.406377 -0.317134 -0.023526 1.382851
52 R(26,53) = 1.077257 -0.019691 -0.001640 1.075617
53 R(27,28) = 1.420975 -0.236865 -0.017058 1.403917
54 R(27,54) = 1.076124 -0.020670 -0.001173 1.074952
55 R(28,29) = 1.448781 0.040474 0.002844 1.451625
56 R(29,30) = 1.219252 -0.171760 -0.006705 1.212547
57 R(29,31) = 1.351056 0.007314 -0.000776 1.350280
58 R(31,32) = 1.392241 -0.272163 -0.020167 1.372074
59 R(31,55) = 0.994297 -0.040166 -0.001991 0.992306
60 B(1,2,3) = 60.630532 -0.000186 -0.265919 60.364614
61 B(1,2,35) = 119.588446 -0.000036 0.134747 119.723193
62 B(1,2,36) = 119.740440 -0.000105 -0.695797 119.044643
63 B(1,3,2) = 59.357883 -0.000098 -0.181987 59.175896
64 B(1,3,4) = 114.980181 0.000168 1.055959 116.036140
65 B(1,3,37) = 119.838907 -0.000117 -0.466828 119.372079
66 B(2,1,3) = 60.011585 0.000284 0.447906 60.459491
67 B(2,1,33) = 119.275144 -0.000270 -0.437039 118.838105
68 B(2,1,34) = 120.234951 -0.000202 -0.244106 119.990845
69 B(2,3,4) = 113.623652 0.000189 0.885167 114.508819
70 B(2,3,37) = 119.680185 -0.000108 -0.223709 119.456476
71 B(3,1,33) = 119.616456 -0.000278 -0.843247 118.773209
72 B(3,1,34) = 120.093071 -0.000322 -0.522825 119.570246
73 B(3,2,35) = 119.380284 -0.000117 0.120538 119.500822
74 B(3,2,36) = 119.583469 -0.000089 -0.554954 119.028515
75 B(3,4,5) = 123.138397 -0.000765 -0.512873 122.625524
76 B(3,4,6) = 115.507216 0.001182 0.021589 115.528805
77 B(4,3,37) = 116.868983 -0.000040 -0.670873 116.198110
78 B(4,6,7) = 123.903435 -0.001786 -0.146201 123.757233
79 B(4,6,9) = 121.343148 0.001063 -1.136665 120.206484
80 B(5,4,6) = 121.346886 -0.000418 0.497050 121.843936
81 B(6,7,8) = 108.484969 -0.000109 -1.612272 106.872697
82 B(6,7,38) = 109.791761 -0.000010 0.177878 109.969639
83 B(6,7,39) = 109.321278 0.000012 0.432005 109.753283
84 B(6,9,10) = 116.677723 -0.000556 0.128271 116.805993
85 B(6,9,42) = 108.052592 0.000377 0.460541 108.513133
86 B(6,9,43) = 107.544366 0.000445 0.499755 108.044121
87 B(7,6,9) = 114.739380 0.000725 1.264282 116.003661
88 B(7,8,11) = 108.750886 -0.000252 1.005573 109.756458
89 B(7,8,40) = 109.365448 0.000009 -1.152648 108.212801
90 B(7,8,41) = 110.223289 0.000287 1.008977 111.232266
91 B(8,7,38) = 110.569337 0.000152 0.531789 111.101126
92 B(8,7,39) = 109.302731 0.000097 0.940781 110.243511
93 B(8,11,10) = 116.682390 0.000660 0.885175 117.567564
94 B(8,11,12) = 123.609169 -0.001512 -0.581480 123.027689
95 B(9,10,11) = 116.999319 -0.000567 -1.411312 115.588007
96 B(9,10,44) = 107.682882 0.000209 1.318139 109.001021
97 B(9,10,45) = 107.396116 -0.000086 -0.878651 106.517466
98 B(10,9,42) = 107.034655 -0.000079 0.580925 107.615579
99 B(10,9,43) = 108.233696 0.000072 -1.195886 107.037810
100 B(10,11,12) = 119.708366 0.000851 -0.335072 119.373295
101 B(11,8,40) = 109.234797 0.000152 -0.435476 108.799321
102 B(11,8,41) = 110.146738 -0.000031 -0.208025 109.938713
103 B(11,10,44) = 107.604989 0.000346 0.901845 108.506834
104 B(11,10,45) = 107.827023 0.000389 0.736027 108.563050
105 B(11,12,13) = 122.750699 -0.000185 1.004478 123.755178
106 B(11,12,14) = 118.323656 -0.000399 -3.448487 114.875168
107 B(12,14,15) = 119.146500 -0.000135 -4.764894 114.381607
108 B(12,14,16) = 122.344234 -0.000265 5.228169 127.572404
109 B(13,12,14) = 118.925565 0.000584 2.198043 121.123608
110 B(14,15,20) = 120.868497 0.000052 2.016726 122.885223
111 B(14,15,46) = 118.455585 -0.000026 -0.872061 117.583524
112 B(14,16,17) = 118.392740 0.000282 1.047161 119.439901
113 B(14,16,18) = 122.018575 0.000104 -0.913070 121.105505
114 B(15,14,16) = 117.096038 0.000452 0.194093 117.290131
115 B(15,20,19) = 120.949085 -0.001081 -2.734101 118.214984
116 B(15,20,21) = 124.003518 0.000113 -1.922750 122.080768
117 B(16,18,19) = 119.907815 -0.000354 0.051694 119.959509
118 B(16,18,47) = 121.041546 -0.000280 -0.815672 120.225875
119 B(17,16,18) = 119.340868 -0.000366 -0.123878 119.216991
120 B(18,19,20) = 118.563457 0.000868 1.279206 119.842663
121 B(18,19,48) = 121.071806 -0.000581 -0.757897 120.313909
122 B(19,18,47) = 119.045417 0.000634 0.738595 119.784013
123 B(19,20,21) = 115.044943 0.000969 4.624135 119.669078
124 B(20,15,46) = 120.647028 -0.000023 -1.327900 119.319128
125 B(20,19,48) = 120.362845 -0.000287 -0.519708 119.843137
126 B(20,21,22) = 113.260396 0.000986 3.291127 116.551523
127 B(20,21,49) = 110.341486 -0.000886 0.298896 110.640382
128 B(20,21,50) = 106.661286 0.000362 -0.797224 105.864063
129 B(21,22,23) = 119.099862 0.001915 3.807113 122.906975
130 B(21,22,32) = 117.456353 -0.001497 -3.286299 114.170054
131 B(22,21,49) = 106.189198 0.000536 0.104575 106.293773
132 B(22,21,50) = 111.044450 -0.000870 -2.603712 108.440738
133 B(22,23,24) = 123.022173 0.000905 3.143940 126.166113
134 B(22,23,28) = 118.086094 -0.000302 -1.526082 116.560012
135 B(22,32,31) = 118.933907 0.000500 1.025261 119.959168
136 B(23,22,32) = 123.099085 -0.000393 -0.403472 122.695613
137 B(23,24,25) = 122.000376 -0.000633 0.899948 122.900324
138 B(23,24,51) = 119.307117 0.000629 0.804461 120.111578
139 B(23,28,27) = 118.923172 0.001106 0.717773 119.640945
140 B(23,28,29) = 116.912069 0.000674 1.761230 118.673299
141 B(24,23,28) = 118.891733 -0.000603 -1.630876 117.260857
142 B(24,25,26) = 118.585688 0.000797 -0.034829 118.550859
143 B(24,25,52) = 122.429365 -0.000770 0.329320 122.758685
144 B(25,24,51) = 118.691835 0.000005 -1.711653 116.980183
145 B(25,26,27) = 120.356784 -0.000114 -0.578347 119.778437
146 B(25,26,53) = 117.929382 0.000547 -0.184850 117.744532
147 B(26,25,52) = 118.984940 -0.000027 -0.294572 118.690368
148 B(26,27,28) = 121.136310 -0.000544 0.637995 121.774305
149 B(26,27,54) = 119.716119 0.000432 0.267490 119.983609
150 B(27,26,53) = 121.713833 -0.000432 0.763190 122.477023
151 B(27,28,29) = 124.161015 -0.001780 -2.475468 121.685547
152 B(28,27,54) = 119.146946 0.000111 -0.913698 118.233249
153 B(28,29,30) = 122.893765 0.000304 1.027147 123.920912
154 B(28,29,31) = 120.814389 -0.002764 -2.286600 118.527789
155 B(29,31,32) = 121.787188 0.002307 1.283148 123.070337
156 B(29,31,55) = 120.529148 -0.001143 0.202668 120.731816
157 B(30,29,31) = 116.274566 0.002462 1.262698 117.537263
158 B(32,31,55) = 117.682316 -0.001165 -1.493661 116.188655
159 B(33,1,34) = 109.943327 0.000541 1.070799 111.014125
160 B(35,2,36) = 110.260104 0.000289 0.717590 110.977694
161 B(38,7,39) = 109.348908 -0.000142 -0.465978 108.882930
162 B(40,8,41) = 109.101046 -0.000165 -0.256233 108.844813
163 B(42,9,43) = 109.135461 -0.000268 -0.545978 108.589483
164 B(44,10,45) = 109.158205 -0.000303 -0.695309 108.462896
165 B(49,21,50) = 109.340817 -0.000189 -0.466658 108.874159
166 D(1,2,3,4) = 106.059651 0.000019 0.781340 106.840991
167 D(1,2,3,37) = -109.148822 0.000031 0.548713 -108.600109
168 D(1,3,2,35) = -109.473263 0.000016 -0.009611 -109.482873
169 D(1,3,2,36) = 109.577393 -0.000038 -0.727568 108.849825
170 D(1,3,4,5) = 7.443395 0.000023 0.362056 7.805451
171 D(1,3,4,6) = -173.542178 -0.000007 0.876147 -172.666031
172 D(2,1,3,4) = -103.759243 -0.000026 -0.489880 -104.249123
173 D(2,1,3,37) = 108.885516 -0.000028 -0.144590 108.740925
174 D(2,3,1,33) = -108.746839 0.000023 0.005653 -108.741186
175 D(2,3,1,34) = 109.725854 -0.000000 0.092830 109.818685
176 D(2,3,4,5) = -58.356024 0.000024 -0.008179 -58.364203
177 D(2,3,4,6) = 120.658404 -0.000005 0.505912 121.164316
178 D(3,1,2,35) = 109.137271 -0.000047 -0.015250 109.122021
179 D(3,1,2,36) = -109.324254 0.000033 0.500676 -108.823578
180 D(3,2,1,33) = 109.305586 -0.000026 -0.669897 108.635689
181 D(3,2,1,34) = -109.494418 0.000045 0.356228 -109.138190
182 D(3,4,6,7) = -179.648678 0.000029 -1.289459 -180.938137
183 D(3,4,6,9) = 1.786920 0.000011 -0.562687 1.224233
184 D(4,3,1,33) = 147.493918 -0.000003 -0.484227 147.009691
185 D(4,3,1,34) = 5.966611 -0.000026 -0.397049 5.569562
186 D(4,3,2,35) = -3.413612 0.000035 0.771729 -2.641882
187 D(4,3,2,36) = -144.362956 -0.000020 0.053771 -144.309185
188 D(4,6,7,8) = -128.264345 -0.000004 1.018002 -127.246344
189 D(4,6,7,38) = -7.332867 0.000022 0.782907 -6.549960
190 D(4,6,7,39) = 112.621270 -0.000018 0.587914 113.209185
191 D(4,6,9,10) = 174.364255 0.000049 -1.596841 172.767415
192 D(4,6,9,42) = -65.065427 0.000007 -0.380466 -65.445893
193 D(4,6,9,43) = 52.621467 0.000034 -0.508712 52.112755
194 D(5,4,3,37) = 155.805842 0.000018 0.073511 155.879354
195 D(5,4,6,7) = -0.614999 -0.000001 -0.790582 -1.405580
196 D(5,4,6,9) = -179.179401 -0.000019 -0.063809 -179.243210
197 D(6,4,3,37) = -25.179730 -0.000011 0.587602 -24.592128
198 D(6,7,8,11) = -69.495750 0.000035 1.048587 -68.447163
199 D(6,7,8,40) = 49.719093 0.000044 0.430625 50.149718
200 D(6,7,8,41) = 169.661432 0.000040 0.002541 169.663973
201 D(6,9,10,11) = -25.222664 -0.000052 -0.329633 -25.552297
202 D(6,9,10,44) = 96.023775 0.000001 0.911085 96.934860
203 D(6,9,10,45) = -146.534370 -0.000065 0.307390 -146.226980
204 D(7,6,9,10) = -4.323844 0.000041 -0.908519 -5.232363
205 D(7,6,9,42) = 116.246473 -0.000002 0.307856 116.554329
206 D(7,6,9,43) = -126.066633 0.000026 0.179610 -125.887023
207 D(7,8,11,10) = 40.148333 -0.000012 -1.104822 39.043511
208 D(7,8,11,12) = -139.751718 -0.000014 -3.260444 -143.012162
209 D(8,7,6,9) = 50.385672 0.000015 0.288772 50.674444
210 D(8,11,10,9) = 5.562570 0.000033 1.565774 7.128344
211 D(8,11,10,44) = -115.724670 -0.000004 0.103672 -115.620998
212 D(8,11,10,45) = 126.648401 -0.000011 0.039962 126.688364
213 D(8,11,12,13) = 0.543332 -0.000020 -0.108100 0.435231
214 D(8,11,12,14) = -179.352471 0.000005 5.443079 -173.909392
215 D(9,6,7,38) = 171.317150 0.000040 0.053677 171.370827
216 D(9,6,7,39) = -68.728712 0.000001 -0.141316 -68.870028
217 D(9,10,11,12) = -174.533268 0.000035 3.639325 -170.893942
218 D(10,11,8,40) = -79.148190 -0.000001 -0.042333 -79.190523
219 D(10,11,8,41) = 161.038237 0.000028 0.663470 161.701707
220 D(10,11,12,13) = -179.353848 -0.000023 -2.302048 -181.655896
221 D(10,11,12,14) = 0.750349 0.000003 3.249132 3.999481
222 D(11,8,7,38) = 170.054283 0.000033 1.526509 171.580792
223 D(11,8,7,39) = 49.630302 0.000037 1.150193 50.780495
224 D(11,10,9,42) = -146.331976 -0.000066 -1.475137 -147.807113
225 D(11,10,9,43) = 96.157907 0.000007 -0.524486 95.633421
226 D(11,12,14,15) = 111.168284 -0.000031 -7.648035 103.520249
227 D(11,12,14,16) = -82.799446 0.000041 -4.002603 -86.802048
228 D(12,11,8,40) = 100.951759 -0.000003 -2.197955 98.753804
229 D(12,11,8,41) = -18.861815 0.000026 -1.492152 -20.353966
230 D(12,11,10,44) = 64.179493 -0.000002 2.177223 66.356716
231 D(12,11,10,45) = -53.447436 -0.000009 2.113514 -51.333923
232 D(12,14,15,20) = 175.692086 -0.000016 5.452992 181.145079
233 D(12,14,15,46) = -6.250548 0.000005 2.060316 -4.190232
234 D(12,14,16,17) = 10.900264 -0.000043 -2.806987 8.093276
235 D(12,14,16,18) = -174.859605 0.000007 -2.691396 -177.551000
236 D(13,12,14,15) = -68.731592 -0.000006 -2.256035 -70.987628
237 D(13,12,14,16) = 97.300678 0.000066 1.389397 98.690075
238 D(14,15,20,19) = -4.739398 0.000037 -1.710771 -6.450169
239 D(14,15,20,21) = 175.859192 0.000019 -4.475004 171.384188
240 D(14,16,18,19) = 3.949052 -0.000035 -1.487209 2.461843
241 D(14,16,18,47) = -175.211712 -0.000047 -0.310093 -175.521804
242 D(15,14,16,17) = 177.202388 0.000010 0.308741 177.511129
243 D(15,14,16,18) = -8.557480 0.000060 0.424333 -8.133148
244 D(15,20,19,18) = -0.168536 0.000003 0.464804 0.296268
245 D(15,20,19,48) = -179.673483 -0.000004 -0.225989 -179.899471
246 D(15,20,21,22) = 30.682124 -0.000059 1.542511 32.224635
247 D(15,20,21,49) = 149.565015 0.000105 4.219082 153.784097
248 D(15,20,21,50) = -91.772718 -0.000009 3.358413 -88.414305
249 D(16,14,15,20) = 8.934245 -0.000062 1.406479 10.340724
250 D(16,14,15,46) = -173.008389 -0.000041 -1.986197 -174.994587
251 D(16,18,19,20) = 0.639545 -0.000005 1.004061 1.643606
252 D(16,18,19,48) = -179.859162 0.000002 1.699441 -178.159721
253 D(17,16,18,19) = 178.136217 0.000024 -1.306286 176.829931
254 D(17,16,18,47) = -1.024547 0.000012 -0.129170 -1.153717
255 D(18,19,20,21) = 179.283732 0.000019 3.124321 182.408053
256 D(19,20,15,46) = 177.245845 0.000016 1.727863 178.973709
257 D(19,20,21,22) = -148.751233 -0.000074 -1.220398 -149.971632
258 D(19,20,21,49) = -29.868342 0.000090 1.456173 -28.412169
259 D(19,20,21,50) = 88.793925 -0.000023 0.595503 89.389429
260 D(20,19,18,47) = 179.817053 0.000005 -0.180836 179.636217
261 D(20,21,22,23) = 112.523773 -0.000115 2.695390 115.219163
262 D(20,21,22,32) = -74.006129 -0.000068 3.876545 -70.129584
263 D(21,20,15,46) = -2.155564 -0.000003 -1.036369 -3.191934
264 D(21,20,19,48) = -0.221215 0.000012 2.433529 2.212314
265 D(21,22,23,24) = -3.162229 -0.000022 2.552381 -0.609848
266 D(21,22,23,28) = 176.840877 -0.000007 1.194162 178.035038
267 D(21,22,32,31) = -179.112679 -0.000021 -2.941438 -182.054117
268 D(22,23,24,25) = -177.297281 -0.000016 -2.168458 -179.465738
269 D(22,23,24,51) = 3.004899 -0.000020 -1.415673 1.589226
270 D(22,23,28,27) = 177.216599 0.000008 1.427797 178.644396
271 D(22,23,28,29) = -2.108938 0.000003 0.916862 -1.192077
272 D(22,32,31,29) = 6.830844 -0.000013 1.866991 8.697835
273 D(22,32,31,55) = -173.589640 -0.000025 1.190160 -172.399480
274 D(23,22,21,49) = -8.727123 -0.000081 0.124167 -8.602956
275 D(23,22,21,50) = -127.491575 0.000005 1.969213 -125.522362
276 D(23,22,32,31) = -5.924855 0.000064 -1.465271 -7.390126
277 D(23,24,25,26) = -2.469682 0.000021 0.819024 -1.650658
278 D(23,24,25,52) = 177.499192 0.000017 0.740476 178.239668
279 D(23,28,27,26) = 2.832394 -0.000026 0.391958 3.224352
280 D(23,28,27,54) = -177.455933 -0.000017 -0.401918 -177.857851
281 D(23,28,29,30) = -178.452989 0.000012 -0.570557 -179.023546
282 D(23,28,29,31) = 3.116141 -0.000021 -0.741075 2.375066
283 D(24,23,22,32) = -176.243596 -0.000057 1.433855 -174.809741
284 D(24,23,28,27) = -2.780427 0.000023 0.194154 -2.586273
285 D(24,23,28,29) = 177.894036 0.000018 -0.316781 177.577255
286 D(24,25,26,27) = 2.414650 -0.000020 -0.303832 2.110819
287 D(24,25,26,53) = -177.580998 -0.000014 -0.278352 -177.859351
288 D(25,24,23,28) = 2.699590 -0.000032 -0.801773 1.897817
289 D(25,26,27,28) = -2.646106 0.000032 -0.306034 -2.952140
290 D(25,26,27,54) = 177.643842 0.000023 0.504791 178.148632
291 D(26,25,24,51) = 177.229932 0.000026 0.095363 177.325295
292 D(26,27,28,29) = -177.894433 -0.000016 0.950179 -176.944254
293 D(27,26,25,52) = -177.555316 -0.000016 -0.228726 -177.784042
294 D(27,28,29,30) = 2.260442 0.000001 -1.116964 1.143479
295 D(27,28,29,31) = -176.170428 -0.000031 -1.287481 -177.457909
296 D(28,23,22,32) = 3.759509 -0.000042 0.075636 3.835145
297 D(28,23,24,51) = -176.998230 -0.000036 -0.048989 -177.047219
298 D(28,27,26,53) = 177.349375 0.000026 -0.332811 177.016564
299 D(28,29,31,32) = -5.460246 0.000025 -0.588507 -6.048753
300 D(28,29,31,55) = 174.972036 0.000038 0.124759 175.096795
301 D(29,28,27,54) = 1.817240 -0.000007 0.156303 1.973542
302 D(30,29,31,32) = 176.009108 0.000001 -0.749016 175.260092
303 D(30,29,31,55) = -3.558610 0.000014 -0.035751 -3.594360
304 D(32,22,21,49) = 164.742975 -0.000035 1.305322 166.048297
305 D(32,22,21,50) = 45.978523 0.000052 3.150367 49.128891
306 D(33,1,2,35) = -141.557142 -0.000073 -0.685147 -142.242290
307 D(33,1,2,36) = -0.018668 0.000006 -0.169221 -0.187889
308 D(33,1,3,37) = 0.138676 -0.000005 -0.138676 0.000000
309 D(34,1,2,35) = -0.357147 -0.000002 0.340978 -0.016169
310 D(34,1,2,36) = 141.181328 0.000078 0.856904 142.038232
311 D(34,1,3,37) = -141.388630 -0.000028 -0.051760 -141.440390
312 D(35,2,3,37) = 141.377915 0.000048 0.539102 141.917017
313 D(36,2,3,37) = 0.428570 -0.000007 -0.178855 0.249715
314 D(38,7,8,40) = -70.730874 0.000042 0.908547 -69.822326
315 D(38,7,8,41) = 49.211465 0.000037 0.480464 49.691929
316 D(39,7,8,40) = 168.845145 0.000046 0.532231 169.377376
317 D(39,7,8,41) = -71.212516 0.000041 0.104147 -71.108368
318 D(42,9,10,44) = -25.085537 -0.000013 -0.234420 -25.319956
319 D(42,9,10,45) = 92.356318 -0.000079 -0.838115 91.518204
320 D(43,9,10,44) = -142.595654 0.000061 0.716232 -141.879422
321 D(43,9,10,45) = -25.153799 -0.000006 0.112536 -25.041263
322 D(47,18,19,48) = -0.681654 0.000012 0.514543 -0.167111
323 D(51,24,25,52) = -2.801194 0.000021 0.016815 -2.784379
324 D(52,25,26,53) = 2.449035 -0.000010 -0.203247 2.245789
325 D(53,26,27,54) = -2.360678 0.000017 0.478015 -1.882663
326 R(15,32) = 3.111862 -0.002216 -0.041362 3.070501
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
2 -1464.27770600 -6.26e-02 7.41e-02 1.08e-02 o 1.33e-01 2.67e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.9024352467 44.0034948479 30.0392785978
C 20.9390014498 44.5423524663 29.1293231140
C 20.9230054247 43.0769907233 29.4505915442
C 20.4372957722 42.1807963335 28.3067440729
O 19.3467447415 42.3025546632 27.8022271521
N 21.3463481902 41.2120807894 27.8730105116
C 21.0646678094 40.2567279242 26.8155294686
C 21.3616901661 38.8847204036 27.3735908053
C 22.6485431496 41.0855857083 28.5193023232
C 23.5112751507 39.8985110466 28.1021080191
N 22.7849296638 38.7411957235 27.5865399094
C 23.4683737359 37.5514232965 27.3628800176
O 22.9476370666 36.5504772228 26.9706716920
C 24.9240857867 37.5645043002 27.7812423538
C 25.1880459850 36.8877534943 28.9840247447
C 26.0094255932 37.9790056260 27.0373589115
F 25.8084333546 38.5818863659 25.8625585767
C 27.3061071588 37.8853820837 27.5412435441
C 27.5258015933 37.3199153232 28.7930434475
C 26.4383189374 36.8110436703 29.5343004527
C 26.6799244116 36.2323289918 30.9531282818
C 25.7288874447 35.1088863635 31.4100741773
C 26.1840977333 33.7362646603 31.6777025079
C 27.5177082494 33.2526165103 31.5483114575
C 27.8694338297 31.9412881501 31.8084777856
C 26.8767336496 31.0568243437 32.2513116402
C 25.5713892399 31.4960115460 32.3756784841
C 25.2136744697 32.8307465358 32.1276749959
C 23.8554130195 33.3047720053 32.3216858556
O 22.9468354128 32.6092707928 32.7229771089
N 23.5702279107 34.5882750586 32.0142035616
N 24.5263092985 35.4990448660 31.6413856070
H 19.9601082972 44.2402795253 31.0978219954
H 18.8746134383 43.9424054712 29.7113006795
H 20.6620436063 44.8735958338 28.1362533502
H 21.7296267005 45.1630981690 29.5397311445
H 21.6921537966 42.6643821543 30.0855237814
H 20.0260370153 40.3378151785 26.5095184195
H 21.7036773140 40.4606385153 25.9542746066
H 20.8507673484 38.7889350611 28.3339067424
H 21.0062006089 38.1037764823 26.7076224219
H 23.2206937193 41.9934680778 28.3259321589
H 22.4856829876 41.0000546093 29.5915962732
H 24.2222686573 40.2256716257 27.3450770927
H 24.0659983292 39.5932876640 28.9867157007
H 24.3504091527 36.4911284971 29.5252469191
H 28.1352603180 38.2784302524 26.9793529661
H 28.5201469626 37.2715993523 29.1999123537
H 27.6824262700 35.8342153611 31.0370027314
H 26.5759052247 37.0710766718 31.6380832834
H 28.3045901805 33.9177279876 31.2535461879
H 28.8725210832 31.5715823526 31.6835080298
H 27.1715607081 30.0487985539 32.4835033016
H 24.8019832203 30.8126780565 32.6864685881
H 22.6389204158 34.9270147105 32.0651235496
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.902435246709 44.003494847928 30.039278597833
C 20.939001449795 44.542352466280 29.129323113986
C 20.923005424666 43.076990723263 29.450591544156
C 20.437295772174 42.180796333494 28.306744072923
O 19.346744741539 42.302554663209 27.802227152109
N 21.346348190224 41.212080789354 27.873010511607
C 21.064667809395 40.256727924212 26.815529468642
C 21.361690166084 38.884720403640 27.373590805322
C 22.648543149612 41.085585708338 28.519302323227
C 23.511275150657 39.898511046581 28.102108019057
N 22.784929663763 38.741195723529 27.586539909434
C 23.468373735890 37.551423296458 27.362880017620
O 22.947637066566 36.550477222765 26.970671692032
C 24.924085786738 37.564504300179 27.781242353807
C 25.188045985035 36.887753494350 28.984024744712
C 26.009425593199 37.979005626049 27.037358911475
F 25.808433354582 38.581886365859 25.862558576712
C 27.306107158781 37.885382083677 27.541243544090
C 27.525801593328 37.319915323166 28.793043447457
C 26.438318937386 36.811043670336 29.534300452734
C 26.679924411577 36.232328991819 30.953128281758
C 25.728887444722 35.108886363509 31.410074177344
C 26.184097733326 33.736264660308 31.677702507883
C 27.517708249438 33.252616510348 31.548311457476
C 27.869433829650 31.941288150066 31.808477785600
C 26.876733649570 31.056824343662 32.251311640162
C 25.571389239870 31.496011545971 32.375678484121
C 25.213674469673 32.830746535824 32.127674995910
C 23.855413019480 33.304772005340 32.321685855583
O 22.946835412775 32.609270792812 32.722977108926
N 23.570227910651 34.588275058577 32.014203561566
N 24.526309298478 35.499044865955 31.641385607035
H 19.960108297237 44.240279525333 31.097821995395
H 18.874613438296 43.942405471169 29.711300679529
H 20.662043606305 44.873595833771 28.136253350190
H 21.729626700493 45.163098169007 29.539731144521
H 21.692153796578 42.664382154266 30.085523781378
H 20.026037015303 40.337815178473 26.509518419502
H 21.703677314018 40.460638515302 25.954274606607
H 20.850767348425 38.788935061068 28.333906742437
H 21.006200608856 38.103776482296 26.707622421906
H 23.220693719286 41.993468077790 28.325932158853
H 22.485682987584 41.000054609256 29.591596273222
H 24.222268657289 40.225671625704 27.345077092722
H 24.065998329164 39.593287664018 28.986715700659
H 24.350409152726 36.491128497074 29.525246919081
H 28.135260318004 38.278430252368 26.979352966112
H 28.520146962568 37.271599352345 29.199912353697
H 27.682426269988 35.834215361083 31.037002731449
H 26.575905224660 37.071076671815 31.638083283370
H 28.304590180454 33.917727987590 31.253546187850
H 28.872521083226 31.571582352584 31.683508029844
H 27.171560708118 30.048798553893 32.483503301601
H 24.801983220255 30.812678056482 32.686468588131
H 22.638920415835 34.927014710455 32.065123549646
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:26:30 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.902435246709 44.003494847928 30.039278597833 12.000000000000
C 20.939001449795 44.542352466280 29.129323113986 12.000000000000
C 20.923005424666 43.076990723263 29.450591544156 12.000000000000
C 20.437295772174 42.180796333494 28.306744072923 12.000000000000
O 19.346744741539 42.302554663209 27.802227152109 15.994914619560
N 21.346348190224 41.212080789354 27.873010511607 14.003074004780
C 21.064667809395 40.256727924212 26.815529468642 12.000000000000
C 21.361690166084 38.884720403640 27.373590805322 12.000000000000
C 22.648543149612 41.085585708338 28.519302323227 12.000000000000
C 23.511275150657 39.898511046581 28.102108019057 12.000000000000
N 22.784929663763 38.741195723529 27.586539909434 14.003074004780
C 23.468373735890 37.551423296458 27.362880017620 12.000000000000
O 22.947637066566 36.550477222765 26.970671692032 15.994914619560
C 24.924085786738 37.564504300179 27.781242353807 12.000000000000
C 25.188045985035 36.887753494350 28.984024744712 12.000000000000
C 26.009425593199 37.979005626049 27.037358911475 12.000000000000
F 25.808433354582 38.581886365859 25.862558576712 18.998403224000
C 27.306107158781 37.885382083677 27.541243544090 12.000000000000
C 27.525801593328 37.319915323166 28.793043447457 12.000000000000
C 26.438318937386 36.811043670336 29.534300452734 12.000000000000
C 26.679924411577 36.232328991819 30.953128281758 12.000000000000
C 25.728887444722 35.108886363509 31.410074177344 12.000000000000
C 26.184097733326 33.736264660308 31.677702507883 12.000000000000
C 27.517708249438 33.252616510348 31.548311457476 12.000000000000
C 27.869433829650 31.941288150066 31.808477785600 12.000000000000
C 26.876733649570 31.056824343662 32.251311640162 12.000000000000
C 25.571389239870 31.496011545971 32.375678484121 12.000000000000
C 25.213674469673 32.830746535824 32.127674995910 12.000000000000
C 23.855413019480 33.304772005340 32.321685855583 12.000000000000
O 22.946835412775 32.609270792812 32.722977108926 15.994914619560
N 23.570227910651 34.588275058577 32.014203561566 14.003074004780
N 24.526309298478 35.499044865955 31.641385607035 14.003074004780
H 19.960108297237 44.240279525333 31.097821995395 1.007825032070
H 18.874613438296 43.942405471169 29.711300679529 1.007825032070
H 20.662043606305 44.873595833771 28.136253350190 1.007825032070
H 21.729626700493 45.163098169007 29.539731144521 1.007825032070
H 21.692153796578 42.664382154266 30.085523781378 1.007825032070
H 20.026037015303 40.337815178473 26.509518419502 1.007825032070
H 21.703677314018 40.460638515302 25.954274606607 1.007825032070
H 20.850767348425 38.788935061068 28.333906742437 1.007825032070
H 21.006200608856 38.103776482296 26.707622421906 1.007825032070
H 23.220693719286 41.993468077790 28.325932158853 1.007825032070
H 22.485682987584 41.000054609256 29.591596273222 1.007825032070
H 24.222268657289 40.225671625704 27.345077092722 1.007825032070
H 24.065998329164 39.593287664018 28.986715700659 1.007825032070
H 24.350409152726 36.491128497074 29.525246919081 1.007825032070
H 28.135260318004 38.278430252368 26.979352966112 1.007825032070
H 28.520146962568 37.271599352345 29.199912353697 1.007825032070
H 27.682426269988 35.834215361083 31.037002731449 1.007825032070
H 26.575905224660 37.071076671815 31.638083283370 1.007825032070
H 28.304590180454 33.917727987590 31.253546187850 1.007825032070
H 28.872521083226 31.571582352584 31.683508029844 1.007825032070
H 27.171560708118 30.048798553893 32.483503301601 1.007825032070
H 24.801983220255 30.812678056482 32.686468588131 1.007825032070
H 22.638920415835 34.927014710455 32.065123549646 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00175 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 52.32414 B = 0.40858 C = 0.40642 [MHz]
Nuclear repulsion = 3020.414854189730704
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2525495133E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1463.45220300500068 -1.46345e+03 3.50592e-03
@DF-RHF iter 1: -1464.19535426169182 -7.43151e-01 7.81050e-04
@DF-RHF iter 2: -1464.27675363047251 -8.13994e-02 4.22810e-04 DIIS
@DF-RHF iter 3: -1464.29653544594953 -1.97818e-02 1.40230e-04 DIIS
@DF-RHF iter 4: -1464.30018965540353 -3.65421e-03 5.73185e-05 DIIS
@DF-RHF iter 5: -1464.30083727035208 -6.47615e-04 1.70511e-05 DIIS
@DF-RHF iter 6: -1464.30093480094956 -9.75306e-05 8.07870e-06 DIIS
@DF-RHF iter 7: -1464.30095743873107 -2.26378e-05 2.96938e-06 DIIS
@DF-RHF iter 8: -1464.30096104936956 -3.61064e-06 1.34883e-06 DIIS
@DF-RHF iter 9: -1464.30096167976808 -6.30399e-07 5.35243e-07 DIIS
@DF-RHF iter 10: -1464.30096178429540 -1.04527e-07 1.75205e-07 DIIS
@DF-RHF iter 11: -1464.30096179323186 -8.93647e-09 6.83416e-08 DIIS
@DF-RHF iter 12: -1464.30096179428392 -1.05206e-09 2.39210e-08 DIIS
@DF-RHF iter 13: -1464.30096179439784 -1.13914e-10 9.35457e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.319403 2A -20.523892 3A -20.511892
4A -20.509742 5A -15.634153 6A -15.626502
7A -15.585206 8A -15.579793 9A -11.363153
10A -11.358072 11A -11.353447 12A -11.345753
13A -11.311179 14A -11.287756 15A -11.281838
16A -11.280570 17A -11.270951 18A -11.269733
19A -11.268429 20A -11.267219 21A -11.265169
22A -11.264119 23A -11.263600 24A -11.263462
25A -11.263458 26A -11.262547 27A -11.261745
28A -11.259252 29A -11.251559 30A -11.249998
31A -11.240267 32A -11.232772 33A -1.645157
34A -1.411154 35A -1.404717 36A -1.386988
37A -1.342859 38A -1.278370 39A -1.228463
40A -1.194803 41A -1.186270 42A -1.160341
43A -1.156296 44A -1.075894 45A -1.073360
46A -1.061411 47A -1.052455 48A -1.049351
49A -0.999944 50A -0.976943 51A -0.923950
52A -0.916397 53A -0.895931 54A -0.886290
55A -0.877363 56A -0.856911 57A -0.833723
58A -0.831416 59A -0.822038 60A -0.782950
61A -0.779205 62A -0.764551 63A -0.762184
64A -0.732903 65A -0.724327 66A -0.717340
67A -0.711911 68A -0.710535 69A -0.695920
70A -0.692090 71A -0.675985 72A -0.669994
73A -0.657582 74A -0.654671 75A -0.650551
76A -0.639628 77A -0.635998 78A -0.633059
79A -0.631823 80A -0.625683 81A -0.622389
82A -0.616590 83A -0.613141 84A -0.599344
85A -0.595810 86A -0.574470 87A -0.567053
88A -0.560986 89A -0.559230 90A -0.553682
91A -0.544004 92A -0.537450 93A -0.534572
94A -0.530147 95A -0.528671 96A -0.522784
97A -0.520533 98A -0.515356 99A -0.511512
100A -0.507220 101A -0.504792 102A -0.475726
103A -0.445960 104A -0.434446 105A -0.433229
106A -0.422338 107A -0.414442 108A -0.399918
109A -0.380638 110A -0.365696 111A -0.360485
112A -0.358502 113A -0.347358 114A -0.334060
Virtual:
115A 0.060874 116A 0.078797 117A 0.099865
118A 0.117619 119A 0.133475 120A 0.135542
121A 0.151404 122A 0.154403 123A 0.160241
124A 0.168258 125A 0.170076 126A 0.174816
127A 0.183231 128A 0.187231 129A 0.190616
130A 0.194560 131A 0.197724 132A 0.202765
133A 0.213127 134A 0.215879 135A 0.219500
136A 0.223257 137A 0.227389 138A 0.230106
139A 0.241749 140A 0.251128 141A 0.262208
142A 0.267423 143A 0.269702 144A 0.284339
145A 0.288226 146A 0.298231 147A 0.304791
148A 0.321158 149A 0.324942 150A 0.336099
151A 0.340088 152A 0.346355 153A 0.352402
154A 0.361918 155A 0.369555 156A 0.378163
157A 0.381048 158A 0.382921 159A 0.385550
160A 0.395460 161A 0.400950 162A 0.408982
163A 0.418227 164A 0.424349 165A 0.429420
166A 0.430603 167A 0.437923 168A 0.444807
169A 0.452609 170A 0.453827 171A 0.458162
172A 0.470810 173A 0.481210 174A 0.485997
175A 0.489402 176A 0.494843 177A 0.501123
178A 0.510857 179A 0.527289 180A 0.532807
181A 0.532983 182A 0.539710 183A 0.541373
184A 0.543664 185A 0.550634 186A 0.559548
187A 0.560553 188A 0.569355 189A 0.571339
190A 0.575885 191A 0.581550 192A 0.583813
193A 0.586981 194A 0.590771 195A 0.595326
196A 0.597102 197A 0.604527 198A 0.607826
199A 0.611693 200A 0.612661 201A 0.617344
202A 0.623521 203A 0.625834 204A 0.629509
205A 0.634943 206A 0.642661 207A 0.645865
208A 0.654263 209A 0.656325 210A 0.666899
211A 0.671558 212A 0.673799 213A 0.683224
214A 0.692857 215A 0.696275 216A 0.698990
217A 0.705552 218A 0.709562 219A 0.720242
220A 0.720540 221A 0.727232 222A 0.728323
223A 0.730507 224A 0.736513 225A 0.742622
226A 0.746625 227A 0.751530 228A 0.755070
229A 0.758994 230A 0.767234 231A 0.770491
232A 0.779499 233A 0.782033 234A 0.790513
235A 0.791482 236A 0.796649 237A 0.799382
238A 0.802855 239A 0.805798 240A 0.809866
241A 0.812731 242A 0.816885 243A 0.819158
244A 0.822172 245A 0.825016 246A 0.827385
247A 0.828680 248A 0.836080 249A 0.840202
250A 0.846830 251A 0.852710 252A 0.855111
253A 0.859290 254A 0.859577 255A 0.866909
256A 0.873866 257A 0.876683 258A 0.880168
259A 0.887469 260A 0.893704 261A 0.897304
262A 0.903743 263A 0.910573 264A 0.914122
265A 0.918739 266A 0.924934 267A 0.929966
268A 0.939827 269A 0.944176 270A 0.951915
271A 0.959519 272A 0.963012 273A 0.966103
274A 0.983816 275A 0.991270 276A 1.001454
277A 1.011121 278A 1.013466 279A 1.025751
280A 1.033424 281A 1.040158 282A 1.045853
283A 1.050480 284A 1.056842 285A 1.064081
286A 1.071995 287A 1.079019 288A 1.084348
289A 1.091462 290A 1.098035 291A 1.108127
292A 1.114654 293A 1.120070 294A 1.131162
295A 1.147419 296A 1.154240 297A 1.160122
298A 1.171576 299A 1.180010 300A 1.182675
301A 1.187311 302A 1.192988 303A 1.205656
304A 1.210136 305A 1.215139 306A 1.225242
307A 1.230827 308A 1.249895 309A 1.252148
310A 1.259568 311A 1.267436 312A 1.275431
313A 1.281930 314A 1.285258 315A 1.299743
316A 1.310138 317A 1.317010 318A 1.319144
319A 1.337882 320A 1.356465 321A 1.364000
322A 1.371559 323A 1.381735 324A 1.402370
325A 1.405288 326A 1.414913 327A 1.423845
328A 1.425798 329A 1.443181 330A 1.444823
331A 1.451204 332A 1.452911 333A 1.464014
334A 1.471404 335A 1.483568 336A 1.503683
337A 1.518808 338A 1.524071 339A 1.526604
340A 1.537593 341A 1.559182 342A 1.564202
343A 1.566139 344A 1.569892 345A 1.582036
346A 1.596147 347A 1.613249 348A 1.617677
349A 1.634721 350A 1.653866 351A 1.664666
352A 1.673526 353A 1.688069 354A 1.704294
355A 1.707766 356A 1.711107 357A 1.717905
358A 1.721324 359A 1.726857 360A 1.743126
361A 1.754107 362A 1.758101 363A 1.762053
364A 1.768725 365A 1.770943 366A 1.784619
367A 1.791059 368A 1.811550 369A 1.818757
370A 1.823621 371A 1.832436 372A 1.846713
373A 1.851355 374A 1.859301 375A 1.861607
376A 1.867859 377A 1.873695 378A 1.885387
379A 1.893406 380A 1.910006 381A 1.926645
382A 1.928939 383A 1.931866 384A 1.942656
385A 1.949220 386A 1.954168 387A 1.969777
388A 1.974823 389A 1.979818 390A 1.989838
391A 1.997063 392A 2.006759 393A 2.008635
394A 2.008861 395A 2.020767 396A 2.034118
397A 2.039436 398A 2.052001 399A 2.066444
400A 2.084576 401A 2.087853 402A 2.093643
403A 2.094537 404A 2.104093 405A 2.111635
406A 2.114631 407A 2.121651 408A 2.136846
409A 2.144354 410A 2.156764 411A 2.160855
412A 2.180724 413A 2.182293 414A 2.185311
415A 2.191464 416A 2.196493 417A 2.203483
418A 2.219463 419A 2.221609 420A 2.224506
421A 2.229962 422A 2.261197 423A 2.266137
424A 2.269649 425A 2.282808 426A 2.289957
427A 2.301586 428A 2.312789 429A 2.326301
430A 2.339779 431A 2.345265 432A 2.363481
433A 2.394753 434A 2.415336 435A 2.417152
436A 2.452862 437A 2.471701 438A 2.484586
439A 2.502230 440A 2.516127 441A 2.545843
442A 2.547743 443A 2.562333 444A 2.569115
445A 2.582669 446A 2.585653 447A 2.598883
448A 2.602711 449A 2.610277 450A 2.617317
451A 2.618592 452A 2.627673 453A 2.634643
454A 2.636198 455A 2.645606 456A 2.647747
457A 2.658248 458A 2.669205 459A 2.696495
460A 2.709323 461A 2.711925 462A 2.722270
463A 2.735553 464A 2.746828 465A 2.752075
466A 2.779703 467A 2.796711 468A 2.810145
469A 2.824244 470A 2.845331 471A 2.864926
472A 2.874804 473A 2.893786 474A 2.902783
475A 2.908912 476A 2.925868 477A 2.930311
478A 2.933670 479A 2.939616 480A 2.949247
481A 2.965879 482A 2.969836 483A 2.994473
484A 3.012443 485A 3.018058 486A 3.026346
487A 3.031203 488A 3.034022 489A 3.071228
490A 3.086348 491A 3.091291 492A 3.103335
493A 3.105817 494A 3.112313 495A 3.139420
496A 3.162619 497A 3.170854 498A 3.182648
499A 3.195951 500A 3.203683 501A 3.223611
502A 3.233000 503A 3.238106 504A 3.243468
505A 3.247050 506A 3.255109 507A 3.268201
508A 3.298199 509A 3.310374 510A 3.326734
511A 3.332827 512A 3.336748 513A 3.347818
514A 3.350306 515A 3.384409 516A 3.412796
517A 3.424142 518A 3.434497 519A 3.438776
520A 3.456076 521A 3.468571 522A 3.485245
523A 3.492850 524A 3.513971 525A 3.535039
526A 3.570712 527A 3.575939 528A 3.579770
529A 3.597528 530A 3.616121 531A 3.634802
532A 3.660199 533A 3.678914 534A 3.679440
535A 3.684554 536A 3.689528 537A 3.697445
538A 3.701557 539A 3.704901 540A 3.714003
541A 3.720236 542A 3.732341 543A 3.747506
544A 3.761023 545A 3.761606 546A 3.766662
547A 3.775444 548A 3.812750 549A 3.826262
550A 3.832965 551A 3.836896 552A 3.848370
553A 3.862222 554A 3.875465 555A 3.899973
556A 3.907948 557A 3.927529 558A 3.929342
559A 3.970967 560A 3.986983 561A 4.007326
562A 4.025189 563A 4.038702 564A 4.071724
565A 4.080013 566A 4.085801 567A 4.140784
568A 4.156520 569A 4.163642 570A 4.203999
571A 4.218039 572A 4.235069 573A 4.239909
574A 4.250087 575A 4.294419 576A 4.316454
577A 4.346220 578A 4.356449 579A 4.365135
580A 4.394815 581A 4.407865 582A 4.420581
583A 4.442349 584A 4.468361 585A 4.507329
586A 4.552566 587A 4.574237 588A 4.610166
589A 4.646806 590A 4.679812 591A 4.749931
592A 4.959041 593A 5.054068 594A 5.192906
595A 5.195684 596A 5.201229 597A 5.219404
598A 5.325886 599A 5.373820 600A 5.482814
601A 5.497046 602A 5.511142 603A 5.519087
604A 5.634722 605A 5.661674 606A 5.662052
607A 5.974392 608A 6.232791 609A 6.243190
610A 6.291716 611A 6.753760 612A 6.901696
613A 7.197711 614A 24.394747 615A 24.424743
616A 24.585788 617A 24.668730 618A 24.761539
619A 24.813450 620A 24.831902 621A 24.878960
622A 24.923909 623A 24.937747 624A 24.939777
625A 24.948516 626A 24.963459 627A 24.983222
628A 24.999989 629A 25.010403 630A 25.032043
631A 25.064713 632A 25.158303 633A 25.187400
634A 25.204577 635A 25.227051 636A 25.276118
637A 25.308315 638A 36.907001 639A 36.958298
640A 36.968321 641A 37.000929 642A 51.728567
643A 51.734374 644A 51.738976 645A 68.762318
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.30096179439784
=> Energetics <=
Nuclear Repulsion Energy = 3020.4148541897307041
One-Electron Energy = -8005.6379251758917235
Two-Electron Energy = 3520.9221091917634112
Total Energy = -1464.3009617943980629
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10337.2289 Y: 16149.8998 Z: 12685.5060
Electronic Dipole Moment: (a.u.)
X: -10333.8113 Y: -16149.0860 Z: -12684.2028
Dipole Moment: (a.u.)
X: 3.4177 Y: 0.8138 Z: 1.3033 Total: 3.7472
Dipole Moment: (Debye)
X: 8.6868 Y: 2.0685 Z: 3.3126 Total: 9.5243
*** tstop() called on rescomp1066 at Sun Aug 6 16:34:09 2017
Module time:
user time = 1078.57 seconds = 17.98 minutes
system time = 12.51 seconds = 0.21 minutes
total time = 459 seconds = 7.65 minutes
Total time:
user time = 5098.09 seconds = 84.97 minutes
system time = 54.46 seconds = 0.91 minutes
total time = 2287 seconds = 38.12 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:34:09 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.902435246709 44.003494847928 30.039278597833 12.000000000000
C 20.939001449795 44.542352466280 29.129323113986 12.000000000000
C 20.923005424666 43.076990723263 29.450591544156 12.000000000000
C 20.437295772174 42.180796333494 28.306744072923 12.000000000000
O 19.346744741539 42.302554663209 27.802227152109 15.994914619560
N 21.346348190224 41.212080789354 27.873010511607 14.003074004780
C 21.064667809395 40.256727924212 26.815529468642 12.000000000000
C 21.361690166084 38.884720403640 27.373590805322 12.000000000000
C 22.648543149612 41.085585708338 28.519302323227 12.000000000000
C 23.511275150657 39.898511046581 28.102108019057 12.000000000000
N 22.784929663763 38.741195723529 27.586539909434 14.003074004780
C 23.468373735890 37.551423296458 27.362880017620 12.000000000000
O 22.947637066566 36.550477222765 26.970671692032 15.994914619560
C 24.924085786738 37.564504300179 27.781242353807 12.000000000000
C 25.188045985035 36.887753494350 28.984024744712 12.000000000000
C 26.009425593199 37.979005626049 27.037358911475 12.000000000000
F 25.808433354582 38.581886365859 25.862558576712 18.998403224000
C 27.306107158781 37.885382083677 27.541243544090 12.000000000000
C 27.525801593328 37.319915323166 28.793043447457 12.000000000000
C 26.438318937386 36.811043670336 29.534300452734 12.000000000000
C 26.679924411577 36.232328991819 30.953128281758 12.000000000000
C 25.728887444722 35.108886363509 31.410074177344 12.000000000000
C 26.184097733326 33.736264660308 31.677702507883 12.000000000000
C 27.517708249438 33.252616510348 31.548311457476 12.000000000000
C 27.869433829650 31.941288150066 31.808477785600 12.000000000000
C 26.876733649570 31.056824343662 32.251311640162 12.000000000000
C 25.571389239870 31.496011545971 32.375678484121 12.000000000000
C 25.213674469673 32.830746535824 32.127674995910 12.000000000000
C 23.855413019480 33.304772005340 32.321685855583 12.000000000000
O 22.946835412775 32.609270792812 32.722977108926 15.994914619560
N 23.570227910651 34.588275058577 32.014203561566 14.003074004780
N 24.526309298478 35.499044865955 31.641385607035 14.003074004780
H 19.960108297237 44.240279525333 31.097821995395 1.007825032070
H 18.874613438296 43.942405471169 29.711300679529 1.007825032070
H 20.662043606305 44.873595833771 28.136253350190 1.007825032070
H 21.729626700493 45.163098169007 29.539731144521 1.007825032070
H 21.692153796578 42.664382154266 30.085523781378 1.007825032070
H 20.026037015303 40.337815178473 26.509518419502 1.007825032070
H 21.703677314018 40.460638515302 25.954274606607 1.007825032070
H 20.850767348425 38.788935061068 28.333906742437 1.007825032070
H 21.006200608856 38.103776482296 26.707622421906 1.007825032070
H 23.220693719286 41.993468077790 28.325932158853 1.007825032070
H 22.485682987584 41.000054609256 29.591596273222 1.007825032070
H 24.222268657289 40.225671625704 27.345077092722 1.007825032070
H 24.065998329164 39.593287664018 28.986715700659 1.007825032070
H 24.350409152726 36.491128497074 29.525246919081 1.007825032070
H 28.135260318004 38.278430252368 26.979352966112 1.007825032070
H 28.520146962568 37.271599352345 29.199912353697 1.007825032070
H 27.682426269988 35.834215361083 31.037002731449 1.007825032070
H 26.575905224660 37.071076671815 31.638083283370 1.007825032070
H 28.304590180454 33.917727987590 31.253546187850 1.007825032070
H 28.872521083226 31.571582352584 31.683508029844 1.007825032070
H 27.171560708118 30.048798553893 32.483503301601 1.007825032070
H 24.801983220255 30.812678056482 32.686468588131 1.007825032070
H 22.638920415835 34.927014710455 32.065123549646 1.007825032070
Nuclear repulsion = 3020.414854189730704
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.012651788007 -0.004639116056 -0.013734493347
2 -0.009053467863 -0.022202493147 0.004557897564
3 0.010769027658 0.017360703850 0.014823125759
4 -0.002584498979 0.018759035034 0.010831364484
5 -0.024172079846 -0.000431361151 -0.009928709657
6 0.009905461933 -0.022269596382 -0.009895143145
7 0.005575873860 -0.006940305462 -0.001846787380
8 0.006464311284 0.013773308956 0.002498796586
9 0.008521586677 -0.007826478495 -0.009566085113
10 -0.007433651817 0.004812649922 0.009262402394
11 -0.022561147733 0.019182497470 0.001674333707
12 0.021121680999 -0.022028898277 -0.000254079491
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14 -0.012017701395 0.026248638756 0.000521042932
15 0.013815271859 -0.013421241642 0.003670845031
16 0.003808380362 -0.009417323519 -0.009050204807
17 -0.002649589481 0.004495609198 -0.006325650824
18 0.000243896904 0.002225756813 -0.006501873560
19 0.020096026462 0.001093547538 0.003490681139
20 -0.023944917794 0.009934290731 -0.005330218122
21 0.008301512148 0.007168664085 0.006727766564
22 0.015556087461 -0.027870258219 -0.009156063434
23 -0.007445940740 0.019996917592 -0.003117938319
24 0.001527629929 -0.009397572264 0.004091265404
25 0.022191075609 -0.004091238892 -0.005560248385
26 -0.000263652003 -0.009154036892 0.005930526312
27 0.003326161654 0.003481029137 -0.006671202281
28 -0.031305246975 -0.003281877086 0.010073985190
29 0.061781090533 0.023818988910 -0.014111971976
30 -0.018032547677 -0.000211213450 0.004286221634
31 -0.052469164824 -0.018324547953 0.009933649754
32 -0.001878419609 0.019735769300 0.008479085807
33 -0.005979798876 0.003114397936 0.006711988141
34 -0.007735136743 0.003089688368 0.005147005743
35 0.002232753999 0.007318877921 -0.004389237630
36 0.003639038186 0.007295436497 -0.001012915578
37 0.006729072407 -0.009280285049 0.002219644402
38 -0.005309714332 -0.002038364796 -0.003541662917
39 0.004463661444 0.001402085143 -0.000633751745
40 0.002914211234 0.002679494497 0.005633459789
41 -0.004778761705 -0.001656247598 -0.003620771475
42 -0.001368321673 0.004865087133 -0.005845757230
43 -0.003833302842 -0.000700703220 0.004966534097
44 0.001341266881 0.000415791356 -0.004608526115
45 -0.001161907117 -0.005628966473 0.005796555944
46 -0.001497069421 -0.001148448887 0.001581345031
47 0.002996334687 0.001048027500 0.002443821388
48 -0.000409069585 -0.000658620805 0.002152476303
49 -0.001645717146 -0.009789137758 0.002687732620
50 -0.002438650146 0.006245805569 -0.002273844918
51 0.000998111806 -0.001970553184 0.003302887007
52 -0.000296715143 -0.006639704786 -0.000257620426
53 0.007092651251 0.001119329642 0.000546021129
54 -0.000260818484 -0.002207557788 -0.001153139466
55 -0.002095999992 0.002042977929 -0.003772140768
*** tstop() called on rescomp1066 at Sun Aug 6 16:41:02 2017
Module time:
user time = 815.40 seconds = 13.59 minutes
system time = 4.59 seconds = 0.08 minutes
total time = 413 seconds = 6.88 minutes
Total time:
user time = 5913.49 seconds = 98.56 minutes
system time = 59.05 seconds = 0.98 minutes
total time = 2700 seconds = 45.00 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.6101519938 83.1545541524 56.7660097794
C 39.5689782362 84.1728474757 55.0464431218
C 39.5387501295 81.4037150958 55.6535524699
C 38.6208919062 79.7101531373 53.4919940115
O 36.5600491244 79.9402430349 52.5385952018
N 40.3387520167 77.8795460582 52.6723563660
C 39.8064532400 76.0741907829 50.6740068041
C 40.3677441495 73.4814723167 51.7285898957
C 42.7995438616 77.6405049980 53.8936708919
C 44.4298710697 75.3972589880 53.1052879128
N 43.0572770216 73.2102499780 52.1310053828
C 44.3487991450 70.9619059304 51.7083494403
O 43.3647494527 69.0703919773 50.9671831179
C 47.0996962495 70.9866254449 52.4989396800
C 47.5985087342 69.7077517617 54.7718689963
C 49.1506912448 71.7699194326 51.0932036992
F 48.7708709590 72.9091989216 48.8731528057
C 51.6010642853 71.5929965779 52.0454076574
C 52.0162265995 70.5244192633 54.4109666480
C 49.9611822055 69.5627912026 55.8117393820
C 50.4177503840 68.4691789511 58.4929354086
C 48.6205509744 66.3461800576 59.3564380088
C 49.4807737527 63.7523009545 59.8621822589
C 52.0009323961 62.8383384064 59.6176686096
C 52.6655974166 60.3602869352 60.1093117188
C 50.7896659442 58.6888925667 60.9461464263
C 48.3229225008 59.5188361001 61.1811657013
C 47.6469395514 62.0411196909 60.7125070286
C 45.0801973937 62.9368980083 61.0791344202
O 43.3632345465 61.6225911915 61.8374649886
N 44.5412756408 65.3623672696 60.4980770938
N 46.3480076246 67.0834727757 59.7935532623
H 37.7191382645 83.6020123452 58.7663669005
H 35.6678502625 83.0391119607 56.1462213361
H 39.0456037617 84.7988067236 53.1698132373
H 41.0630434338 85.3458868521 55.8220019022
H 40.9922299080 80.6239979003 56.8534005112
H 37.8437254860 76.2274234863 50.0957297275
H 41.0140062000 76.4595259556 49.0464709842
H 39.4022399490 73.3004642517 53.5433240179
H 39.6959662432 72.0057021802 50.4700920379
H 43.8807517451 79.3561540371 53.5282542389
H 42.4917827574 77.4788746449 55.9200127913
H 45.7734540795 76.0155028840 51.6747067879
H 45.4781459566 74.8204703856 54.7769541661
H 46.0156045224 68.9582391394 55.7946306829
H 53.1679366785 72.3357499737 50.9835883484
H 53.8952670289 70.4331153106 55.1798374528
H 52.3122043441 67.7168532193 58.6514351481
H 50.2211826081 70.0541823609 59.7873127750
H 53.4879237446 64.0952169463 59.0606429765
H 54.5611576133 59.6616442282 59.8731531055
H 51.3468083414 56.7839998891 61.3849250767
H 46.8689558387 58.2275229475 61.7684738827
H 42.7813595301 66.0024924420 60.5943019260
0.0126517880 -0.0046391161 -0.0137344933
-0.0090534679 -0.0222024931 0.0045578976
0.0107690277 0.0173607038 0.0148231258
-0.0025844990 0.0187590350 0.0108313645
-0.0241720798 -0.0004313612 -0.0099287097
0.0099054619 -0.0222695964 -0.0098951431
0.0055758739 -0.0069403055 -0.0018467874
0.0064643113 0.0137733090 0.0024987966
0.0085215867 -0.0078264785 -0.0095660851
-0.0074336518 0.0048126499 0.0092624024
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0.0211216810 -0.0220288983 -0.0002540795
-0.0034409549 -0.0094982572 -0.0018824234
-0.0120177014 0.0262486388 0.0005210429
0.0138152719 -0.0134212416 0.0036708450
0.0038083804 -0.0094173235 -0.0090502048
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0.0002438969 0.0022257568 -0.0065018736
0.0200960265 0.0010935475 0.0034906811
-0.0239449178 0.0099342907 -0.0053302181
0.0083015121 0.0071686641 0.0067277666
0.0155560875 -0.0278702582 -0.0091560634
-0.0074459407 0.0199969176 -0.0031179383
0.0015276299 -0.0093975723 0.0040912654
0.0221910756 -0.0040912389 -0.0055602484
-0.0002636520 -0.0091540369 0.0059305263
0.0033261617 0.0034810291 -0.0066712023
-0.0313052470 -0.0032818771 0.0100739852
0.0617810905 0.0238189889 -0.0141119720
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0.0022327540 0.0073188779 -0.0043892376
0.0036390382 0.0072954365 -0.0010129156
0.0067290724 -0.0092802850 0.0022196444
-0.0053097143 -0.0020383648 -0.0035416629
0.0044636614 0.0014020851 -0.0006337517
0.0029142112 0.0026794945 0.0056334598
-0.0047787617 -0.0016562476 -0.0036207715
-0.0013683217 0.0048650871 -0.0058457572
-0.0038333028 -0.0007007032 0.0049665341
0.0013412669 0.0004157914 -0.0046085261
-0.0011619071 -0.0056289665 0.0057965559
-0.0014970694 -0.0011484489 0.0015813450
0.0029963347 0.0010480275 0.0024438214
-0.0004090696 -0.0006586208 0.0021524763
-0.0016457171 -0.0097891378 0.0026877326
-0.0024386501 0.0062458056 -0.0022738449
0.0009981118 -0.0019705532 0.0033028870
-0.0002967151 -0.0066397048 -0.0002576204
0.0070926513 0.0011193296 0.0005460211
-0.0002608185 -0.0022075578 -0.0011531395
-0.0020960000 0.0020429779 -0.0037721408
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.798362 1.480830
R(1,3) = 2.832400 1.498841
R(1,33) = 2.052687 1.086235
R(1,34) = 2.042058 1.080611
R(2,3) = 2.835064 1.500251
R(2,35) = 2.046335 1.082874
R(2,36) = 2.051766 1.085748
R(3,4) = 2.895333 1.532144
R(3,37) = 2.039656 1.079340
R(4,5) = 2.282320 1.207752
R(4,6) = 2.640828 1.397466
R(6,7) = 2.745187 1.452690
R(6,9) = 2.757580 1.459248
R(7,8) = 2.854712 1.510649
R(7,38) = 2.051874 1.085805
R(7,39) = 2.062896 1.091638
R(8,11) = 2.732963 1.446222
R(8,40) = 2.063546 1.091982
R(8,41) = 2.052559 1.086168
R(9,10) = 2.882996 1.525616
R(9,42) = 2.060580 1.090412
R(9,43) = 2.055943 1.087958
R(10,11) = 2.759755 1.460400
R(10,44) = 2.057669 1.088872
R(10,45) = 2.055732 1.087846
R(11,12) = 2.627112 1.390208
R(12,13) = 2.257323 1.194524
R(12,14) = 2.862355 1.514693
R(14,15) = 2.655285 1.405116
R(14,16) = 2.606957 1.379542
R(15,20) = 2.585454 1.368163
R(15,46) = 2.028151 1.073251
R(16,17) = 2.524054 1.335672
R(16,18) = 2.634829 1.394291
R(18,19) = 2.628704 1.391050
R(18,47) = 2.033281 1.075966
R(19,20) = 2.666477 1.411039
R(19,48) = 2.032312 1.075453
R(20,21) = 2.931425 1.551243
R(21,22) = 2.912505 1.541231
R(21,49) = 2.044522 1.081915
R(21,50) = 2.055794 1.087879
R(22,23) = 2.779203 1.470691
R(22,32) = 2.428811 1.285272
R(23,24) = 2.691898 1.424491
R(23,28) = 2.648422 1.401485
R(24,25) = 2.612323 1.382382
R(24,51) = 2.025133 1.071654
R(25,26) = 2.648201 1.401368
R(25,52) = 2.033967 1.076329
R(26,27) = 2.613209 1.382851
R(26,53) = 2.032622 1.075617
R(27,28) = 2.653019 1.403917
R(27,54) = 2.031364 1.074952
R(28,29) = 2.743173 1.451625
R(29,30) = 2.291381 1.212547
R(29,31) = 2.551659 1.350280
R(31,32) = 2.592844 1.372074
R(31,55) = 1.875186 0.992306
B(1,2,3) = 1.053561 60.364614
B(1,2,35) = 2.089564 119.723193
B(1,2,36) = 2.077721 119.044643
B(1,3,2) = 1.032814 59.175896
B(1,3,4) = 2.025213 116.036140
B(1,3,37) = 2.083436 119.372079
B(2,1,3) = 1.055217 60.459491
B(2,1,33) = 2.074116 118.838105
B(2,1,34) = 2.094235 119.990845
B(2,3,4) = 1.998556 114.508819
B(2,3,37) = 2.084909 119.456476
B(3,1,33) = 2.072984 118.773209
B(3,1,34) = 2.086894 119.570246
B(3,2,35) = 2.085683 119.500822
B(3,2,36) = 2.077439 119.028515
B(3,4,5) = 2.140219 122.625524
B(3,4,6) = 2.016358 115.528805
B(4,3,37) = 2.028040 116.198110
B(4,6,7) = 2.159971 123.757233
B(4,6,9) = 2.097999 120.206484
B(5,4,6) = 2.126578 121.843936
B(6,7,8) = 1.865280 106.872697
B(6,7,38) = 1.919332 109.969639
B(6,7,39) = 1.915556 109.753283
B(6,9,10) = 2.038649 116.805993
B(6,9,42) = 1.893911 108.513133
B(6,9,43) = 1.885726 108.044121
B(7,6,9) = 2.024646 116.003661
B(7,8,11) = 1.915612 109.756458
B(7,8,40) = 1.888670 108.212801
B(7,8,41) = 1.941369 111.232266
B(8,7,38) = 1.939080 111.101126
B(8,7,39) = 1.924112 110.243511
B(8,11,10) = 2.051941 117.567564
B(8,11,12) = 2.147238 123.027689
B(9,10,11) = 2.017391 115.588007
B(9,10,44) = 1.902427 109.001021
B(9,10,45) = 1.859080 106.517466
B(10,9,42) = 1.878246 107.615579
B(10,9,43) = 1.868162 107.037810
B(10,11,12) = 2.083457 119.373295
B(11,8,40) = 1.898906 108.799321
B(11,8,41) = 1.918793 109.938713
B(11,10,44) = 1.893802 108.506834
B(11,10,45) = 1.894783 108.563050
B(11,12,13) = 2.159935 123.755178
B(11,12,14) = 2.004950 114.875168
B(12,14,15) = 1.996336 114.381607
B(12,14,16) = 2.226558 127.572404
B(13,12,14) = 2.114006 121.123608
B(14,15,20) = 2.144752 122.885223
B(14,15,46) = 2.052220 117.583524
B(14,16,17) = 2.084620 119.439901
B(14,16,18) = 2.113690 121.105505
B(15,14,16) = 2.047099 117.290131
B(15,20,19) = 2.063241 118.214984
B(15,20,21) = 2.130711 122.080768
B(16,18,19) = 2.093688 119.959509
B(16,18,47) = 2.098337 120.225875
B(17,16,18) = 2.080729 119.216991
B(18,19,20) = 2.091649 119.842663
B(18,19,48) = 2.099874 120.313909
B(19,18,47) = 2.090625 119.784013
B(19,20,21) = 2.088619 119.669078
B(20,15,46) = 2.082512 119.319128
B(20,19,48) = 2.091657 119.843137
B(20,21,22) = 2.034208 116.551523
B(20,21,49) = 1.931039 110.640382
B(20,21,50) = 1.847676 105.864063
B(21,22,23) = 2.145131 122.906975
B(21,22,32) = 1.992643 114.170054
B(22,21,49) = 1.855176 106.293773
B(22,21,50) = 1.892648 108.440738
B(22,23,24) = 2.202014 126.166113
B(22,23,28) = 2.034356 116.560012
B(22,32,31) = 2.093682 119.959168
B(23,22,32) = 2.141442 122.695613
B(23,24,25) = 2.145015 122.900324
B(23,24,51) = 2.096343 120.111578
B(23,28,27) = 2.088128 119.640945
B(23,28,29) = 2.071240 118.673299
B(24,23,28) = 2.046588 117.260857
B(24,25,26) = 2.069103 118.550859
B(24,25,52) = 2.142543 122.758685
B(25,24,51) = 2.041689 116.980183
B(25,26,27) = 2.090528 119.778437
B(25,26,53) = 2.055030 117.744532
B(26,25,52) = 2.071538 118.690368
B(26,27,28) = 2.125363 121.774305
B(26,27,54) = 2.094109 119.983609
B(27,26,53) = 2.137627 122.477023
B(27,28,29) = 2.123813 121.685547
B(28,27,54) = 2.063559 118.233249
B(28,29,30) = 2.162828 123.920912
B(28,29,31) = 2.068700 118.527789
B(29,31,32) = 2.147983 123.070337
B(29,31,55) = 2.107168 120.731816
B(30,29,31) = 2.051412 117.537263
B(32,31,55) = 2.027875 116.188655
B(33,1,34) = 1.937562 111.014125
B(35,2,36) = 1.936926 110.977694
B(38,7,39) = 1.900366 108.882930
B(40,8,41) = 1.899700 108.844813
B(42,9,43) = 1.895244 108.589483
B(44,10,45) = 1.893035 108.462896
B(49,21,50) = 1.900213 108.874159
D(1,2,3,4) = 1.864727 106.840991
D(1,2,3,37) = -1.895429 -108.600109
D(1,3,2,35) = -1.910837 -109.482873
D(1,3,2,36) = 1.899788 108.849825
D(1,3,4,5) = 0.136231 7.805451
D(1,3,4,6) = -3.013591 -172.666031
D(2,1,3,4) = -1.819490 -104.249123
D(2,1,3,37) = 1.897887 108.740925
D(2,3,1,33) = -1.897892 -108.741186
D(2,3,1,34) = 1.916698 109.818685
D(2,3,4,5) = -1.018648 -58.364203
D(2,3,4,6) = 2.114716 121.164316
D(3,1,2,35) = 1.904539 109.122021
D(3,1,2,36) = -1.899330 -108.823578
D(3,2,1,33) = 1.896050 108.635689
D(3,2,1,34) = -1.904821 -109.138190
D(3,4,6,7) = 3.125219 179.061863
D(3,4,6,9) = 0.021367 1.224233
D(4,3,1,33) = 2.565803 147.009691
D(4,3,1,34) = 0.097207 5.569562
D(4,3,2,35) = -0.046110 -2.641882
D(4,3,2,36) = -2.518670 -144.309185
D(4,6,7,8) = -2.220868 -127.246344
D(4,6,7,38) = -0.114318 -6.549960
D(4,6,7,39) = 1.975873 113.209185
D(4,6,9,10) = 3.015360 172.767415
D(4,6,9,42) = -1.142246 -65.445893
D(4,6,9,43) = 0.909539 52.112755
D(5,4,3,37) = 2.720608 155.879354
D(5,4,6,7) = -0.024532 -1.405580
D(5,4,6,9) = -3.128384 -179.243210
D(6,4,3,37) = -0.429214 -24.592128
D(6,7,8,11) = -1.194628 -68.447163
D(6,7,8,40) = 0.875278 50.149718
D(6,7,8,41) = 2.961195 169.663973
D(6,9,10,11) = -0.445972 -25.552297
D(6,9,10,44) = 1.691832 96.934860
D(6,9,10,45) = -2.552142 -146.226980
D(7,6,9,10) = -0.091322 -5.232363
D(7,6,9,42) = 2.034257 116.554329
D(7,6,9,43) = -2.197143 -125.887023
D(7,8,11,10) = 0.681438 39.043511
D(7,8,11,12) = -2.496033 -143.012162
D(8,7,6,9) = 0.884436 50.674444
D(8,11,10,9) = 0.124413 7.128344
D(8,11,10,44) = -2.017967 -115.620998
D(8,11,10,45) = 2.211129 126.688364
D(8,11,12,13) = 0.007596 0.435231
D(8,11,12,14) = -3.035291 -173.909392
D(9,6,7,38) = 2.990985 171.370827
D(9,6,7,39) = -1.202009 -68.870028
D(9,10,11,12) = -2.982662 -170.893942
D(10,11,8,40) = -1.382135 -79.190523
D(10,11,8,41) = 2.822227 161.701707
D(10,11,12,13) = 3.112692 178.344104
D(10,11,12,14) = 0.069804 3.999481
D(11,8,7,38) = 2.994650 171.580792
D(11,8,7,39) = 0.886287 50.780495
D(11,10,9,42) = -2.579721 -147.807113
D(11,10,9,43) = 1.669118 95.633421
D(11,12,14,15) = 1.806769 103.520249
D(11,12,14,16) = -1.514982 -86.802048
D(12,11,8,40) = 1.723579 98.753804
D(12,11,8,41) = -0.355244 -20.353966
D(12,11,10,44) = 1.158143 66.356716
D(12,11,10,45) = -0.895946 -51.333923
D(12,14,15,20) = -3.121607 -178.854921
D(12,14,15,46) = -0.073133 -4.190232
D(12,14,16,17) = 0.141254 8.093276
D(12,14,16,18) = -3.098850 -177.551000
D(13,12,14,15) = -1.238968 -70.987628
D(13,12,14,16) = 1.722467 98.690075
D(14,15,20,19) = -0.112577 -6.450169
D(14,15,20,21) = 2.991218 171.384188
D(14,16,18,19) = 0.042967 2.461843
D(14,16,18,47) = -3.063433 -175.521804
D(15,14,16,17) = 3.098154 177.511129
D(15,14,16,18) = -0.141950 -8.133148
D(15,20,19,18) = 0.005171 0.296268
D(15,20,19,48) = -3.139838 -179.899471
D(15,20,21,22) = 0.562426 32.224635
D(15,20,21,49) = 2.684039 153.784097
D(15,20,21,50) = -1.543121 -88.414305
D(16,14,15,20) = 0.180480 10.340724
D(16,14,15,46) = -3.054232 -174.994587
D(16,18,19,20) = 0.028686 1.643606
D(16,18,19,48) = -3.109474 -178.159721
D(17,16,18,19) = 3.086265 176.829931
D(17,16,18,47) = -0.020136 -1.153717
D(18,19,20,21) = -3.099564 -177.591947
D(19,20,15,46) = 3.123680 178.973709
D(19,20,21,22) = -2.617499 -149.971632
D(19,20,21,49) = -0.495886 -28.412169
D(19,20,21,50) = 1.560140 89.389429
D(20,19,18,47) = 3.135243 179.636217
D(20,21,22,23) = 2.010954 115.219163
D(20,21,22,32) = -1.223992 -70.129584
D(21,20,15,46) = -0.055710 -3.191934
D(21,20,19,48) = 0.038612 2.212314
D(21,22,23,24) = -0.010644 -0.609848
D(21,22,23,28) = 3.107298 178.035038
D(21,22,32,31) = 3.105742 177.945883
D(22,23,24,25) = -3.132268 -179.465738
D(22,23,24,51) = 0.027737 1.589226
D(22,23,28,27) = 3.117933 178.644396
D(22,23,28,29) = -0.020806 -1.192077
D(22,32,31,29) = 0.151806 8.697835
D(22,32,31,55) = -3.008939 -172.399480
D(23,22,21,49) = -0.150150 -8.602956
D(23,22,21,50) = -2.190779 -125.522362
D(23,22,32,31) = -0.128982 -7.390126
D(23,24,25,26) = -0.028809 -1.650658
D(23,24,25,52) = 3.110869 178.239668
D(23,28,27,26) = 0.056276 3.224352
D(23,28,27,54) = -3.104205 -177.857851
D(23,28,29,30) = -3.124550 -179.023546
D(23,28,29,31) = 0.041453 2.375066
D(24,23,22,32) = -3.051006 -174.809741
D(24,23,28,27) = -0.045139 -2.586273
D(24,23,28,29) = 3.099308 177.577255
D(24,25,26,27) = 0.036841 2.110819
D(24,25,26,53) = -3.104231 -177.859351
D(25,24,23,28) = 0.033123 1.897817
D(25,26,27,28) = -0.051525 -2.952140
D(25,26,27,54) = 3.109280 178.148632
D(26,25,24,51) = 3.094910 177.325295
D(26,27,28,29) = -3.088260 -176.944254
D(27,26,25,52) = -3.102917 -177.784042
D(27,28,29,30) = 0.019957 1.143479
D(27,28,29,31) = -3.097225 -177.457909
D(28,23,22,32) = 0.066936 3.835145
D(28,23,24,51) = -3.090057 -177.047219
D(28,27,26,53) = 3.089522 177.016564
D(28,29,31,32) = -0.105571 -6.048753
D(28,29,31,55) = 3.056016 175.096795
D(29,28,27,54) = 0.034445 1.973542
D(30,29,31,32) = 3.058866 175.260092
D(30,29,31,55) = -0.062733 -3.594360
D(32,22,21,49) = 2.898089 166.048297
D(32,22,21,50) = 0.857461 49.128891
D(33,1,2,35) = -2.482596 -142.242290
D(33,1,2,36) = -0.003279 -0.187889
D(33,1,3,37) = -0.000000 -0.000000
D(34,1,2,35) = -0.000282 -0.016169
D(34,1,2,36) = 2.479035 142.038232
D(34,1,3,37) = -2.468601 -141.440390
D(35,2,3,37) = 2.476919 141.917017
D(36,2,3,37) = 0.004358 0.249715
D(38,7,8,40) = -1.218629 -69.822326
D(38,7,8,41) = 0.867288 49.691929
D(39,7,8,40) = 2.956193 169.377376
D(39,7,8,41) = -1.241075 -71.108368
D(42,9,10,44) = -0.441917 -25.319956
D(42,9,10,45) = 1.597294 91.518204
D(43,9,10,44) = -2.476263 -141.879422
D(43,9,10,45) = -0.437052 -25.041263
D(47,18,19,48) = -0.002917 -0.167111
D(51,24,25,52) = -0.048597 -2.784379
D(52,25,26,53) = 0.039196 2.245789
D(53,26,27,54) = -0.032859 -1.882663
R(15,32) = 5.802405 3.070501
Current energy : -1464.3009617944
Energy change for the previous step:
Projected : -0.0375835295
Actual : -0.0232557901
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 2 1
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 71.33258 1.00000 1
1 33.39191 1.86683 1
2 14.61872 3.26987 1
3 5.61734 5.11931 1
4 1.81251 6.77334 1
5 0.75447 7.56683 1
6 0.54491 7.83613 1
7 0.50320 7.90964 1
8 0.50002 7.91573 1
9 0.50000 7.91577 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0177872024
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.480830 0.015150 0.006809 1.487639
2 R(1,3) = 1.498841 -0.003298 -0.004457 1.494385
3 R(1,33) = 1.086235 -0.056866 -0.004761 1.081474
4 R(1,34) = 1.080611 -0.046305 -0.000750 1.079860
5 R(2,3) = 1.500251 0.040336 0.000857 1.501108
6 R(2,35) = 1.082874 -0.046903 -0.004124 1.078750
7 R(2,36) = 1.085748 -0.053041 -0.000891 1.084856
8 R(3,4) = 1.532144 -0.132626 -0.007420 1.524724
9 R(3,37) = 1.079340 -0.079492 -0.004615 1.074725
10 R(4,5) = 1.207752 -0.213634 -0.001734 1.206018
11 R(4,6) = 1.397466 -0.227720 -0.008974 1.388492
12 R(6,7) = 1.452690 -0.024676 -0.001575 1.451115
13 R(6,9) = 1.459248 0.042094 -0.000428 1.458820
14 R(7,8) = 1.510649 0.024054 0.008274 1.518922
15 R(7,38) = 1.085805 -0.048814 -0.001636 1.084169
16 R(7,39) = 1.091638 -0.027804 -0.002533 1.089104
17 R(8,11) = 1.446222 0.004451 -0.000945 1.445277
18 R(8,40) = 1.091982 -0.027646 -0.000182 1.091799
19 R(8,41) = 1.086168 -0.040987 -0.002867 1.083301
20 R(9,10) = 1.525616 0.109708 0.005081 1.530697
21 R(9,42) = 1.090412 -0.035998 0.000070 1.090482
22 R(9,43) = 1.087958 -0.045510 -0.003681 1.084277
23 R(10,11) = 1.460400 0.049800 0.000964 1.461363
24 R(10,44) = 1.088872 -0.034642 -0.000616 1.088256
25 R(10,45) = 1.087846 -0.046965 -0.004679 1.083167
26 R(11,12) = 1.390208 -0.235615 -0.007901 1.382306
27 R(12,13) = 1.194524 -0.083023 -0.000110 1.194414
28 R(12,14) = 1.514693 -0.017547 -0.000598 1.514095
29 R(14,15) = 1.405116 -0.062169 0.001934 1.407051
30 R(14,16) = 1.379542 -0.100998 -0.003024 1.376518
31 R(15,20) = 1.368163 0.083479 0.006943 1.375106
32 R(15,46) = 1.073251 -0.019693 -0.001034 1.072218
33 R(16,17) = 1.335672 -0.065841 -0.002180 1.333492
34 R(16,18) = 1.394291 -0.116053 -0.007987 1.386304
35 R(18,19) = 1.391050 -0.117293 -0.007892 1.383159
36 R(18,47) = 1.075966 -0.011663 -0.000505 1.075461
37 R(19,20) = 1.411039 -0.113592 -0.005494 1.405545
38 R(19,48) = 1.075453 -0.003837 0.000135 1.075588
39 R(20,21) = 1.551243 -0.121713 -0.016118 1.535125
40 R(21,22) = 1.541231 -0.103932 -0.013515 1.527717
41 R(21,49) = 1.081915 -0.018830 0.001722 1.083637
42 R(21,50) = 1.087879 -0.029799 -0.001886 1.085993
43 R(22,23) = 1.470691 -0.024119 -0.006606 1.464085
44 R(22,32) = 1.285272 -0.238899 -0.008080 1.277191
45 R(23,24) = 1.424491 -0.199191 -0.012286 1.412205
46 R(23,28) = 1.401485 -0.047939 -0.003762 1.397722
47 R(24,25) = 1.382382 -0.083080 -0.002648 1.379734
48 R(24,51) = 1.071654 0.011523 0.002207 1.073862
49 R(25,26) = 1.401368 -0.013229 0.000668 1.402036
50 R(25,52) = 1.076329 -0.016758 -0.000828 1.075501
51 R(26,27) = 1.382851 -0.118683 -0.002484 1.380366
52 R(26,53) = 1.075617 -0.008346 -0.000711 1.074906
53 R(27,28) = 1.403917 -0.109759 -0.003439 1.400478
54 R(27,54) = 1.074952 -0.010353 -0.000228 1.074723
55 R(28,29) = 1.451625 0.059402 0.004441 1.456065
56 R(29,30) = 1.212547 -0.124007 -0.003202 1.209345
57 R(29,31) = 1.350280 0.046291 0.002687 1.352966
58 R(31,32) = 1.372074 -0.153410 -0.004078 1.367995
59 R(31,55) = 0.992306 -0.020358 -0.000789 0.991517
60 B(1,2,3) = 60.364614 -0.000119 -0.366136 59.998478
61 B(1,2,35) = 119.723193 -0.000079 0.214297 119.937490
62 B(1,2,36) = 119.044643 -0.000061 -0.268867 118.775777
63 B(1,3,2) = 59.175896 -0.000012 0.377615 59.553511
64 B(1,3,4) = 116.036140 -0.000002 -0.580873 115.455267
65 B(1,3,37) = 119.372079 -0.000176 -0.544933 118.827146
66 B(2,1,3) = 60.459491 0.000131 -0.011480 60.448011
67 B(2,1,33) = 118.838105 -0.000186 -0.367535 118.470569
68 B(2,1,34) = 119.990845 -0.000139 -0.515342 119.475503
69 B(2,3,4) = 114.508819 0.000042 0.500507 115.009326
70 B(2,3,37) = 119.456476 -0.000188 -0.814536 118.641940
71 B(3,1,33) = 118.773209 -0.000174 -0.370980 118.402229
72 B(3,1,34) = 119.570246 -0.000249 -0.566680 119.003566
73 B(3,2,35) = 119.500822 -0.000155 -0.073159 119.427663
74 B(3,2,36) = 119.028515 -0.000067 -0.700212 118.328302
75 B(3,4,5) = 122.625524 -0.000966 -1.859165 120.766358
76 B(3,4,6) = 115.528805 0.001654 3.719465 119.248270
77 B(4,3,37) = 116.198110 0.000202 0.750017 116.948127
78 B(4,6,7) = 123.757233 -0.002030 -3.725953 120.031280
79 B(4,6,9) = 120.206484 0.001902 3.889535 124.096019
80 B(5,4,6) = 121.843936 -0.000689 -1.860885 119.983051
81 B(6,7,8) = 106.872697 0.000491 1.218712 108.091409
82 B(6,7,38) = 109.969639 -0.000263 -0.976247 108.993392
83 B(6,7,39) = 109.753283 -0.000091 0.089903 109.843187
84 B(6,9,10) = 116.805993 -0.000487 -1.311487 115.494506
85 B(6,9,42) = 108.513133 0.000345 0.766473 109.279607
86 B(6,9,43) = 108.044121 0.000332 1.002465 109.046586
87 B(7,6,9) = 116.003661 0.000130 -0.150914 115.852748
88 B(7,8,11) = 109.756458 -0.000429 -2.027238 107.729221
89 B(7,8,40) = 108.212801 0.000063 0.902571 109.115371
90 B(7,8,41) = 111.232266 0.000312 0.350547 111.582813
91 B(8,7,38) = 111.101126 -0.000046 0.573001 111.674127
92 B(8,7,39) = 110.243511 -0.000109 -0.731614 109.511897
93 B(8,11,10) = 117.567564 0.000258 0.237909 117.805473
94 B(8,11,12) = 123.027689 -0.001675 -1.027936 121.999752
95 B(9,10,11) = 115.588007 -0.000006 0.667477 116.255485
96 B(9,10,44) = 109.001021 -0.000071 -0.401771 108.599250
97 B(9,10,45) = 106.517466 -0.000069 -0.247431 106.270034
98 B(10,9,42) = 107.615579 -0.000171 -1.004180 106.611399
99 B(10,9,43) = 107.037810 0.000168 1.160308 108.198118
100 B(10,11,12) = 119.373295 0.001420 0.785890 120.159184
101 B(11,8,40) = 108.799321 0.000298 1.321320 110.120641
102 B(11,8,41) = 109.938713 -0.000062 -0.130591 109.808122
103 B(11,10,44) = 108.506834 0.000138 0.961908 109.468742
104 B(11,10,45) = 108.563050 0.000139 -0.707228 107.855822
105 B(11,12,13) = 123.755178 -0.000644 0.516782 124.271959
106 B(11,12,14) = 114.875168 0.001078 -1.198161 113.677007
107 B(12,14,15) = 114.381607 0.000986 5.289918 119.671525
108 B(12,14,16) = 127.572404 -0.001128 -5.331568 122.240836
109 B(13,12,14) = 121.123608 -0.000409 0.773603 121.897210
110 B(14,15,20) = 122.885223 -0.000578 -1.789448 121.095776
111 B(14,15,46) = 117.583524 0.000248 0.735002 118.318526
112 B(14,16,17) = 119.439901 -0.000034 -0.061769 119.378131
113 B(14,16,18) = 121.105505 0.000352 0.907175 122.012681
114 B(15,14,16) = 117.290131 0.000165 0.465669 117.755800
115 B(15,20,19) = 118.214984 -0.000137 0.617589 118.832572
116 B(15,20,21) = 122.080768 0.000569 0.193789 122.274557
117 B(16,18,19) = 119.959509 -0.000170 -1.009171 118.950338
118 B(16,18,47) = 120.225875 -0.000173 -0.037224 120.188650
119 B(17,16,18) = 119.216991 -0.000302 -0.786713 118.430277
120 B(18,19,20) = 119.842663 0.000413 0.676754 120.519417
121 B(18,19,48) = 120.313909 -0.000377 -0.765610 119.548299
122 B(19,18,47) = 119.784013 0.000345 0.991074 120.775087
123 B(19,20,21) = 119.669078 -0.000431 -0.966813 118.702264
124 B(20,15,46) = 119.319128 0.000350 0.743244 120.062372
125 B(20,19,48) = 119.843137 -0.000036 0.074910 119.918047
126 B(20,21,22) = 116.551523 -0.000196 2.006297 118.557820
127 B(20,21,49) = 110.640382 -0.000575 0.347835 110.988217
128 B(20,21,50) = 105.864063 0.000575 -0.876363 104.987700
129 B(21,22,23) = 122.906975 -0.000318 0.277364 123.184339
130 B(21,22,32) = 114.170054 0.000559 1.330994 115.501047
131 B(22,21,49) = 106.293773 0.000693 0.939283 107.233056
132 B(22,21,50) = 108.440738 -0.000271 -1.423812 107.016926
133 B(22,23,24) = 126.166113 -0.000809 -3.185842 122.980271
134 B(22,23,28) = 116.560012 0.000411 2.011299 118.571311
135 B(22,32,31) = 119.959168 0.000005 -0.672189 119.286978
136 B(23,22,32) = 122.695613 -0.000232 -1.648071 121.047541
137 B(23,24,25) = 122.900324 -0.000912 -3.465473 119.434851
138 B(23,24,51) = 120.111578 0.000276 0.405573 120.517151
139 B(23,28,27) = 119.640945 0.000614 2.391800 122.032745
140 B(23,28,29) = 118.673299 0.000217 0.325427 118.998726
141 B(24,23,28) = 117.260857 0.000399 1.119324 118.380181
142 B(24,25,26) = 118.550859 0.000736 2.815841 121.366700
143 B(24,25,52) = 122.758685 -0.000835 -2.874423 119.884262
144 B(25,24,51) = 116.980183 0.000637 3.044907 120.025090
145 B(25,26,27) = 119.778437 -0.000034 0.315308 120.093745
146 B(25,26,53) = 117.744532 0.000544 2.457713 120.202245
147 B(26,25,52) = 118.690368 0.000099 0.058670 118.749038
148 B(26,27,28) = 121.774305 -0.000794 -3.158697 118.615608
149 B(26,27,54) = 119.983609 0.000504 0.855391 120.838999
150 B(27,26,53) = 122.477023 -0.000510 -2.773162 119.703861
151 B(27,28,29) = 121.685547 -0.000830 -2.720586 118.964961
152 B(28,27,54) = 118.233249 0.000291 2.290818 120.524067
153 B(28,29,30) = 123.920912 0.000077 0.282882 124.203795
154 B(28,29,31) = 118.527789 -0.002037 -3.483443 115.044346
155 B(29,31,32) = 123.070337 0.001668 3.451419 126.521755
156 B(29,31,55) = 120.731816 -0.000997 -3.099891 117.631924
157 B(30,29,31) = 117.537263 0.001961 3.211679 120.748942
158 B(32,31,55) = 116.188655 -0.000672 -0.368156 115.820499
159 B(33,1,34) = 111.014125 0.000405 1.118183 112.132308
160 B(35,2,36) = 110.977694 0.000269 0.643837 111.621531
161 B(38,7,39) = 108.882930 0.000019 -0.170629 108.712302
162 B(40,8,41) = 108.844813 -0.000176 -0.364917 108.479896
163 B(42,9,43) = 108.589483 -0.000188 -0.632062 107.957421
164 B(44,10,45) = 108.462896 -0.000146 -0.377401 108.085496
165 B(49,21,50) = 108.874159 -0.000259 -1.368514 107.505645
166 D(1,2,3,4) = 106.840991 -0.000006 -0.823502 106.017489
167 D(1,2,3,37) = -108.600109 0.000032 0.164109 -108.436000
168 D(1,3,2,35) = -109.482873 0.000019 -0.146013 -109.628886
169 D(1,3,2,36) = 108.849825 -0.000021 -0.173070 108.676755
170 D(1,3,4,5) = 7.805451 0.000026 -1.009300 6.796150
171 D(1,3,4,6) = -172.666031 -0.000015 -1.092037 -173.758068
172 D(2,1,3,4) = -104.249123 -0.000011 -1.017831 -105.266954
173 D(2,1,3,37) = 108.740925 -0.000036 -0.612279 108.128646
174 D(2,3,1,33) = -108.741186 0.000024 0.296012 -108.445175
175 D(2,3,1,34) = 109.818685 -0.000004 -0.402906 109.415779
176 D(2,3,4,5) = -58.364203 0.000026 -1.435459 -59.799662
177 D(2,3,4,6) = 121.164316 -0.000015 -1.518196 119.646120
178 D(3,1,2,35) = 109.122021 -0.000047 -0.327042 108.794979
179 D(3,1,2,36) = -108.823578 0.000024 0.882668 -107.940910
180 D(3,2,1,33) = 108.635689 -0.000019 -0.301832 108.333858
181 D(3,2,1,34) = -109.138190 0.000045 0.488222 -108.649967
182 D(3,4,6,7) = 179.061863 0.000039 -4.740903 174.320960
183 D(3,4,6,9) = 1.224233 0.000024 -5.209154 -3.984922
184 D(4,3,1,33) = 147.009691 0.000012 -0.721820 146.287871
185 D(4,3,1,34) = 5.569562 -0.000015 -1.420737 4.148825
186 D(4,3,2,35) = -2.641882 0.000013 -0.969515 -3.611397
187 D(4,3,2,36) = -144.309185 -0.000027 -0.996572 -145.305756
188 D(4,6,7,8) = -127.246344 -0.000008 -0.579847 -127.826191
189 D(4,6,7,38) = -6.549960 0.000013 0.281078 -6.268882
190 D(4,6,7,39) = 113.209185 -0.000032 -0.470991 112.738193
191 D(4,6,9,10) = 172.767415 0.000073 2.583738 175.351153
192 D(4,6,9,42) = -65.445893 0.000005 0.951924 -64.493969
193 D(4,6,9,43) = 52.112755 0.000039 1.188167 53.300922
194 D(5,4,3,37) = 155.879354 0.000022 -1.831227 154.048126
195 D(5,4,6,7) = -1.405580 -0.000002 -4.823255 -6.228835
196 D(5,4,6,9) = -179.243210 -0.000018 -5.291507 -184.534716
197 D(6,4,3,37) = -24.592128 -0.000019 -1.913964 -26.506092
198 D(6,7,8,11) = -68.447163 -0.000014 -0.895914 -69.343078
199 D(6,7,8,40) = 50.149718 0.000020 0.047064 50.196782
200 D(6,7,8,41) = 169.663973 0.000023 0.391635 170.055608
201 D(6,9,10,11) = -25.552297 -0.000041 -2.162803 -27.715100
202 D(6,9,10,44) = 96.934860 -0.000013 -0.724937 96.209923
203 D(6,9,10,45) = -146.226980 -0.000069 -1.496072 -147.723053
204 D(7,6,9,10) = -5.232363 0.000070 2.213299 -3.019064
205 D(7,6,9,42) = 116.554329 0.000003 0.581485 117.135814
206 D(7,6,9,43) = -125.887023 0.000036 0.817728 -125.069295
207 D(7,8,11,10) = 39.043511 -0.000028 0.268474 39.311985
208 D(7,8,11,12) = -143.012162 -0.000002 0.156067 -142.856094
209 D(8,7,6,9) = 50.674444 0.000016 -0.059518 50.614925
210 D(8,11,10,9) = 7.128344 0.000003 0.448719 7.577063
211 D(8,11,10,44) = -115.620998 0.000000 -0.277176 -115.898174
212 D(8,11,10,45) = 126.688364 0.000005 0.039089 126.727453
213 D(8,11,12,13) = 0.435231 0.000016 -4.400205 -3.964974
214 D(8,11,12,14) = -173.909392 -0.000047 -5.609545 -179.518937
215 D(9,6,7,38) = 171.370827 0.000037 0.801407 172.172234
216 D(9,6,7,39) = -68.870028 -0.000009 0.049338 -68.820690
217 D(9,10,11,12) = -170.893942 -0.000008 0.597485 -170.296458
218 D(10,11,8,40) = -79.190523 -0.000029 -0.396723 -79.587246
219 D(10,11,8,41) = 161.701707 -0.000013 -0.679397 161.022310
220 D(10,11,12,13) = 178.344104 0.000037 -4.527091 173.817013
221 D(10,11,12,14) = 3.999481 -0.000025 -5.736431 -1.736950
222 D(11,8,7,38) = 171.580792 -0.000005 -0.809286 170.771507
223 D(11,8,7,39) = 50.780495 0.000013 -0.478899 50.301596
224 D(11,10,9,42) = -147.807113 -0.000036 -1.508220 -149.315333
225 D(11,10,9,43) = 95.633421 0.000014 -0.845610 94.787812
226 D(11,12,14,15) = 103.520249 0.000032 -5.583910 97.936339
227 D(11,12,14,16) = -86.802048 0.000079 -2.027125 -88.829173
228 D(12,11,8,40) = 98.753804 -0.000003 -0.509130 98.244674
229 D(12,11,8,41) = -20.353966 0.000013 -0.791804 -21.145770
230 D(12,11,10,44) = 66.356716 -0.000010 -0.128410 66.228306
231 D(12,11,10,45) = -51.333923 -0.000005 0.187855 -51.146067
232 D(12,14,15,20) = -178.854921 -0.000076 3.588270 -175.266651
233 D(12,14,15,46) = -4.190232 -0.000014 0.629716 -3.560516
234 D(12,14,16,17) = 8.093276 -0.000047 -3.396068 4.697208
235 D(12,14,16,18) = -177.551000 -0.000010 -2.690891 -180.241891
236 D(13,12,14,15) = -70.987628 -0.000025 -6.748700 -77.736327
237 D(13,12,14,16) = 98.690075 0.000022 -3.191915 95.498161
238 D(14,15,20,19) = -6.450169 0.000048 -2.229516 -8.679686
239 D(14,15,20,21) = 171.384188 0.000052 -5.149029 166.235160
240 D(14,16,18,19) = 2.461843 -0.000023 -2.241164 0.220679
241 D(14,16,18,47) = -175.521804 -0.000041 -0.913425 -176.435229
242 D(15,14,16,17) = 177.511129 0.000016 0.543929 178.055058
243 D(15,14,16,18) = -8.133148 0.000054 1.249106 -6.884041
244 D(15,20,19,18) = 0.296268 0.000004 1.413633 1.709901
245 D(15,20,19,48) = -179.899471 0.000006 0.230663 -179.668809
246 D(15,20,21,22) = 32.224635 -0.000022 0.917462 33.142097
247 D(15,20,21,49) = 153.784097 0.000051 4.112358 157.896455
248 D(15,20,21,50) = -88.414305 -0.000013 2.174043 -86.240262
249 D(16,14,15,20) = 10.340724 -0.000082 0.857696 11.198420
250 D(16,14,15,46) = -174.994587 -0.000020 -2.100857 -177.095444
251 D(16,18,19,20) = 1.643606 -0.000009 0.850814 2.494420
252 D(16,18,19,48) = -178.159721 -0.000012 2.027778 -176.131944
253 D(17,16,18,19) = 176.829931 0.000018 -1.503331 175.326599
254 D(17,16,18,47) = -1.153717 0.000000 -0.175592 -1.329309
255 D(18,19,20,21) = -177.591947 -0.000005 4.203181 -173.388766
256 D(19,20,15,46) = 178.973709 -0.000014 0.783742 179.757451
257 D(19,20,21,22) = -149.971632 -0.000016 -1.965064 -151.936695
258 D(19,20,21,49) = -28.412169 0.000056 1.229832 -27.182337
259 D(19,20,21,50) = 89.389429 -0.000007 -0.708483 88.680946
260 D(20,19,18,47) = 179.636217 0.000006 -0.506120 179.130097
261 D(20,21,22,23) = 115.219163 -0.000095 3.980349 119.199512
262 D(20,21,22,32) = -70.129584 -0.000072 3.439059 -66.690525
263 D(21,20,15,46) = -3.191934 -0.000010 -2.135770 -5.327704
264 D(21,20,19,48) = 2.212314 -0.000003 3.020210 5.232524
265 D(21,22,23,24) = -0.609848 -0.000014 0.395240 -0.214608
266 D(21,22,23,28) = 178.035038 -0.000001 -1.305379 176.729659
267 D(21,22,32,31) = 177.945883 0.000049 0.604130 178.550012
268 D(22,23,24,25) = -179.465738 -0.000006 -2.528023 -181.993761
269 D(22,23,24,51) = 1.589226 -0.000014 -1.842528 -0.253302
270 D(22,23,28,27) = 178.644396 0.000008 2.157477 180.801872
271 D(22,23,28,29) = -1.192077 0.000002 1.299285 0.107208
272 D(22,32,31,29) = 8.697835 -0.000034 0.652980 9.350815
273 D(22,32,31,55) = -172.399480 -0.000043 -0.153322 -172.552802
274 D(23,22,21,49) = -8.602956 -0.000018 1.234323 -7.368634
275 D(23,22,21,50) = -125.522362 -0.000001 3.047940 -122.474422
276 D(23,22,32,31) = -7.390126 0.000072 0.186868 -7.203258
277 D(23,24,25,26) = -1.650658 0.000018 0.637457 -1.013201
278 D(23,24,25,52) = 178.239668 0.000014 0.751090 178.990758
279 D(23,28,27,26) = 3.224352 -0.000031 -0.171745 3.052607
280 D(23,28,27,54) = -177.857851 -0.000014 -0.755255 -178.613106
281 D(23,28,29,30) = -179.023546 0.000010 -0.272908 -179.296454
282 D(23,28,29,31) = 2.375066 -0.000019 -1.052368 1.322698
283 D(24,23,22,32) = -174.809741 -0.000049 0.801508 -174.008233
284 D(24,23,28,27) = -2.586273 0.000016 0.474781 -2.111492
285 D(24,23,28,29) = 177.577255 0.000011 -0.383411 177.193844
286 D(24,25,26,27) = 2.110819 -0.000018 -0.132599 1.978220
287 D(24,25,26,53) = -177.859351 -0.000013 -0.021800 -177.881151
288 D(25,24,23,28) = 1.897817 -0.000020 -0.841374 1.056443
289 D(25,26,27,28) = -2.952140 0.000034 0.035606 -2.916534
290 D(25,26,27,54) = 178.148632 0.000018 0.605989 178.754622
291 D(26,25,24,51) = 177.325295 0.000025 -0.070250 177.255045
292 D(26,27,28,29) = -176.944254 -0.000024 0.691299 -176.252956
293 D(27,26,25,52) = -177.784042 -0.000014 -0.241654 -178.025696
294 D(27,28,29,30) = 1.143479 0.000003 -1.113023 0.030456
295 D(27,28,29,31) = -177.457909 -0.000025 -1.892483 -179.350392
296 D(28,23,22,32) = 3.835145 -0.000035 -0.899111 2.936034
297 D(28,23,24,51) = -177.047219 -0.000028 -0.155879 -177.203098
298 D(28,27,26,53) = 177.016564 0.000029 -0.073025 176.943539
299 D(28,29,31,32) = -6.048753 0.000029 -0.036795 -6.085548
300 D(28,29,31,55) = 175.096795 0.000036 0.751835 175.848630
301 D(29,28,27,54) = 1.973542 -0.000008 0.107789 2.081331
302 D(30,29,31,32) = 175.260092 0.000007 -0.749811 174.510281
303 D(30,29,31,55) = -3.594360 0.000015 0.038820 -3.555541
304 D(32,22,21,49) = 166.048297 0.000006 0.693033 166.741330
305 D(32,22,21,50) = 49.128891 0.000023 2.506650 51.635541
306 D(33,1,2,35) = -142.242290 -0.000066 -0.628874 -142.871163
307 D(33,1,2,36) = -0.187889 0.000005 0.580836 0.392947
308 D(33,1,3,37) = 0.000000 -0.000013 -0.316528 -0.316528
309 D(34,1,2,35) = -0.016169 -0.000003 0.161181 0.145012
310 D(34,1,2,36) = 142.038232 0.000068 1.370890 143.409122
311 D(34,1,3,37) = -141.440390 -0.000040 -1.015185 -142.455575
312 D(35,2,3,37) = 141.917017 0.000050 0.018096 141.935114
313 D(36,2,3,37) = 0.249715 0.000011 -0.008961 0.240755
314 D(38,7,8,40) = -69.822326 0.000030 0.133693 -69.688634
315 D(38,7,8,41) = 49.691929 0.000032 0.478263 50.170192
316 D(39,7,8,40) = 169.377376 0.000048 0.464079 169.841455
317 D(39,7,8,41) = -71.108368 0.000051 0.808650 -70.299719
318 D(42,9,10,44) = -25.319956 -0.000008 -0.070354 -25.390310
319 D(42,9,10,45) = 91.518204 -0.000064 -0.841489 90.676714
320 D(43,9,10,44) = -141.879422 0.000042 0.592257 -141.287166
321 D(43,9,10,45) = -25.041263 -0.000014 -0.178879 -25.220141
322 D(47,18,19,48) = -0.167111 0.000003 0.670843 0.503733
323 D(51,24,25,52) = -2.784379 0.000021 0.043384 -2.740995
324 D(52,25,26,53) = 2.245789 -0.000009 -0.130855 2.114934
325 D(53,26,27,54) = -1.882663 0.000013 0.497358 -1.385305
326 R(15,32) = 3.070501 0.015551 0.013838 3.084339
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
3 -1464.30096179 -2.33e-02 2.90e-02 6.91e-03 o 1.18e-01 2.90e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6484832208 43.8871907343 30.2889300858
C 20.8477758130 44.4069001839 29.5785299700
C 20.6929746415 42.9318255496 29.8098680638
C 20.3216429036 42.1208748319 28.5732380670
O 19.3028274117 42.3484003160 27.9693122218
N 21.1775009281 41.1181785808 28.1373294734
C 20.7850310716 40.2550828735 27.0387997160
C 20.9521563279 38.8138714584 27.4883591763
C 22.4742288907 40.8303531047 28.7404957311
C 23.2075168456 39.6111826891 28.1757425033
N 22.3681479120 38.5540097785 27.6158965969
C 22.9237391198 37.3369053026 27.2684108604
O 22.2939173437 36.3890289467 26.9058093609
C 24.4201004373 37.2665761405 27.4885015984
C 24.9247448894 36.6696584474 28.6584650033
C 25.3232299585 37.6448826104 26.5210088298
F 24.8776732527 38.1778931185 25.3827736039
C 26.6923945814 37.5831718955 26.7293815451
C 27.1645023826 37.1230460819 27.9453282787
C 26.2718646751 36.6753330127 28.9344220913
C 26.8260959545 36.3188357638 30.3209095895
C 26.0878003042 35.2741272653 31.1560273856
C 26.7010078561 34.0187143005 31.5935879663
C 28.0301170092 33.6612028303 31.2773972878
C 28.5477711468 32.4779714689 31.7628496156
C 27.7883192727 31.6309362427 32.5822810803
C 26.4808667674 31.9522032254 32.8868575510
C 25.9597584466 33.1626514505 32.4129374060
C 24.6093971588 33.5478905206 32.7979590247
O 23.8910700683 32.8864189557 33.5113855994
N 24.1810916068 34.7242049536 32.2847757826
N 24.9231692977 35.6129110425 31.5561238903
H 19.5621602711 44.0642309634 31.3523170928
H 18.6887221651 43.9049084858 29.7943157084
H 20.7529498416 44.7993353330 28.5781779911
H 21.6012720421 44.9409609416 30.1476837467
H 21.3289905124 42.4541855391 30.5326249576
H 19.7582249161 40.4735197656 26.7679183750
H 21.4217007711 40.4429607005 26.1753751768
H 20.4574864725 38.6804360618 28.4524767081
H 20.5143545211 38.1218919520 26.7791101171
H 23.1355176615 41.6856169022 28.5977634848
H 22.3436370738 40.6830380222 29.8067510012
H 23.9149670589 39.9502727836 27.4215327355
H 23.7704423276 39.1876217333 28.9985197194
H 24.2265667851 36.3284667934 29.3972383425
H 27.3708492231 37.9396758558 25.9749139050
H 28.2221927651 37.1298244660 28.1406073590
H 27.8612645962 36.0049858555 30.2561580622
H 26.8011608159 37.2489302015 30.8809844050
H 28.6451267742 34.3149788204 30.6878897519
H 29.5536848518 32.1907489288 31.5131632752
H 28.2215002328 30.7302367659 32.9779048857
H 25.8816208502 31.3017420273 33.4974593059
H 23.2450859742 34.9933894247 32.4706219368
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.648483220775 43.887190734292 30.288930085845
C 20.847775813043 44.406900183931 29.578529969969
C 20.692974641507 42.931825549629 29.809868063849
C 20.321642903608 42.120874831880 28.573238067007
O 19.302827411669 42.348400315980 27.969312221817
N 21.177500928135 41.118178580793 28.137329473439
C 20.785031071629 40.255082873495 27.038799715975
C 20.952156327889 38.813871458406 27.488359176325
C 22.474228890658 40.830353104676 28.740495731090
C 23.207516845644 39.611182689121 28.175742503262
N 22.368147912010 38.554009778521 27.615896596905
C 22.923739119845 37.336905302601 27.268410860427
O 22.293917343703 36.389028946712 26.905809360901
C 24.420100437299 37.266576140526 27.488501598388
C 24.924744889429 36.669658447436 28.658465003347
C 25.323229958538 37.644882610360 26.521008829751
F 24.877673252736 38.177893118519 25.382773603851
C 26.692394581417 37.583171895479 26.729381545147
C 27.164502382586 37.123046081876 27.945328278707
C 26.271864675094 36.675333012659 28.934422091263
C 26.826095954502 36.318835763843 30.320909589468
C 26.087800304240 35.274127265298 31.156027385613
C 26.701007856146 34.018714300509 31.593587966253
C 28.030117009214 33.661202830257 31.277397287816
C 28.547771146815 32.477971468925 31.762849615612
C 27.788319272748 31.630936242678 32.582281080268
C 26.480866767402 31.952203225394 32.886857550959
C 25.959758446593 33.162651450465 32.412937405988
C 24.609397158802 33.547890520558 32.797959024669
O 23.891070068321 32.886418955722 33.511385599435
N 24.181091606775 34.724204953616 32.284775782611
N 24.923169297664 35.612911042479 31.556123890305
H 19.562160271070 44.064230963386 31.352317092790
H 18.688722165056 43.904908485762 29.794315708420
H 20.752949841619 44.799335333003 28.578177991057
H 21.601272042115 44.940960941603 30.147683746653
H 21.328990512370 42.454185539104 30.532624957639
H 19.758224916088 40.473519765644 26.767918374982
H 21.421700771134 40.442960700543 26.175375176840
H 20.457486472532 38.680436061781 28.452476708081
H 20.514354521103 38.121891952022 26.779110117102
H 23.135517661492 41.685616902180 28.597763484793
H 22.343637073805 40.683038022196 29.806751001155
H 23.914967058938 39.950272783567 27.421532735487
H 23.770442327585 39.187621733265 28.998519719403
H 24.226566785128 36.328466793439 29.397238342529
H 27.370849223066 37.939675855785 25.974913904981
H 28.222192765069 37.129824465954 28.140607359025
H 27.861264596195 36.004985855474 30.256158062171
H 26.801160815948 37.248930201531 30.880984404955
H 28.645126774217 34.314978820392 30.687889751917
H 29.553684851794 32.190748928837 31.513163275250
H 28.221500232848 30.730236765861 32.977904885732
H 25.881620850155 31.301742027308 33.497459305937
H 23.245085974238 34.993389424726 32.470621936839
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:41:04 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.648483220775 43.887190734292 30.288930085845 12.000000000000
C 20.847775813043 44.406900183931 29.578529969969 12.000000000000
C 20.692974641507 42.931825549629 29.809868063849 12.000000000000
C 20.321642903608 42.120874831880 28.573238067007 12.000000000000
O 19.302827411669 42.348400315980 27.969312221817 15.994914619560
N 21.177500928135 41.118178580793 28.137329473439 14.003074004780
C 20.785031071629 40.255082873495 27.038799715975 12.000000000000
C 20.952156327889 38.813871458406 27.488359176325 12.000000000000
C 22.474228890658 40.830353104676 28.740495731090 12.000000000000
C 23.207516845644 39.611182689121 28.175742503262 12.000000000000
N 22.368147912010 38.554009778521 27.615896596905 14.003074004780
C 22.923739119845 37.336905302601 27.268410860427 12.000000000000
O 22.293917343703 36.389028946712 26.905809360901 15.994914619560
C 24.420100437299 37.266576140526 27.488501598388 12.000000000000
C 24.924744889429 36.669658447436 28.658465003347 12.000000000000
C 25.323229958538 37.644882610360 26.521008829751 12.000000000000
F 24.877673252736 38.177893118519 25.382773603851 18.998403224000
C 26.692394581417 37.583171895479 26.729381545147 12.000000000000
C 27.164502382586 37.123046081876 27.945328278707 12.000000000000
C 26.271864675094 36.675333012659 28.934422091263 12.000000000000
C 26.826095954502 36.318835763843 30.320909589468 12.000000000000
C 26.087800304240 35.274127265298 31.156027385613 12.000000000000
C 26.701007856146 34.018714300509 31.593587966253 12.000000000000
C 28.030117009214 33.661202830257 31.277397287816 12.000000000000
C 28.547771146815 32.477971468925 31.762849615612 12.000000000000
C 27.788319272748 31.630936242678 32.582281080268 12.000000000000
C 26.480866767402 31.952203225394 32.886857550959 12.000000000000
C 25.959758446593 33.162651450465 32.412937405988 12.000000000000
C 24.609397158802 33.547890520558 32.797959024669 12.000000000000
O 23.891070068321 32.886418955722 33.511385599435 15.994914619560
N 24.181091606775 34.724204953616 32.284775782611 14.003074004780
N 24.923169297664 35.612911042479 31.556123890305 14.003074004780
H 19.562160271070 44.064230963386 31.352317092790 1.007825032070
H 18.688722165056 43.904908485762 29.794315708420 1.007825032070
H 20.752949841619 44.799335333003 28.578177991057 1.007825032070
H 21.601272042115 44.940960941603 30.147683746653 1.007825032070
H 21.328990512370 42.454185539104 30.532624957639 1.007825032070
H 19.758224916088 40.473519765644 26.767918374982 1.007825032070
H 21.421700771134 40.442960700543 26.175375176840 1.007825032070
H 20.457486472532 38.680436061781 28.452476708081 1.007825032070
H 20.514354521103 38.121891952022 26.779110117102 1.007825032070
H 23.135517661492 41.685616902180 28.597763484793 1.007825032070
H 22.343637073805 40.683038022196 29.806751001155 1.007825032070
H 23.914967058938 39.950272783567 27.421532735487 1.007825032070
H 23.770442327585 39.187621733265 28.998519719403 1.007825032070
H 24.226566785128 36.328466793439 29.397238342529 1.007825032070
H 27.370849223066 37.939675855785 25.974913904981 1.007825032070
H 28.222192765069 37.129824465954 28.140607359025 1.007825032070
H 27.861264596195 36.004985855474 30.256158062171 1.007825032070
H 26.801160815948 37.248930201531 30.880984404955 1.007825032070
H 28.645126774217 34.314978820392 30.687889751917 1.007825032070
H 29.553684851794 32.190748928837 31.513163275250 1.007825032070
H 28.221500232848 30.730236765861 32.977904885732 1.007825032070
H 25.881620850155 31.301742027308 33.497459305937 1.007825032070
H 23.245085974238 34.993389424726 32.470621936839 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00171 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 51.18590 B = 0.40873 C = 0.40649 [MHz]
Nuclear repulsion = 3018.571861499221995
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.3079649296E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1460.82242624376431 -1.46082e+03 6.61424e-03
@DF-RHF iter 1: -1463.89456413833500 -3.07214e+00 1.74133e-03
@DF-RHF iter 2: -1464.22250781231401 -3.27944e-01 8.94243e-04 DIIS
@DF-RHF iter 3: -1464.30387475291627 -8.13669e-02 2.35536e-04 DIIS
@DF-RHF iter 4: -1464.31144535730641 -7.57060e-03 1.08706e-04 DIIS
@DF-RHF iter 5: -1464.31303989984281 -1.59454e-03 2.31722e-05 DIIS
@DF-RHF iter 6: -1464.31319230739223 -1.52408e-04 1.13241e-05 DIIS
@DF-RHF iter 7: -1464.31323783445328 -4.55271e-05 4.24988e-06 DIIS
@DF-RHF iter 8: -1464.31324523054263 -7.39609e-06 1.94047e-06 DIIS
@DF-RHF iter 9: -1464.31324652440617 -1.29386e-06 7.77666e-07 DIIS
@DF-RHF iter 10: -1464.31324674896177 -2.24556e-07 2.84480e-07 DIIS
@DF-RHF iter 11: -1464.31324677283783 -2.38761e-08 1.18322e-07 DIIS
@DF-RHF iter 12: -1464.31324677653856 -3.70073e-09 4.20144e-08 DIIS
@DF-RHF iter 13: -1464.31324677710950 -5.70935e-10 1.71173e-08 DIIS
@DF-RHF iter 14: -1464.31324677720659 -9.70886e-11 7.89796e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.317291 2A -20.522677 3A -20.514698
4A -20.508609 5A -15.634368 6A -15.627652
7A -15.585021 8A -15.579952 9A -11.360645
10A -11.359084 11A -11.351139 12A -11.341471
13A -11.309971 14A -11.284643 15A -11.284246
16A -11.282043 17A -11.268855 18A -11.268560
19A -11.267661 20A -11.267547 21A -11.266595
22A -11.263481 23A -11.263089 24A -11.261771
25A -11.261520 26A -11.261248 27A -11.258241
28A -11.257376 29A -11.255628 30A -11.249619
31A -11.239821 32A -11.231649 33A -1.644611
34A -1.412777 35A -1.403624 36A -1.390418
37A -1.349532 38A -1.278362 39A -1.228913
40A -1.197938 41A -1.188894 42A -1.162459
43A -1.160269 44A -1.077293 45A -1.073052
46A -1.062500 47A -1.056254 48A -1.053272
49A -1.000481 50A -0.980626 51A -0.922164
52A -0.915855 53A -0.897397 54A -0.891494
55A -0.879706 56A -0.856310 57A -0.835026
58A -0.831716 59A -0.820658 60A -0.783902
61A -0.781353 62A -0.764446 63A -0.761089
64A -0.733147 65A -0.725283 66A -0.719212
67A -0.710836 68A -0.709986 69A -0.697333
70A -0.692920 71A -0.679651 72A -0.670132
73A -0.659103 74A -0.652550 75A -0.646739
76A -0.642599 77A -0.639156 78A -0.636151
79A -0.632363 80A -0.627975 81A -0.622952
82A -0.618092 83A -0.614675 84A -0.601664
85A -0.599352 86A -0.576917 87A -0.566164
88A -0.561972 89A -0.557335 90A -0.553619
91A -0.543728 92A -0.538736 93A -0.535966
94A -0.531128 95A -0.529229 96A -0.526280
97A -0.520728 98A -0.517280 99A -0.512432
100A -0.509829 101A -0.508950 102A -0.481271
103A -0.443413 104A -0.434574 105A -0.432487
106A -0.424259 107A -0.415166 108A -0.400578
109A -0.380900 110A -0.367110 111A -0.361126
112A -0.360015 113A -0.346610 114A -0.337441
Virtual:
115A 0.062646 116A 0.080530 117A 0.098869
118A 0.117526 119A 0.130912 120A 0.134954
121A 0.151719 122A 0.154533 123A 0.158660
124A 0.167537 125A 0.169210 126A 0.173834
127A 0.183557 128A 0.186228 129A 0.190001
130A 0.193904 131A 0.195855 132A 0.205235
133A 0.213712 134A 0.217120 135A 0.220420
136A 0.222819 137A 0.227403 138A 0.233336
139A 0.244714 140A 0.249110 141A 0.262318
142A 0.266621 143A 0.270016 144A 0.287014
145A 0.288637 146A 0.301766 147A 0.304912
148A 0.321059 149A 0.326289 150A 0.337520
151A 0.342528 152A 0.347112 153A 0.356636
154A 0.358217 155A 0.366310 156A 0.376075
157A 0.383721 158A 0.384212 159A 0.388794
160A 0.401326 161A 0.405855 162A 0.410679
163A 0.417682 164A 0.421302 165A 0.427162
166A 0.431233 167A 0.437734 168A 0.448279
169A 0.449513 170A 0.454329 171A 0.457305
172A 0.465703 173A 0.483421 174A 0.488212
175A 0.490866 176A 0.496834 177A 0.505156
178A 0.509201 179A 0.521581 180A 0.532391
181A 0.533749 182A 0.537630 183A 0.544778
184A 0.545384 185A 0.552105 186A 0.557542
187A 0.558611 188A 0.569482 189A 0.572475
190A 0.575994 191A 0.577820 192A 0.585565
193A 0.586712 194A 0.592872 195A 0.595409
196A 0.596855 197A 0.603271 198A 0.609174
199A 0.611673 200A 0.614666 201A 0.620868
202A 0.624486 203A 0.627742 204A 0.629369
205A 0.634903 206A 0.637683 207A 0.646611
208A 0.651252 209A 0.653683 210A 0.665153
211A 0.672996 212A 0.675506 213A 0.681847
214A 0.696275 215A 0.696911 216A 0.699840
217A 0.701589 218A 0.709295 219A 0.720522
220A 0.722384 221A 0.723698 222A 0.731124
223A 0.736563 224A 0.740871 225A 0.742619
226A 0.747301 227A 0.752673 228A 0.756680
229A 0.760553 230A 0.769533 231A 0.771439
232A 0.776086 233A 0.777635 234A 0.787407
235A 0.793190 236A 0.794627 237A 0.798566
238A 0.804976 239A 0.808310 240A 0.809004
241A 0.813535 242A 0.815546 243A 0.817356
244A 0.819738 245A 0.825324 246A 0.829190
247A 0.831135 248A 0.835520 249A 0.838158
250A 0.848678 251A 0.850091 252A 0.852382
253A 0.859774 254A 0.862828 255A 0.867683
256A 0.875963 257A 0.882077 258A 0.883287
259A 0.892145 260A 0.893322 261A 0.898792
262A 0.907529 263A 0.914675 264A 0.915826
265A 0.917931 266A 0.919563 267A 0.933682
268A 0.936122 269A 0.943432 270A 0.952847
271A 0.961952 272A 0.963639 273A 0.972161
274A 0.981899 275A 0.992208 276A 0.999551
277A 1.009218 278A 1.019774 279A 1.028480
280A 1.034771 281A 1.038263 282A 1.044209
283A 1.050137 284A 1.059405 285A 1.064987
286A 1.078161 287A 1.080485 288A 1.086845
289A 1.088454 290A 1.101209 291A 1.108956
292A 1.114479 293A 1.127584 294A 1.136268
295A 1.146907 296A 1.153287 297A 1.158571
298A 1.166701 299A 1.180669 300A 1.182746
301A 1.188790 302A 1.190943 303A 1.205594
304A 1.211736 305A 1.216717 306A 1.221632
307A 1.235946 308A 1.244095 309A 1.256871
310A 1.264688 311A 1.266178 312A 1.278547
313A 1.286259 314A 1.288152 315A 1.302645
316A 1.306500 317A 1.318915 318A 1.327233
319A 1.343853 320A 1.354824 321A 1.367693
322A 1.372063 323A 1.385955 324A 1.398109
325A 1.403055 326A 1.409974 327A 1.422708
328A 1.433004 329A 1.435431 330A 1.440944
331A 1.447527 332A 1.450642 333A 1.458533
334A 1.466832 335A 1.483955 336A 1.501508
337A 1.510639 338A 1.521165 339A 1.527729
340A 1.530199 341A 1.558707 342A 1.564289
343A 1.574096 344A 1.578786 345A 1.579338
346A 1.595506 347A 1.616276 348A 1.620890
349A 1.643637 350A 1.649885 351A 1.664882
352A 1.672946 353A 1.692644 354A 1.696604
355A 1.707231 356A 1.710686 357A 1.719049
358A 1.727690 359A 1.731157 360A 1.738183
361A 1.742913 362A 1.757350 363A 1.759102
364A 1.763298 365A 1.780058 366A 1.783238
367A 1.798315 368A 1.812226 369A 1.820060
370A 1.832015 371A 1.840842 372A 1.847369
373A 1.848217 374A 1.856064 375A 1.860045
376A 1.865112 377A 1.873633 378A 1.881120
379A 1.893673 380A 1.917982 381A 1.925805
382A 1.927966 383A 1.935046 384A 1.943738
385A 1.951757 386A 1.957224 387A 1.974792
388A 1.980769 389A 1.984659 390A 1.988843
391A 2.002039 392A 2.007191 393A 2.011735
394A 2.013198 395A 2.023681 396A 2.036482
397A 2.046079 398A 2.054601 399A 2.062746
400A 2.076586 401A 2.088469 402A 2.092272
403A 2.097537 404A 2.110642 405A 2.113570
406A 2.125329 407A 2.127895 408A 2.142297
409A 2.149288 410A 2.162501 411A 2.167193
412A 2.183661 413A 2.184963 414A 2.190959
415A 2.195613 416A 2.201701 417A 2.206293
418A 2.217920 419A 2.223658 420A 2.225862
421A 2.234441 422A 2.247639 423A 2.264096
424A 2.275509 425A 2.283074 426A 2.288473
427A 2.300241 428A 2.312441 429A 2.325253
430A 2.331683 431A 2.343378 432A 2.378710
433A 2.407055 434A 2.409458 435A 2.417038
436A 2.455558 437A 2.481810 438A 2.484149
439A 2.503301 440A 2.509689 441A 2.548826
442A 2.552810 443A 2.559722 444A 2.574067
445A 2.577814 446A 2.587651 447A 2.598609
448A 2.606795 449A 2.611365 450A 2.618189
451A 2.620830 452A 2.631897 453A 2.634930
454A 2.640661 455A 2.647568 456A 2.653862
457A 2.668925 458A 2.673860 459A 2.702415
460A 2.707917 461A 2.713397 462A 2.720209
463A 2.733669 464A 2.748130 465A 2.757199
466A 2.787926 467A 2.788536 468A 2.815715
469A 2.829985 470A 2.848235 471A 2.858018
472A 2.871588 473A 2.901362 474A 2.909098
475A 2.913449 476A 2.923807 477A 2.936523
478A 2.940136 479A 2.944751 480A 2.954676
481A 2.964679 482A 2.969541 483A 2.997025
484A 3.010858 485A 3.013276 486A 3.029658
487A 3.034837 488A 3.045533 489A 3.079543
490A 3.085310 491A 3.101943 492A 3.106003
493A 3.112760 494A 3.118396 495A 3.149691
496A 3.166125 497A 3.173699 498A 3.175117
499A 3.201912 500A 3.208808 501A 3.219697
502A 3.242887 503A 3.245788 504A 3.252524
505A 3.259019 506A 3.264001 507A 3.270816
508A 3.296744 509A 3.312779 510A 3.330580
511A 3.336112 512A 3.342591 513A 3.344696
514A 3.352107 515A 3.382940 516A 3.408940
517A 3.426477 518A 3.436093 519A 3.445420
520A 3.451905 521A 3.477788 522A 3.482671
523A 3.503847 524A 3.525781 525A 3.532211
526A 3.579386 527A 3.582671 528A 3.585438
529A 3.609694 530A 3.617635 531A 3.640833
532A 3.666831 533A 3.679928 534A 3.687771
535A 3.688539 536A 3.696876 537A 3.702670
538A 3.705464 539A 3.710559 540A 3.720225
541A 3.723544 542A 3.736481 543A 3.750716
544A 3.761860 545A 3.761876 546A 3.765989
547A 3.778446 548A 3.809624 549A 3.826306
550A 3.835259 551A 3.843459 552A 3.846094
553A 3.865292 554A 3.890349 555A 3.907438
556A 3.915847 557A 3.929907 558A 3.944333
559A 3.972133 560A 3.982743 561A 4.019905
562A 4.026553 563A 4.048256 564A 4.075564
565A 4.078962 566A 4.087841 567A 4.154174
568A 4.159029 569A 4.170982 570A 4.211104
571A 4.222237 572A 4.241535 573A 4.247799
574A 4.251220 575A 4.299990 576A 4.315262
577A 4.353771 578A 4.367099 579A 4.372659
580A 4.403485 581A 4.407993 582A 4.419809
583A 4.446807 584A 4.462389 585A 4.507767
586A 4.556506 587A 4.581806 588A 4.614834
589A 4.646725 590A 4.696075 591A 4.775917
592A 4.953398 593A 5.040027 594A 5.199346
595A 5.202240 596A 5.208261 597A 5.226211
598A 5.318462 599A 5.378134 600A 5.496383
601A 5.496613 602A 5.514101 603A 5.519074
604A 5.634976 605A 5.656998 606A 5.671784
607A 5.994037 608A 6.234457 609A 6.246097
610A 6.291290 611A 6.752358 612A 6.913144
613A 7.205963 614A 24.399669 615A 24.431450
616A 24.588840 617A 24.674484 618A 24.763858
619A 24.803721 620A 24.851871 621A 24.872158
622A 24.941782 623A 24.946813 624A 24.950159
625A 24.961477 626A 24.965364 627A 24.990683
628A 24.993914 629A 25.024106 630A 25.039160
631A 25.072622 632A 25.177084 633A 25.198314
634A 25.222611 635A 25.231377 636A 25.286976
637A 25.309511 638A 36.904159 639A 36.962949
640A 36.973242 641A 37.013871 642A 51.730571
643A 51.735282 644A 51.735719 645A 68.765639
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.31324677720659
=> Energetics <=
Nuclear Repulsion Energy = 3018.5718614992219955
One-Electron Energy = -8001.8188597420503356
Two-Electron Energy = 3518.9337514656217536
Total Energy = -1464.3132467772065866
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10336.2720 Y: 16148.5361 Z: 12683.9914
Electronic Dipole Moment: (a.u.)
X: -10332.7981 Y: -16147.6723 Z: -12682.9438
Dipole Moment: (a.u.)
X: 3.4739 Y: 0.8637 Z: 1.0476 Total: 3.7298
Dipole Moment: (Debye)
X: 8.8297 Y: 2.1954 Z: 2.6626 Total: 9.4802
*** tstop() called on rescomp1066 at Sun Aug 6 16:48:50 2017
Module time:
user time = 1115.79 seconds = 18.60 minutes
system time = 14.44 seconds = 0.24 minutes
total time = 466 seconds = 7.77 minutes
Total time:
user time = 7033.18 seconds = 117.22 minutes
system time = 73.51 seconds = 1.23 minutes
total time = 3168 seconds = 52.80 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:48:50 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.648483220775 43.887190734292 30.288930085845 12.000000000000
C 20.847775813043 44.406900183931 29.578529969969 12.000000000000
C 20.692974641507 42.931825549629 29.809868063849 12.000000000000
C 20.321642903608 42.120874831880 28.573238067007 12.000000000000
O 19.302827411669 42.348400315980 27.969312221817 15.994914619560
N 21.177500928135 41.118178580793 28.137329473439 14.003074004780
C 20.785031071629 40.255082873495 27.038799715975 12.000000000000
C 20.952156327889 38.813871458406 27.488359176325 12.000000000000
C 22.474228890658 40.830353104676 28.740495731090 12.000000000000
C 23.207516845644 39.611182689121 28.175742503262 12.000000000000
N 22.368147912010 38.554009778521 27.615896596905 14.003074004780
C 22.923739119845 37.336905302601 27.268410860427 12.000000000000
O 22.293917343703 36.389028946712 26.905809360901 15.994914619560
C 24.420100437299 37.266576140526 27.488501598388 12.000000000000
C 24.924744889429 36.669658447436 28.658465003347 12.000000000000
C 25.323229958538 37.644882610360 26.521008829751 12.000000000000
F 24.877673252736 38.177893118519 25.382773603851 18.998403224000
C 26.692394581417 37.583171895479 26.729381545147 12.000000000000
C 27.164502382586 37.123046081876 27.945328278707 12.000000000000
C 26.271864675094 36.675333012659 28.934422091263 12.000000000000
C 26.826095954502 36.318835763843 30.320909589468 12.000000000000
C 26.087800304240 35.274127265298 31.156027385613 12.000000000000
C 26.701007856146 34.018714300509 31.593587966253 12.000000000000
C 28.030117009214 33.661202830257 31.277397287816 12.000000000000
C 28.547771146815 32.477971468925 31.762849615612 12.000000000000
C 27.788319272748 31.630936242678 32.582281080268 12.000000000000
C 26.480866767402 31.952203225394 32.886857550959 12.000000000000
C 25.959758446593 33.162651450465 32.412937405988 12.000000000000
C 24.609397158802 33.547890520558 32.797959024669 12.000000000000
O 23.891070068321 32.886418955722 33.511385599435 15.994914619560
N 24.181091606775 34.724204953616 32.284775782611 14.003074004780
N 24.923169297664 35.612911042479 31.556123890305 14.003074004780
H 19.562160271070 44.064230963386 31.352317092790 1.007825032070
H 18.688722165056 43.904908485762 29.794315708420 1.007825032070
H 20.752949841619 44.799335333003 28.578177991057 1.007825032070
H 21.601272042115 44.940960941603 30.147683746653 1.007825032070
H 21.328990512370 42.454185539104 30.532624957639 1.007825032070
H 19.758224916088 40.473519765644 26.767918374982 1.007825032070
H 21.421700771134 40.442960700543 26.175375176840 1.007825032070
H 20.457486472532 38.680436061781 28.452476708081 1.007825032070
H 20.514354521103 38.121891952022 26.779110117102 1.007825032070
H 23.135517661492 41.685616902180 28.597763484793 1.007825032070
H 22.343637073805 40.683038022196 29.806751001155 1.007825032070
H 23.914967058938 39.950272783567 27.421532735487 1.007825032070
H 23.770442327585 39.187621733265 28.998519719403 1.007825032070
H 24.226566785128 36.328466793439 29.397238342529 1.007825032070
H 27.370849223066 37.939675855785 25.974913904981 1.007825032070
H 28.222192765069 37.129824465954 28.140607359025 1.007825032070
H 27.861264596195 36.004985855474 30.256158062171 1.007825032070
H 26.801160815948 37.248930201531 30.880984404955 1.007825032070
H 28.645126774217 34.314978820392 30.687889751917 1.007825032070
H 29.553684851794 32.190748928837 31.513163275250 1.007825032070
H 28.221500232848 30.730236765861 32.977904885732 1.007825032070
H 25.881620850155 31.301742027308 33.497459305937 1.007825032070
H 23.245085974238 34.993389424726 32.470621936839 1.007825032070
Nuclear repulsion = 3018.571861499221995
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.010781186221 -0.007151440828 -0.007624616689
2 -0.008261689333 -0.017106443640 -0.002225617625
3 0.002870868769 0.017823067733 0.017791390935
4 0.000562983073 0.012398955576 0.011744109157
5 -0.013652337168 -0.000811570429 -0.009952614063
6 0.006756453349 -0.014679559377 -0.009170744675
7 0.007723236487 -0.001654845535 0.000614463169
8 0.005058396084 0.001380361682 0.003317972901
9 0.008812034395 -0.010517641945 -0.007372936825
10 -0.005964777651 0.003680320335 0.005920238104
11 -0.014068875098 0.019585268943 0.003182198964
12 0.012936083210 -0.014688415339 -0.013177414084
13 -0.003724898312 -0.009681941323 0.000178132118
14 -0.010426279717 0.023588887169 0.005714025960
15 0.011443525545 -0.018681371432 0.007131489427
16 0.000066964038 -0.007601819140 -0.003650790110
17 -0.000946899201 0.002694455685 -0.004115798643
18 -0.000201945010 0.000014991261 -0.005066324540
19 0.011758607148 0.001169399621 -0.002730606605
20 -0.015211652874 0.009725332616 0.000540708293
21 0.001721228522 0.003220487998 -0.002865518580
22 0.018654533187 -0.014813215476 -0.008842530041
23 -0.014642252944 0.008465934759 0.000202522265
24 0.009553817409 0.004600036880 -0.005197266452
25 0.001804171657 0.000317434598 -0.002360610227
26 0.005574736329 -0.003651748669 0.004021441640
27 -0.011562053270 -0.006454076805 0.002802022005
28 -0.008131571559 0.001792445099 0.004625841616
29 0.027389185659 0.013425947317 -0.015445449385
30 -0.010324317907 -0.007951250265 0.010543167638
31 -0.019582702711 -0.012614712519 0.009918417941
32 0.003557493256 0.017913281832 0.003371287622
33 -0.005126898529 0.002162862451 0.003097844603
34 -0.007753223401 0.002913462200 0.002388048666
35 0.003750411537 0.005561777561 -0.001366002074
36 0.004072708767 0.005878077242 0.000548138896
37 0.000315839355 -0.002918380859 0.000615128408
38 -0.005793013488 0.000495540810 -0.002400275580
39 0.003639863177 0.000755040910 0.000736521895
40 0.001345816234 0.001200695895 0.004507427022
41 -0.003788958820 -0.000800928586 -0.001756409250
42 0.000935821194 0.003533848214 -0.004644099093
43 -0.001112401449 -0.000601680003 0.000792645431
44 0.002478573623 0.001475135593 -0.002898789876
45 -0.003448525892 -0.005814093692 0.002792559449
46 -0.000701715808 0.000021371412 0.001019987841
47 0.002355147223 0.001443655339 0.001021361052
48 0.000152981655 0.000548987250 0.000861298551
49 0.003025854087 -0.008296483739 0.004995137734
50 -0.003623922357 0.003030002352 -0.003167155823
51 0.000407827523 0.005011449480 0.000502984132
52 -0.000483256568 -0.002027551991 -0.000672215911
53 -0.000434555053 0.000379807345 0.002313593440
54 0.001063973867 -0.004308995677 0.000728469995
55 -0.001601598034 -0.003380155312 -0.001836790290
*** tstop() called on rescomp1066 at Sun Aug 6 16:55:38 2017
Module time:
user time = 811.51 seconds = 13.53 minutes
system time = 4.50 seconds = 0.07 minutes
total time = 408 seconds = 6.80 minutes
Total time:
user time = 7844.70 seconds = 130.75 minutes
system time = 78.01 seconds = 1.30 minutes
total time = 3576 seconds = 59.60 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1302522139 82.9347712295 57.2377827204
C 39.3965867664 83.9168797580 55.8953210566
C 39.1040549472 81.1293926736 56.3324866981
C 38.4023396581 79.5969179098 53.9955946764
O 36.4770573984 80.0268787630 52.8543402244
N 40.0196769331 77.7020966008 53.1718468156
C 39.2780163889 76.0710820875 51.0959264251
C 39.5938373531 73.3475872134 51.9454706856
C 42.4701376511 77.1581852769 54.3116658551
C 43.8558510626 74.8542870821 53.2444369219
N 42.2696736536 72.8565198060 52.1864814822
C 43.3195888782 70.5565256714 51.5298286052
O 42.1293982088 68.7652989509 50.8446110757
C 46.1473019641 70.4236228159 51.9457398243
C 47.1009417731 69.2956118521 54.1566502452
C 47.8539694217 71.1385184382 50.1174434561
F 47.0119892711 72.1457623246 47.9664906043
C 50.4413155898 71.0219020876 50.5112108217
C 51.3334700392 70.1523903132 52.8090171403
C 49.6466292362 69.3063352263 54.6781335658
C 50.6939745685 68.6326530589 57.2982152241
C 49.2987979844 66.6584401080 58.8763591475
C 50.4575923201 64.2860534208 59.7032288114
C 52.9692446202 63.6104546527 59.1057150234
C 53.9474691718 61.3744714279 60.0230869735
C 52.5123131187 59.7738068254 61.5715880264
C 50.0415859518 60.3809134383 62.1471541425
C 49.0568339399 62.6683290817 61.2515748597
C 46.5050209255 63.3963254199 61.9791602742
O 45.1475794507 62.1463253177 63.3273411165
N 45.6956407310 65.6192375445 61.0093844908
N 47.0979643361 67.2986486651 59.6324319681
H 36.9671254799 83.2693287770 59.2472929368
H 35.3165666655 82.9682529275 56.3030970056
H 39.2173916502 84.6584747147 54.0049297800
H 40.8204882816 84.9261083283 56.9708658220
H 40.3059507593 80.2267838636 57.6982992880
H 37.3376339634 76.4838679910 50.5840348762
H 40.4811477581 76.4261197271 49.4642905098
H 38.6590468003 73.0954308574 53.7673887806
H 38.7665118378 72.0399354568 50.6051842037
H 43.7197923228 78.7743996255 54.0419409993
H 42.2233548821 76.8798001157 56.3265963033
H 45.1927382184 75.4950744950 51.8191870140
H 44.9196260567 74.0538728750 54.7992605288
H 45.7815763640 68.6508530672 55.5527295305
H 51.7234090561 71.6955969379 49.0854736057
H 53.3322151955 70.1651996028 53.1780411216
H 52.6501598027 68.0395626853 57.1758525708
H 50.6468539856 70.3902768239 58.3566032393
H 54.1314446451 64.8459122263 57.9917072273
H 55.8483705875 60.8316994880 59.5512481711
H 53.3309064993 58.0717314862 62.3192086704
H 48.9091752820 59.1517199138 63.3010242357
H 43.9268464267 66.1279224741 61.3605828251
0.0107811862 -0.0071514408 -0.0076246167
-0.0082616893 -0.0171064436 -0.0022256176
0.0028708688 0.0178230677 0.0177913909
0.0005629831 0.0123989556 0.0117441092
-0.0136523372 -0.0008115704 -0.0099526141
0.0067564533 -0.0146795594 -0.0091707447
0.0077232365 -0.0016548455 0.0006144632
0.0050583961 0.0013803617 0.0033179729
0.0088120344 -0.0105176419 -0.0073729368
-0.0059647777 0.0036803203 0.0059202381
-0.0140688751 0.0195852689 0.0031821990
0.0129360832 -0.0146884153 -0.0131774141
-0.0037248983 -0.0096819413 0.0001781321
-0.0104262797 0.0235888872 0.0057140260
0.0114435255 -0.0186813714 0.0071314894
0.0000669640 -0.0076018191 -0.0036507901
-0.0009468992 0.0026944557 -0.0041157986
-0.0002019450 0.0000149913 -0.0050663245
0.0117586071 0.0011693996 -0.0027306066
-0.0152116529 0.0097253326 0.0005407083
0.0017212285 0.0032204880 -0.0028655186
0.0186545332 -0.0148132155 -0.0088425300
-0.0146422529 0.0084659348 0.0002025223
0.0095538174 0.0046000369 -0.0051972665
0.0018041717 0.0003174346 -0.0023606102
0.0055747363 -0.0036517487 0.0040214416
-0.0115620533 -0.0064540768 0.0028020220
-0.0081315716 0.0017924451 0.0046258416
0.0273891857 0.0134259473 -0.0154454494
-0.0103243179 -0.0079512503 0.0105431676
-0.0195827027 -0.0126147125 0.0099184179
0.0035574933 0.0179132818 0.0033712876
-0.0051268985 0.0021628625 0.0030978446
-0.0077532234 0.0029134622 0.0023880487
0.0037504115 0.0055617776 -0.0013660021
0.0040727088 0.0058780772 0.0005481389
0.0003158394 -0.0029183809 0.0006151284
-0.0057930135 0.0004955408 -0.0024002756
0.0036398632 0.0007550409 0.0007365219
0.0013458162 0.0012006959 0.0045074270
-0.0037889588 -0.0008009286 -0.0017564093
0.0009358212 0.0035338482 -0.0046440991
-0.0011124014 -0.0006016800 0.0007926454
0.0024785736 0.0014751356 -0.0028987899
-0.0034485259 -0.0058140937 0.0027925594
-0.0007017158 0.0000213714 0.0010199878
0.0023551472 0.0014436553 0.0010213611
0.0001529817 0.0005489872 0.0008612986
0.0030258541 -0.0082964837 0.0049951377
-0.0036239224 0.0030300024 -0.0031671558
0.0004078275 0.0050114495 0.0005029841
-0.0004832566 -0.0020275520 -0.0006722159
-0.0004345551 0.0003798073 0.0023135934
0.0010639739 -0.0043089957 0.0007284700
-0.0016015980 -0.0033801553 -0.0018367903
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811230 1.487639
R(1,3) = 2.823978 1.494385
R(1,33) = 2.043690 1.081474
R(1,34) = 2.040641 1.079860
R(2,3) = 2.836683 1.501108
R(2,35) = 2.038542 1.078750
R(2,36) = 2.050082 1.084856
R(3,4) = 2.881310 1.524724
R(3,37) = 2.030936 1.074725
R(4,5) = 2.279044 1.206018
R(4,6) = 2.623869 1.388492
R(6,7) = 2.742210 1.451115
R(6,9) = 2.756771 1.458820
R(7,8) = 2.870347 1.518922
R(7,38) = 2.048782 1.084169
R(7,39) = 2.058109 1.089104
R(8,11) = 2.731178 1.445277
R(8,40) = 2.063202 1.091799
R(8,41) = 2.047142 1.083301
R(9,10) = 2.892599 1.530697
R(9,42) = 2.060713 1.090482
R(9,43) = 2.048986 1.084277
R(10,11) = 2.761576 1.461363
R(10,44) = 2.056505 1.088256
R(10,45) = 2.046889 1.083167
R(11,12) = 2.612181 1.382306
R(12,13) = 2.257115 1.194414
R(12,14) = 2.861225 1.514095
R(14,15) = 2.658940 1.407051
R(14,16) = 2.601241 1.376518
R(15,20) = 2.598574 1.375106
R(15,46) = 2.026198 1.072218
R(16,17) = 2.519934 1.333492
R(16,18) = 2.619735 1.386304
R(18,19) = 2.613791 1.383159
R(18,47) = 2.032327 1.075461
R(19,20) = 2.656094 1.405545
R(19,48) = 2.032566 1.075588
R(20,21) = 2.900967 1.535125
R(21,22) = 2.886966 1.527717
R(21,49) = 2.047777 1.083637
R(21,50) = 2.052230 1.085993
R(22,23) = 2.766719 1.464085
R(22,32) = 2.413541 1.277191
R(23,24) = 2.668680 1.412205
R(23,28) = 2.641312 1.397722
R(24,25) = 2.607320 1.379734
R(24,51) = 2.029305 1.073862
R(25,26) = 2.649463 1.402036
R(25,52) = 2.032402 1.075501
R(26,27) = 2.608514 1.380366
R(26,53) = 2.031278 1.074906
R(27,28) = 2.646520 1.400478
R(27,54) = 2.030933 1.074723
R(28,29) = 2.751565 1.456065
R(29,30) = 2.285331 1.209345
R(29,31) = 2.556736 1.352966
R(31,32) = 2.585137 1.367995
R(31,55) = 1.873695 0.991517
B(1,2,3) = 1.047171 59.998478
B(1,2,35) = 2.093304 119.937490
B(1,2,36) = 2.073028 118.775777
B(1,3,2) = 1.039405 59.553511
B(1,3,4) = 2.015075 115.455267
B(1,3,37) = 2.073925 118.827146
B(2,1,3) = 1.055017 60.448011
B(2,1,33) = 2.067702 118.470569
B(2,1,34) = 2.085241 119.475503
B(2,3,4) = 2.007291 115.009326
B(2,3,37) = 2.070692 118.641940
B(3,1,33) = 2.066509 118.402229
B(3,1,34) = 2.077004 119.003566
B(3,2,35) = 2.084406 119.427663
B(3,2,36) = 2.065218 118.328302
B(3,4,5) = 2.107771 120.766358
B(3,4,6) = 2.081275 119.248270
B(4,3,37) = 2.041130 116.948127
B(4,6,7) = 2.094941 120.031280
B(4,6,9) = 2.165884 124.096019
B(5,4,6) = 2.094099 119.983051
B(6,7,8) = 1.886551 108.091409
B(6,7,38) = 1.902294 108.993392
B(6,7,39) = 1.917125 109.843187
B(6,9,10) = 2.015759 115.494506
B(6,9,42) = 1.907289 109.279607
B(6,9,43) = 1.903222 109.046586
B(7,6,9) = 2.022012 115.852748
B(7,8,11) = 1.880230 107.729221
B(7,8,40) = 1.904422 109.115371
B(7,8,41) = 1.947487 111.582813
B(8,7,38) = 1.949081 111.674127
B(8,7,39) = 1.911343 109.511897
B(8,11,10) = 2.056093 117.805473
B(8,11,12) = 2.129297 121.999752
B(9,10,11) = 2.029041 116.255485
B(9,10,44) = 1.895414 108.599250
B(9,10,45) = 1.854762 106.270034
B(10,9,42) = 1.860720 106.611399
B(10,9,43) = 1.888413 108.198118
B(10,11,12) = 2.097173 120.159184
B(11,8,40) = 1.921968 110.120641
B(11,8,41) = 1.916513 109.808122
B(11,10,44) = 1.910590 109.468742
B(11,10,45) = 1.882439 107.855822
B(11,12,13) = 2.168955 124.271959
B(11,12,14) = 1.984038 113.677007
B(12,14,15) = 2.088662 119.671525
B(12,14,16) = 2.133505 122.240836
B(13,12,14) = 2.127508 121.897210
B(14,15,20) = 2.113520 121.095776
B(14,15,46) = 2.065048 118.318526
B(14,16,17) = 2.083541 119.378131
B(14,16,18) = 2.129523 122.012681
B(15,14,16) = 2.055226 117.755800
B(15,20,19) = 2.074020 118.832572
B(15,20,21) = 2.134094 122.274557
B(16,18,19) = 2.076075 118.950338
B(16,18,47) = 2.097688 120.188650
B(17,16,18) = 2.066998 118.430277
B(18,19,20) = 2.103461 120.519417
B(18,19,48) = 2.086511 119.548299
B(19,18,47) = 2.107923 120.775087
B(19,20,21) = 2.071745 118.702264
B(20,15,46) = 2.095484 120.062372
B(20,19,48) = 2.092965 119.918047
B(20,21,22) = 2.069224 118.557820
B(20,21,49) = 1.937110 110.988217
B(20,21,50) = 1.832381 104.987700
B(21,22,23) = 2.149972 123.184339
B(21,22,32) = 2.015874 115.501047
B(22,21,49) = 1.871570 107.233056
B(22,21,50) = 1.867798 107.016926
B(22,23,24) = 2.146411 122.980271
B(22,23,28) = 2.069460 118.571311
B(22,32,31) = 2.081951 119.286978
B(23,22,32) = 2.112678 121.047541
B(23,24,25) = 2.084531 119.434851
B(23,24,51) = 2.103421 120.517151
B(23,28,27) = 2.129873 122.032745
B(23,28,29) = 2.076920 118.998726
B(24,23,28) = 2.066124 118.380181
B(24,25,26) = 2.118249 121.366700
B(24,25,52) = 2.092375 119.884262
B(25,24,51) = 2.094833 120.025090
B(25,26,27) = 2.096031 120.093745
B(25,26,53) = 2.097925 120.202245
B(26,25,52) = 2.072562 118.749038
B(26,27,28) = 2.070233 118.615608
B(26,27,54) = 2.109038 120.838999
B(27,26,53) = 2.089227 119.703861
B(27,28,29) = 2.076330 118.964961
B(28,27,54) = 2.103542 120.524067
B(28,29,30) = 2.167765 124.203795
B(28,29,31) = 2.007903 115.044346
B(29,31,32) = 2.208221 126.521755
B(29,31,55) = 2.053064 117.631924
B(30,29,31) = 2.107467 120.748942
B(32,31,55) = 2.021449 115.820499
B(33,1,34) = 1.957078 112.132308
B(35,2,36) = 1.948163 111.621531
B(38,7,39) = 1.897388 108.712302
B(40,8,41) = 1.893331 108.479896
B(42,9,43) = 1.884212 107.957421
B(44,10,45) = 1.886448 108.085496
B(49,21,50) = 1.876327 107.505645
D(1,2,3,4) = 1.850354 106.017489
D(1,2,3,37) = -1.892565 -108.436000
D(1,3,2,35) = -1.913385 -109.628886
D(1,3,2,36) = 1.896767 108.676755
D(1,3,4,5) = 0.118615 6.796150
D(1,3,4,6) = -3.032650 -173.758068
D(2,1,3,4) = -1.837255 -105.266954
D(2,1,3,37) = 1.887201 108.128646
D(2,3,1,33) = -1.892725 -108.445175
D(2,3,1,34) = 1.909666 109.415779
D(2,3,4,5) = -1.043701 -59.799662
D(2,3,4,6) = 2.088219 119.646120
D(3,1,2,35) = 1.898831 108.794979
D(3,1,2,36) = -1.883924 -107.940910
D(3,2,1,33) = 1.890783 108.333858
D(3,2,1,34) = -1.896300 -108.649967
D(3,4,6,7) = 3.042475 174.320960
D(3,4,6,9) = -0.069550 -3.984922
D(4,3,1,33) = 2.553205 146.287871
D(4,3,1,34) = 0.072411 4.148825
D(4,3,2,35) = -0.063031 -3.611397
D(4,3,2,36) = -2.536064 -145.305756
D(4,6,7,8) = -2.230988 -127.826191
D(4,6,7,38) = -0.109413 -6.268882
D(4,6,7,39) = 1.967653 112.738193
D(4,6,9,10) = 3.060455 175.351153
D(4,6,9,42) = -1.125632 -64.493969
D(4,6,9,43) = 0.930277 53.300922
D(5,4,3,37) = 2.688647 154.048126
D(5,4,6,7) = -0.108714 -6.228835
D(5,4,6,9) = 3.062447 175.465284
D(6,4,3,37) = -0.462619 -26.506092
D(6,7,8,11) = -1.210265 -69.343078
D(6,7,8,40) = 0.876099 50.196782
D(6,7,8,41) = 2.968030 170.055608
D(6,9,10,11) = -0.483720 -27.715100
D(6,9,10,44) = 1.679180 96.209923
D(6,9,10,45) = -2.578254 -147.723053
D(7,6,9,10) = -0.052693 -3.019064
D(7,6,9,42) = 2.044406 117.135814
D(7,6,9,43) = -2.182871 -125.069295
D(7,8,11,10) = 0.686124 39.311985
D(7,8,11,12) = -2.493309 -142.856094
D(8,7,6,9) = 0.883397 50.614925
D(8,11,10,9) = 0.132245 7.577063
D(8,11,10,44) = -2.022805 -115.898174
D(8,11,10,45) = 2.211811 126.727453
D(8,11,12,13) = -0.069202 -3.964974
D(8,11,12,14) = -3.133197 -179.518937
D(9,6,7,38) = 3.004972 172.172234
D(9,6,7,39) = -1.201148 -68.820690
D(9,10,11,12) = -2.972234 -170.296458
D(10,11,8,40) = -1.389059 -79.587246
D(10,11,8,41) = 2.810369 161.022310
D(10,11,12,13) = 3.033679 173.817013
D(10,11,12,14) = -0.030315 -1.736950
D(11,8,7,38) = 2.980525 170.771507
D(11,8,7,39) = 0.877928 50.301596
D(11,10,9,42) = -2.606044 -149.315333
D(11,10,9,43) = 1.654359 94.787812
D(11,12,14,15) = 1.709312 97.936339
D(11,12,14,16) = -1.550362 -88.829173
D(12,11,8,40) = 1.714693 98.244674
D(12,11,8,41) = -0.369063 -21.145770
D(12,11,10,44) = 1.155902 66.228306
D(12,11,10,45) = -0.892667 -51.146067
D(12,14,15,20) = -3.058980 -175.266651
D(12,14,15,46) = -0.062143 -3.560516
D(12,14,16,17) = 0.081982 4.697208
D(12,14,16,18) = 3.137371 179.758109
D(13,12,14,15) = -1.356755 -77.736327
D(13,12,14,16) = 1.666757 95.498161
D(14,15,20,19) = -0.151489 -8.679686
D(14,15,20,21) = 2.901351 166.235160
D(14,16,18,19) = 0.003852 0.220679
D(14,16,18,47) = -3.079376 -176.435229
D(15,14,16,17) = 3.107647 178.055058
D(15,14,16,18) = -0.120149 -6.884041
D(15,20,19,18) = 0.029843 1.709901
D(15,20,19,48) = -3.135812 -179.668809
D(15,20,21,22) = 0.578439 33.142097
D(15,20,21,49) = 2.755813 157.896455
D(15,20,21,50) = -1.505177 -86.240262
D(16,14,15,20) = 0.195449 11.198420
D(16,14,15,46) = -3.090899 -177.095444
D(16,18,19,20) = 0.043536 2.494420
D(16,18,19,48) = -3.074082 -176.131944
D(17,16,18,19) = 3.060026 175.326599
D(17,16,18,47) = -0.023201 -1.329309
D(18,19,20,21) = -3.026205 -173.388766
D(19,20,15,46) = 3.137359 179.757451
D(19,20,21,22) = -2.651796 -151.936695
D(19,20,21,49) = -0.474421 -27.182337
D(19,20,21,50) = 1.547774 88.680946
D(20,19,18,47) = 3.126410 179.130097
D(20,21,22,23) = 2.080424 119.199512
D(20,21,22,32) = -1.163969 -66.690525
D(21,20,15,46) = -0.092986 -5.327704
D(21,20,19,48) = 0.091325 5.232524
D(21,22,23,24) = -0.003746 -0.214608
D(21,22,23,28) = 3.084514 176.729659
D(21,22,32,31) = 3.116286 178.550012
D(22,23,24,25) = 3.106795 178.006239
D(22,23,24,51) = -0.004421 -0.253302
D(22,23,28,27) = -3.127597 -179.198128
D(22,23,28,29) = 0.001871 0.107208
D(22,32,31,29) = 0.163203 9.350815
D(22,32,31,55) = -3.011615 -172.552802
D(23,22,21,49) = -0.128607 -7.368634
D(23,22,21,50) = -2.137582 -122.474422
D(23,22,32,31) = -0.125721 -7.203258
D(23,24,25,26) = -0.017684 -1.013201
D(23,24,25,52) = 3.123978 178.990758
D(23,28,27,26) = 0.053278 3.052607
D(23,28,27,54) = -3.117387 -178.613106
D(23,28,29,30) = -3.129313 -179.296454
D(23,28,29,31) = 0.023085 1.322698
D(24,23,22,32) = -3.037017 -174.008233
D(24,23,28,27) = -0.036852 -2.111492
D(24,23,28,29) = 3.092616 177.193844
D(24,25,26,27) = 0.034526 1.978220
D(24,25,26,53) = -3.104612 -177.881151
D(25,24,23,28) = 0.018438 1.056443
D(25,26,27,28) = -0.050903 -2.916534
D(25,26,27,54) = 3.119857 178.754622
D(26,25,24,51) = 3.093684 177.255045
D(26,27,28,29) = -3.076194 -176.252956
D(27,26,25,52) = -3.107135 -178.025696
D(27,28,29,30) = 0.000532 0.030456
D(27,28,29,31) = -3.130255 -179.350392
D(28,23,22,32) = 0.051243 2.936034
D(28,23,24,51) = -3.092778 -177.203098
D(28,27,26,53) = 3.088247 176.943539
D(28,29,31,32) = -0.106213 -6.085548
D(28,29,31,55) = 3.069138 175.848630
D(29,28,27,54) = 0.036326 2.081331
D(30,29,31,32) = 3.045779 174.510281
D(30,29,31,55) = -0.062056 -3.555541
D(32,22,21,49) = 2.910185 166.741330
D(32,22,21,50) = 0.901210 51.635541
D(33,1,2,35) = -2.493572 -142.871163
D(33,1,2,36) = 0.006858 0.392947
D(33,1,3,37) = -0.005524 -0.316528
D(34,1,2,35) = 0.002531 0.145012
D(34,1,2,36) = 2.502961 143.409122
D(34,1,3,37) = -2.486319 -142.455575
D(35,2,3,37) = 2.477235 141.935114
D(36,2,3,37) = 0.004202 0.240755
D(38,7,8,40) = -1.216296 -69.688634
D(38,7,8,41) = 0.875635 50.170192
D(39,7,8,40) = 2.964293 169.841455
D(39,7,8,41) = -1.226962 -70.299719
D(42,9,10,44) = -0.443145 -25.390310
D(42,9,10,45) = 1.582607 90.676714
D(43,9,10,44) = -2.465926 -141.287166
D(43,9,10,45) = -0.440175 -25.220141
D(47,18,19,48) = 0.008792 0.503733
D(51,24,25,52) = -0.047839 -2.740995
D(52,25,26,53) = 0.036913 2.114934
D(53,26,27,54) = -0.024178 -1.385305
R(15,32) = 5.828555 3.084339
Current energy : -1464.3132467772
Energy change for the previous step:
Projected : -0.0177872024
Actual : -0.0122849828
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 3 2
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 49.62183 1.00000 1
1 16.83206 1.49692 1
2 3.89673 1.86826 1
3 1.17749 1.99610 1
4 0.75111 2.04994 1
5 0.60851 2.10944 1
6 0.54333 2.19361 1
7 0.51029 2.28329 1
8 0.50066 2.31864 1
9 0.50000 2.32120 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0138823763
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.487639 -0.007933 -0.001930 1.485709
2 R(1,3) = 1.494385 0.014489 -0.000138 1.494246
3 R(1,33) = 1.081474 -0.031384 -0.002556 1.078918
4 R(1,34) = 1.079860 -0.048155 -0.004900 1.074960
5 R(2,3) = 1.501108 0.040293 0.007749 1.508858
6 R(2,35) = 1.078750 -0.024390 -0.002945 1.075805
7 R(2,36) = 1.084856 -0.049515 -0.004366 1.080490
8 R(3,4) = 1.524724 -0.121056 -0.015578 1.509145
9 R(3,37) = 1.074725 -0.015634 -0.001515 1.073210
10 R(4,5) = 1.206018 -0.134818 -0.005291 1.200727
11 R(4,6) = 1.388492 -0.213570 -0.019077 1.369414
12 R(6,7) = 1.451115 -0.009894 -0.000973 1.450142
13 R(6,9) = 1.458820 -0.000928 0.000408 1.459229
14 R(7,8) = 1.518922 -0.015557 -0.001182 1.517741
15 R(7,38) = 1.084169 -0.050965 -0.005363 1.078806
16 R(7,39) = 1.089104 -0.013793 -0.001284 1.087820
17 R(8,11) = 1.445277 0.035712 0.003526 1.448803
18 R(8,40) = 1.091799 -0.026560 -0.002794 1.089005
19 R(8,41) = 1.083301 -0.026305 -0.002091 1.081210
20 R(9,10) = 1.530697 0.084534 0.008121 1.538818
21 R(9,42) = 1.090482 -0.032518 -0.003660 1.086822
22 R(9,43) = 1.084277 -0.008199 -0.001043 1.083234
23 R(10,11) = 1.461363 0.043421 0.003159 1.464522
24 R(10,44) = 1.088256 -0.033613 -0.003835 1.084421
25 R(10,45) = 1.083167 -0.021442 -0.001776 1.081391
26 R(11,12) = 1.382306 -0.172339 -0.014854 1.367453
27 R(12,13) = 1.194414 -0.079039 -0.002571 1.191843
28 R(12,14) = 1.514095 -0.007658 -0.001675 1.512420
29 R(14,15) = 1.407051 -0.098363 -0.007611 1.399440
30 R(14,16) = 1.376518 -0.065277 -0.004288 1.372229
31 R(15,20) = 1.375106 0.047464 0.003913 1.379019
32 R(15,46) = 1.072218 -0.009499 -0.000095 1.072122
33 R(16,17) = 1.333492 -0.040424 -0.002302 1.331190
34 R(16,18) = 1.386304 -0.054818 -0.003789 1.382515
35 R(18,19) = 1.383159 -0.046424 -0.002978 1.380181
36 R(18,47) = 1.075461 -0.010280 -0.000720 1.074742
37 R(19,20) = 1.405545 -0.081049 -0.007364 1.398181
38 R(19,48) = 1.075588 -0.002556 -0.000126 1.075462
39 R(20,21) = 1.535125 -0.044070 -0.006842 1.528283
40 R(21,22) = 1.527717 -0.034465 -0.004677 1.523040
41 R(21,49) = 1.083637 -0.041152 -0.003980 1.079657
42 R(21,50) = 1.085993 -0.008608 -0.000536 1.085458
43 R(22,23) = 1.464085 0.053110 0.003632 1.467717
44 R(22,32) = 1.277191 -0.117683 -0.007077 1.270114
45 R(23,24) = 1.412205 -0.063064 -0.006363 1.405842
46 R(23,28) = 1.397722 -0.054603 -0.003563 1.394159
47 R(24,25) = 1.379734 -0.054673 -0.004283 1.375451
48 R(24,51) = 1.073862 -0.024786 -0.002010 1.071852
49 R(25,26) = 1.402036 -0.069438 -0.004801 1.397235
50 R(25,52) = 1.075501 -0.002023 -0.000100 1.075401
51 R(26,27) = 1.380366 -0.057868 -0.002948 1.377419
52 R(26,53) = 1.074906 -0.002951 -0.000176 1.074730
53 R(27,28) = 1.400478 -0.064119 -0.004001 1.396477
54 R(27,54) = 1.074723 -0.020008 -0.001789 1.072934
55 R(28,29) = 1.456065 0.080858 0.009090 1.465156
56 R(29,30) = 1.209345 -0.137597 -0.006500 1.202846
57 R(29,31) = 1.352966 0.016500 0.002245 1.355212
58 R(31,32) = 1.367995 -0.155714 -0.010672 1.357324
59 R(31,55) = 0.991517 -0.002060 0.000162 0.991678
60 B(1,2,3) = 59.998478 -0.000008 -0.138575 59.859903
61 B(1,2,35) = 119.937490 -0.000092 -0.387576 119.549914
62 B(1,2,36) = 118.775777 -0.000094 -0.773809 118.001967
63 B(1,3,2) = 59.553511 -0.000132 -0.252739 59.300772
64 B(1,3,4) = 115.455267 0.000195 1.396859 116.852127
65 B(1,3,37) = 118.827146 -0.000060 -0.720055 118.107091
66 B(2,1,3) = 60.448011 0.000140 0.391314 60.839325
67 B(2,1,33) = 118.470569 -0.000154 -0.385715 118.084854
68 B(2,1,34) = 119.475503 -0.000116 -0.229340 119.246164
69 B(2,3,4) = 115.009326 0.000165 1.705076 116.714402
70 B(2,3,37) = 118.641940 -0.000064 -0.685067 117.956873
71 B(3,1,33) = 118.402229 -0.000135 -1.213097 117.189132
72 B(3,1,34) = 119.003566 -0.000220 -1.061467 117.942099
73 B(3,2,35) = 119.427663 -0.000165 -0.276061 119.151601
74 B(3,2,36) = 118.328302 -0.000067 -0.855184 117.473118
75 B(3,4,5) = 120.766358 0.000127 1.369657 122.136015
76 B(3,4,6) = 119.248270 -0.000953 -3.764485 115.483785
77 B(4,3,37) = 116.948127 -0.000093 -0.917387 116.030740
78 B(4,6,7) = 120.031280 -0.000017 0.262120 120.293400
79 B(4,6,9) = 124.096019 -0.000360 -1.286369 122.809650
80 B(5,4,6) = 119.983051 0.000825 2.384505 122.367556
81 B(6,7,8) = 108.091409 -0.000113 -1.556532 106.534877
82 B(6,7,38) = 108.993392 0.000065 0.346481 109.339873
83 B(6,7,39) = 109.843187 0.000042 0.729396 110.572583
84 B(6,9,10) = 115.494506 -0.000119 0.103711 115.598217
85 B(6,9,42) = 109.279607 0.000092 0.329671 109.609278
86 B(6,9,43) = 109.046586 0.000117 0.619799 109.666385
87 B(7,6,9) = 115.852748 0.000378 0.954774 116.807522
88 B(7,8,11) = 107.729221 0.000167 1.817060 109.546281
89 B(7,8,40) = 109.115371 -0.000016 -1.182643 107.932728
90 B(7,8,41) = 111.582813 0.000021 0.940486 112.523298
91 B(8,7,38) = 111.674127 0.000086 -0.117904 111.556222
92 B(8,7,39) = 109.511897 -0.000004 0.947481 110.459378
93 B(8,11,10) = 117.805473 0.000054 -0.052337 117.753136
94 B(8,11,12) = 121.999752 -0.001429 -3.928346 118.071406
95 B(9,10,11) = 116.255485 -0.000302 -1.222643 115.032842
96 B(9,10,44) = 108.599250 0.000132 1.446973 110.046223
97 B(9,10,45) = 106.270034 -0.000098 -1.283201 104.986833
98 B(10,9,42) = 106.611399 -0.000029 0.474974 107.086374
99 B(10,9,43) = 108.198118 0.000057 -0.827835 107.370283
100 B(10,11,12) = 120.159184 0.001377 3.908510 124.067694
101 B(11,8,40) = 110.120641 -0.000016 -0.100356 110.020284
102 B(11,8,41) = 109.808122 -0.000123 -1.137889 108.670234
103 B(11,10,44) = 109.468742 0.000081 0.587730 110.056472
104 B(11,10,45) = 107.855822 0.000338 1.220283 109.076105
105 B(11,12,13) = 124.271959 -0.000968 -1.854344 122.417615
106 B(11,12,14) = 113.677007 0.001628 3.917746 117.594754
107 B(12,14,15) = 119.671525 0.000001 -1.777280 117.894245
108 B(12,14,16) = 122.240836 -0.000145 0.881129 123.121964
109 B(13,12,14) = 121.897210 -0.000634 -2.024719 119.872492
110 B(14,15,20) = 121.095776 0.000031 -0.801381 120.294395
111 B(14,15,46) = 118.318526 0.000001 0.754732 119.073258
112 B(14,16,17) = 119.378131 -0.000069 0.826685 120.204816
113 B(14,16,18) = 122.012681 0.000001 -0.030921 121.981760
114 B(15,14,16) = 117.755800 0.000151 1.182315 118.938115
115 B(15,20,19) = 118.832572 -0.000304 -0.190764 118.641808
116 B(15,20,21) = 122.274557 0.000569 0.367228 122.641785
117 B(16,18,19) = 118.950338 -0.000022 -0.926573 118.023765
118 B(16,18,47) = 120.188650 -0.000146 -0.235901 119.952750
119 B(17,16,18) = 118.430277 0.000080 -0.681045 117.749232
120 B(18,19,20) = 120.519417 0.000205 1.130739 121.650156
121 B(18,19,48) = 119.548299 -0.000143 -1.238896 118.309403
122 B(19,18,47) = 120.775087 0.000177 1.203000 121.978087
123 B(19,20,21) = 118.702264 -0.000258 -0.192569 118.509695
124 B(20,15,46) = 120.062372 0.000016 0.221710 120.284082
125 B(20,19,48) = 119.918047 -0.000061 0.122281 120.040328
126 B(20,21,22) = 118.557820 -0.000368 -1.449322 117.108499
127 B(20,21,49) = 110.988217 -0.000573 -2.962252 108.025965
128 B(20,21,50) = 104.987700 0.000613 2.543158 107.530858
129 B(21,22,23) = 123.184339 -0.000197 -2.374132 120.810207
130 B(21,22,32) = 115.501047 -0.000039 2.191512 117.692559
131 B(22,21,49) = 107.233056 0.000680 1.656015 108.889071
132 B(22,21,50) = 107.016926 -0.000127 1.456297 108.473223
133 B(22,23,24) = 122.980271 0.000486 0.049675 123.029947
134 B(22,23,28) = 118.571311 -0.000396 -0.312840 118.258471
135 B(22,32,31) = 119.286978 0.000199 -0.036643 119.250336
136 B(23,22,32) = 121.047541 0.000245 0.343793 121.391335
137 B(23,24,25) = 119.434851 0.000282 0.435488 119.870339
138 B(23,24,51) = 120.517151 0.000082 0.237341 120.754492
139 B(23,28,27) = 122.032745 -0.000232 -0.747061 121.285684
140 B(23,28,29) = 118.998726 0.000117 0.242449 119.241174
141 B(24,23,28) = 118.380181 -0.000085 0.260926 118.641107
142 B(24,25,26) = 121.366700 -0.000183 -0.463025 120.903675
143 B(24,25,52) = 119.884262 -0.000015 -0.174797 119.709465
144 B(25,24,51) = 120.025090 -0.000362 -0.658916 119.366174
145 B(25,26,27) = 120.093745 -0.000107 -0.041099 120.052646
146 B(25,26,53) = 120.202245 -0.000052 -0.148375 120.053870
147 B(26,25,52) = 118.749038 0.000198 0.637451 119.386489
148 B(26,27,28) = 118.615608 0.000332 0.617192 119.232800
149 B(26,27,54) = 120.838999 0.000115 0.440285 121.279284
150 B(27,26,53) = 119.703861 0.000159 0.188669 119.892530
151 B(27,28,29) = 118.964961 0.000115 0.496686 119.461647
152 B(28,27,54) = 120.524067 -0.000445 -1.042013 119.482054
153 B(28,29,30) = 124.203795 0.000200 0.388378 124.592173
154 B(28,29,31) = 115.044346 -0.000581 -0.904276 114.140071
155 B(29,31,32) = 126.521755 0.000446 0.888390 127.410145
156 B(29,31,55) = 117.631924 -0.000070 -0.237675 117.394249
157 B(30,29,31) = 120.748942 0.000381 0.518582 121.267525
158 B(32,31,55) = 115.820499 -0.000376 -0.664042 115.156457
159 B(33,1,34) = 112.132308 0.000326 1.583277 113.715585
160 B(35,2,36) = 111.621531 0.000257 1.447314 113.068845
161 B(38,7,39) = 108.712302 -0.000074 -0.332997 108.379305
162 B(40,8,41) = 108.479896 -0.000033 -0.355544 108.124351
163 B(42,9,43) = 107.957421 -0.000127 -0.797752 107.159670
164 B(44,10,45) = 108.085496 -0.000155 -0.830462 107.255033
165 B(49,21,50) = 107.505645 -0.000230 -1.203728 106.301917
166 D(1,2,3,4) = 106.017489 0.000026 0.796915 106.814404
167 D(1,2,3,37) = -108.436000 0.000022 0.667646 -107.768355
168 D(1,3,2,35) = -109.628886 0.000011 0.412004 -109.216882
169 D(1,3,2,36) = 108.676755 -0.000020 -0.617180 108.059575
170 D(1,3,4,5) = 6.796150 0.000017 0.328774 7.124925
171 D(1,3,4,6) = -173.758068 -0.000004 2.148246 -171.609822
172 D(2,1,3,4) = -105.266954 -0.000014 -1.315709 -106.582663
173 D(2,1,3,37) = 108.128646 -0.000024 -0.611771 107.516875
174 D(2,3,1,33) = -108.445175 0.000018 -0.184315 -108.629490
175 D(2,3,1,34) = 109.415779 0.000001 0.299161 109.714940
176 D(2,3,4,5) = -59.799662 0.000026 -0.380702 -60.180365
177 D(2,3,4,6) = 119.646120 0.000005 1.438769 121.084889
178 D(3,1,2,35) = 108.794979 -0.000038 -0.232693 108.562286
179 D(3,1,2,36) = -107.940910 0.000010 0.756831 -107.184079
180 D(3,2,1,33) = 108.333858 -0.000011 -1.156084 107.177773
181 D(3,2,1,34) = -108.649967 0.000038 1.039432 -107.610536
182 D(3,4,6,7) = 174.320960 0.000034 -5.746570 168.574390
183 D(3,4,6,9) = -3.984922 0.000027 -3.890706 -7.875627
184 D(4,3,1,33) = 146.287871 0.000003 -1.500024 144.787847
185 D(4,3,1,34) = 4.148825 -0.000013 -1.016548 3.132277
186 D(4,3,2,35) = -3.611397 0.000037 1.208919 -2.402478
187 D(4,3,2,36) = -145.305756 0.000006 0.179736 -145.126021
188 D(4,6,7,8) = -127.826191 -0.000021 1.822500 -126.003691
189 D(4,6,7,38) = -6.268882 -0.000004 0.954358 -5.314525
190 D(4,6,7,39) = 112.738193 -0.000010 1.199596 113.937789
191 D(4,6,9,10) = 175.351153 0.000028 -2.043526 173.307627
192 D(4,6,9,42) = -64.493969 0.000017 -1.098661 -65.592630
193 D(4,6,9,43) = 53.300922 0.000009 -1.511120 51.789801
194 D(5,4,3,37) = 154.048126 0.000028 -0.313798 153.734328
195 D(5,4,6,7) = -6.228835 0.000013 -3.928291 -10.157126
196 D(5,4,6,9) = 175.465284 0.000006 -2.072426 173.392857
197 D(6,4,3,37) = -26.506092 0.000008 1.505674 -25.000418
198 D(6,7,8,11) = -69.343078 0.000025 0.976181 -68.366897
199 D(6,7,8,40) = 50.196782 0.000041 1.220457 51.417238
200 D(6,7,8,41) = 170.055608 0.000032 0.581781 170.637389
201 D(6,9,10,11) = -27.715100 -0.000013 -1.749097 -29.464197
202 D(6,9,10,44) = 96.209923 -0.000014 -0.692532 95.517391
203 D(6,9,10,45) = -147.723053 -0.000052 -1.637114 -149.360167
204 D(7,6,9,10) = -3.019064 0.000022 -0.239104 -3.258167
205 D(7,6,9,42) = 117.135814 0.000011 0.705761 117.841575
206 D(7,6,9,43) = -125.069295 0.000004 0.293302 -124.775993
207 D(7,8,11,10) = 39.311985 -0.000009 -2.164100 37.147885
208 D(7,8,11,12) = -142.856094 0.000015 -3.614900 -146.470995
209 D(8,7,6,9) = 50.614925 -0.000017 0.038675 50.653600
210 D(8,11,10,9) = 7.577063 0.000024 3.327518 10.904580
211 D(8,11,10,44) = -115.898174 0.000020 1.826513 -114.071661
212 D(8,11,10,45) = 126.727453 0.000008 1.789504 128.516957
213 D(8,11,12,13) = -3.964974 0.000045 1.210774 -2.754200
214 D(8,11,12,14) = -179.518937 -0.000037 0.674953 -178.843984
215 D(9,6,7,38) = 172.172234 0.000000 -0.829468 171.342766
216 D(9,6,7,39) = -68.820690 -0.000006 -0.584230 -69.404920
217 D(9,10,11,12) = -170.296458 0.000015 5.056107 -165.240351
218 D(10,11,8,40) = -79.587246 -0.000025 -1.761334 -81.348580
219 D(10,11,8,41) = 161.022310 0.000004 -0.574097 160.448212
220 D(10,11,12,13) = 173.817013 0.000062 -0.437660 173.379353
221 D(10,11,12,14) = -1.736950 -0.000019 -0.973481 -2.710431
222 D(11,8,7,38) = 170.771507 0.000012 1.605426 172.376932
223 D(11,8,7,39) = 50.301596 0.000021 1.463119 51.764715
224 D(11,10,9,42) = -149.315333 -0.000017 -2.599538 -151.914871
225 D(11,10,9,43) = 94.787812 0.000013 -1.509477 93.278335
226 D(11,12,14,15) = 97.936339 0.000057 -4.941465 92.994875
227 D(11,12,14,16) = -88.829173 0.000077 -0.663488 -89.492661
228 D(12,11,8,40) = 98.244674 -0.000001 -3.212134 95.032541
229 D(12,11,8,41) = -21.145770 0.000028 -2.024897 -23.170667
230 D(12,11,10,44) = 66.228306 0.000011 3.555102 69.783408
231 D(12,11,10,45) = -51.146067 -0.000001 3.518093 -47.627974
232 D(12,14,15,20) = -175.266651 -0.000079 1.056563 -174.210088
233 D(12,14,15,46) = -3.560516 0.000009 2.594841 -0.965674
234 D(12,14,16,17) = 4.697208 -0.000004 -3.662333 1.034876
235 D(12,14,16,18) = 179.758109 0.000035 -1.703136 178.054974
236 D(13,12,14,15) = -77.736327 -0.000018 -5.462329 -83.198657
237 D(13,12,14,16) = 95.498161 0.000002 -1.184352 94.313808
238 D(14,15,20,19) = -8.679686 0.000077 2.436475 -6.243211
239 D(14,15,20,21) = 166.235160 0.000091 2.215206 168.450366
240 D(14,16,18,19) = 0.220679 0.000003 -1.296142 -1.075463
241 D(14,16,18,47) = -176.435229 -0.000039 -2.238347 -178.673576
242 D(15,14,16,17) = 178.055058 0.000014 0.467624 178.522682
243 D(15,14,16,18) = -6.884041 0.000053 2.426821 -4.457221
244 D(15,20,19,18) = 1.709901 -0.000014 -1.127126 0.582775
245 D(15,20,19,48) = -179.668809 0.000001 0.375956 -179.292852
246 D(15,20,21,22) = 33.142097 -0.000003 6.613628 39.755725
247 D(15,20,21,49) = 157.896455 0.000025 5.161122 163.057577
248 D(15,20,21,50) = -86.240262 -0.000022 3.651202 -82.589060
249 D(16,14,15,20) = 11.198420 -0.000094 -3.028007 8.170414
250 D(16,14,15,46) = -177.095444 -0.000006 -1.489729 -178.585173
251 D(16,18,19,20) = 2.494420 -0.000029 0.569442 3.063863
252 D(16,18,19,48) = -176.131944 -0.000044 -0.926486 -177.058430
253 D(17,16,18,19) = 175.326599 0.000040 0.688003 176.014602
254 D(17,16,18,47) = -1.329309 -0.000002 -0.254202 -1.583510
255 D(18,19,20,21) = -173.388766 -0.000037 -0.944114 -174.332880
256 D(19,20,15,46) = 179.757451 -0.000012 0.837171 180.594622
257 D(19,20,21,22) = -151.936695 0.000010 6.392676 -145.544019
258 D(19,20,21,49) = -27.182337 0.000038 4.940170 -22.242167
259 D(19,20,21,50) = 88.680946 -0.000009 3.430250 92.111196
260 D(20,19,18,47) = 179.130097 0.000011 1.480350 180.610447
261 D(20,21,22,23) = 119.199512 -0.000115 -2.696484 116.503028
262 D(20,21,22,32) = -66.690525 -0.000089 -0.496759 -67.187284
263 D(21,20,15,46) = -5.327704 0.000002 0.615902 -4.711802
264 D(21,20,19,48) = 5.232524 -0.000023 0.558969 5.791493
265 D(21,22,23,24) = -0.214608 -0.000026 0.397725 0.183117
266 D(21,22,23,28) = 176.729659 -0.000005 0.355569 177.085228
267 D(21,22,32,31) = 178.550012 0.000033 0.464685 179.014698
268 D(22,23,24,25) = 178.006239 0.000010 -1.010705 176.995534
269 D(22,23,24,51) = -0.253302 -0.000009 -1.653182 -1.906484
270 D(22,23,28,27) = -179.198128 -0.000001 1.458141 -177.739987
271 D(22,23,28,29) = 0.107208 -0.000003 0.912652 1.019861
272 D(22,32,31,29) = 9.350815 -0.000050 -2.038423 7.312392
273 D(22,32,31,55) = -172.552802 -0.000051 -2.488507 -175.041309
274 D(23,22,21,49) = -7.368634 -0.000008 1.012054 -6.356580
275 D(23,22,21,50) = -122.474422 -0.000008 0.834068 -121.640354
276 D(23,22,32,31) = -7.203258 0.000052 2.504964 -4.698295
277 D(23,24,25,26) = -1.013201 0.000008 0.866945 -0.146256
278 D(23,24,25,52) = 178.990758 0.000003 0.640103 179.630861
279 D(23,28,27,26) = 3.052607 -0.000031 -1.724991 1.327616
280 D(23,28,27,54) = -178.613106 -0.000010 -0.928588 -179.541694
281 D(23,28,29,30) = -179.296454 0.000005 -0.007783 -179.304237
282 D(23,28,29,31) = 1.322698 -0.000003 -0.452984 0.869714
283 D(24,23,22,32) = -174.008233 -0.000049 -1.980557 -175.988790
284 D(24,23,28,27) = -2.111492 0.000023 1.412299 -0.699192
285 D(24,23,28,29) = 177.193844 0.000022 0.866811 178.060655
286 D(24,25,26,27) = 1.978220 -0.000020 -1.197049 0.781171
287 D(24,25,26,53) = -177.881151 -0.000017 -0.982019 -178.863170
288 D(25,24,23,28) = 1.056443 -0.000009 -0.951779 0.104664
289 D(25,26,27,28) = -2.916534 0.000028 1.566481 -1.350054
290 D(25,26,27,54) = 178.754622 0.000009 0.780772 179.535394
291 D(26,25,24,51) = 177.255045 0.000029 1.516010 178.771055
292 D(26,27,28,29) = -176.252956 -0.000030 -1.176589 -177.429544
293 D(27,26,25,52) = -178.025696 -0.000015 -0.970961 -178.996657
294 D(27,28,29,30) = 0.030456 0.000003 -0.551915 -0.521459
295 D(27,28,29,31) = -179.350392 -0.000005 -0.997116 -180.347508
296 D(28,23,22,32) = 2.936034 -0.000028 -2.022713 0.913321
297 D(28,23,24,51) = -177.203098 -0.000028 -1.594256 -178.797355
298 D(28,27,26,53) = 176.943539 0.000025 1.351325 178.294864
299 D(28,29,31,32) = -6.085548 0.000028 0.941391 -5.144157
300 D(28,29,31,55) = 175.848630 0.000030 1.406773 177.255403
301 D(29,28,27,54) = 2.081331 -0.000008 -0.380186 1.701145
302 D(30,29,31,32) = 174.510281 0.000020 0.513095 175.023376
303 D(30,29,31,55) = -3.555541 0.000022 0.978477 -2.577064
304 D(32,22,21,49) = 166.741330 0.000018 3.211779 169.953108
305 D(32,22,21,50) = 51.635541 0.000018 3.033792 54.669333
306 D(33,1,2,35) = -142.871163 -0.000049 -1.388777 -144.259940
307 D(33,1,2,36) = 0.392947 -0.000000 -0.399253 -0.006306
308 D(33,1,3,37) = -0.316528 -0.000006 -0.796086 -1.112615
309 D(34,1,2,35) = 0.145012 -0.000001 0.806739 0.951751
310 D(34,1,2,36) = 143.409122 0.000048 1.796263 145.205385
311 D(34,1,3,37) = -142.455575 -0.000023 -0.312610 -142.768185
312 D(35,2,3,37) = 141.935114 0.000033 1.079650 143.014764
313 D(36,2,3,37) = 0.240755 0.000002 0.050466 0.291221
314 D(38,7,8,40) = -69.688634 0.000027 1.849702 -67.838932
315 D(38,7,8,41) = 50.170192 0.000019 1.211026 51.381218
316 D(39,7,8,40) = 169.841455 0.000037 1.707395 171.548851
317 D(39,7,8,41) = -70.299719 0.000028 1.068720 -69.230999
318 D(42,9,10,44) = -25.390310 -0.000019 -1.542973 -26.933284
319 D(42,9,10,45) = 90.676714 -0.000057 -2.487555 88.189159
320 D(43,9,10,44) = -141.287166 0.000012 -0.452912 -141.740078
321 D(43,9,10,45) = -25.220141 -0.000026 -1.397494 -26.617635
322 D(47,18,19,48) = 0.503733 -0.000004 -0.015579 0.488154
323 D(51,24,25,52) = -2.740995 0.000023 1.289168 -1.451828
324 D(52,25,26,53) = 2.114934 -0.000011 -0.755932 1.359002
325 D(53,26,27,54) = -1.385305 0.000006 0.565616 -0.819689
326 R(15,32) = 3.084339 -0.000274 0.014179 3.098518
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
4 -1464.31324678 -1.23e-02 2.59e-02 4.61e-03 o 1.15e-01 2.78e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6645114988 43.7320419496 29.9310632214
C 20.8625284039 44.3169801156 29.2753703344
C 20.7094972736 42.8193044442 29.3763682213
C 20.3669935922 42.0849519601 28.1032079362
O 19.3625790669 42.3116696904 27.4855543556
N 21.2647481643 41.1259131439 27.7164557377
C 20.9276587953 40.1921406729 26.6594073711
C 21.1447901654 38.8011219367 27.2263798065
C 22.5525488567 40.9364240248 28.3760098501
C 23.3622261900 39.7120098330 27.9142799303
N 22.5604641924 38.5811037314 27.4419949399
C 23.0493428602 37.3163040203 27.2653404831
O 22.3478713721 36.3927509101 26.9906087436
C 24.5235169322 37.0932157950 27.5192259150
C 24.9118731852 36.6750506751 28.7970166505
C 25.4814969578 37.2335520498 26.5468096806
F 25.1364183911 37.6014256282 25.3148780572
C 26.8270197610 37.0622175734 26.8143160545
C 27.1976677082 36.7629527169 28.1096770357
C 26.2488564688 36.5714824872 29.1186396729
C 26.7388008586 36.3734084455 30.5526451045
C 25.9338711839 35.4302115913 31.4370200672
C 26.5323928763 34.1967061009 31.9608788088
C 27.8579503267 33.8136846223 31.6914666718
C 28.3723003995 32.6749660284 32.2664708323
C 27.5955212047 31.8891310447 33.1216567719
C 26.2906164853 32.2413501955 33.3870763907
C 25.7680476062 33.4032727632 32.8152325313
C 24.3991302070 33.8130488790 33.1390061307
O 23.6609661604 33.2094504446 33.8722322851
N 24.0050635738 34.9584687403 32.5312861607
N 24.7578301340 35.7842398441 31.7607201937
H 19.5892364511 43.8001562971 31.0051947946
H 18.7158467459 43.7765773345 29.4274844192
H 20.7634481628 44.7902576852 28.3143566252
H 21.6065850775 44.7854875881 29.9033349667
H 21.3409498566 42.2945044701 30.0674777910
H 19.9015484855 40.3435359191 26.3627615433
H 21.5629445496 40.3522257613 25.7909963469
H 20.6092293588 38.7372821224 28.1724407160
H 20.7692438043 38.0247921321 26.5742355824
H 23.1769580959 41.8113079474 28.2151562589
H 22.4042814788 40.8417465341 29.4448641028
H 24.0771456342 40.0046106999 27.1531997016
H 23.9270144970 39.4059885628 28.7842061063
H 24.1623260970 36.5426212256 29.5520584113
H 27.5514497295 37.2009609606 26.0326377263
H 28.2460902697 36.6761584659 28.3330500866
H 27.7606934357 36.0273964785 30.5117731615
H 26.7663740295 37.3495767306 31.0265158491
H 28.4818797703 34.4089696067 31.0549023398
H 29.3847082061 32.3811487864 32.0538953175
H 28.0169692728 31.0120597642 33.5779159952
H 25.6742422594 31.6482700699 34.0347849331
H 23.0721298798 35.2582047992 32.6836642780
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.664511498807 43.732041949628 29.931063221407
C 20.862528403932 44.316980115620 29.275370334366
C 20.709497273643 42.819304444166 29.376368221320
C 20.366993592246 42.084951960074 28.103207936152
O 19.362579066871 42.311669690354 27.485554355566
N 21.264748164267 41.125913143911 27.716455737746
C 20.927658795323 40.192140672874 26.659407371149
C 21.144790165440 38.801121936731 27.226379806455
C 22.552548856746 40.936424024775 28.376009850124
C 23.362226190006 39.712009833012 27.914279930336
N 22.560464192352 38.581103731398 27.441994939933
C 23.049342860218 37.316304020261 27.265340483112
O 22.347871372051 36.392750910083 26.990608743639
C 24.523516932228 37.093215794960 27.519225915049
C 24.911873185208 36.675050675099 28.797016650524
C 25.481496957758 37.233552049777 26.546809680587
F 25.136418391126 37.601425628219 25.314878057203
C 26.827019760957 37.062217573414 26.814316054503
C 27.197667708227 36.762952716907 28.109677035695
C 26.248856468800 36.571482487216 29.118639672885
C 26.738800858579 36.373408445549 30.552645104514
C 25.933871183906 35.430211591347 31.437020067164
C 26.532392876303 34.196706100903 31.960878808777
C 27.857950326674 33.813684622291 31.691466671839
C 28.372300399520 32.674966028366 32.266470832279
C 27.595521204709 31.889131044696 33.121656771916
C 26.290616485313 32.241350195492 33.387076390712
C 25.768047606177 33.403272763241 32.815232531331
C 24.399130206983 33.813048879015 33.139006130745
O 23.660966160425 33.209450444576 33.872232285137
N 24.005063573834 34.958468740325 32.531286160667
N 24.757830133974 35.784239844117 31.760720193740
H 19.589236451061 43.800156297081 31.005194794596
H 18.715846745856 43.776577334458 29.427484419207
H 20.763448162794 44.790257685163 28.314356625157
H 21.606585077520 44.785487588096 29.903334966730
H 21.340949856555 42.294504470115 30.067477791013
H 19.901548485452 40.343535919133 26.362761543322
H 21.562944549584 40.352225761318 25.790996346880
H 20.609229358752 38.737282122412 28.172440716018
H 20.769243804265 38.024792132111 26.574235582420
H 23.176958095850 41.811307947417 28.215156258914
H 22.404281478825 40.841746534133 29.444864102833
H 24.077145634153 40.004610699857 27.153199701553
H 23.927014497006 39.405988562769 28.784206106346
H 24.162326096992 36.542621225563 29.552058411264
H 27.551449729474 37.200960960555 26.032637726263
H 28.246090269653 36.676158465900 28.333050086644
H 27.760693435686 36.027396478469 30.511773161541
H 26.766374029463 37.349576730646 31.026515849076
H 28.481879770310 34.408969606663 31.054902339794
H 29.384708206108 32.381148786431 32.053895317525
H 28.016969272806 31.012059764225 33.577915995208
H 25.674242259406 31.648270069906 34.034784933114
H 23.072129879827 35.258204799182 32.683664278009
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 16:55:40 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.664511498807 43.732041949628 29.931063221407 12.000000000000
C 20.862528403932 44.316980115620 29.275370334366 12.000000000000
C 20.709497273643 42.819304444166 29.376368221320 12.000000000000
C 20.366993592246 42.084951960074 28.103207936152 12.000000000000
O 19.362579066871 42.311669690354 27.485554355566 15.994914619560
N 21.264748164267 41.125913143911 27.716455737746 14.003074004780
C 20.927658795323 40.192140672874 26.659407371149 12.000000000000
C 21.144790165440 38.801121936731 27.226379806455 12.000000000000
C 22.552548856746 40.936424024775 28.376009850124 12.000000000000
C 23.362226190006 39.712009833012 27.914279930336 12.000000000000
N 22.560464192352 38.581103731398 27.441994939933 14.003074004780
C 23.049342860218 37.316304020261 27.265340483112 12.000000000000
O 22.347871372051 36.392750910083 26.990608743639 15.994914619560
C 24.523516932228 37.093215794960 27.519225915049 12.000000000000
C 24.911873185208 36.675050675099 28.797016650524 12.000000000000
C 25.481496957758 37.233552049777 26.546809680587 12.000000000000
F 25.136418391126 37.601425628219 25.314878057203 18.998403224000
C 26.827019760957 37.062217573414 26.814316054503 12.000000000000
C 27.197667708227 36.762952716907 28.109677035695 12.000000000000
C 26.248856468800 36.571482487216 29.118639672885 12.000000000000
C 26.738800858579 36.373408445549 30.552645104514 12.000000000000
C 25.933871183906 35.430211591347 31.437020067164 12.000000000000
C 26.532392876303 34.196706100903 31.960878808777 12.000000000000
C 27.857950326674 33.813684622291 31.691466671839 12.000000000000
C 28.372300399520 32.674966028366 32.266470832279 12.000000000000
C 27.595521204709 31.889131044696 33.121656771916 12.000000000000
C 26.290616485313 32.241350195492 33.387076390712 12.000000000000
C 25.768047606177 33.403272763241 32.815232531331 12.000000000000
C 24.399130206983 33.813048879015 33.139006130745 12.000000000000
O 23.660966160425 33.209450444576 33.872232285137 15.994914619560
N 24.005063573834 34.958468740325 32.531286160667 14.003074004780
N 24.757830133974 35.784239844117 31.760720193740 14.003074004780
H 19.589236451061 43.800156297081 31.005194794596 1.007825032070
H 18.715846745856 43.776577334458 29.427484419207 1.007825032070
H 20.763448162794 44.790257685163 28.314356625157 1.007825032070
H 21.606585077520 44.785487588096 29.903334966730 1.007825032070
H 21.340949856555 42.294504470115 30.067477791013 1.007825032070
H 19.901548485452 40.343535919133 26.362761543322 1.007825032070
H 21.562944549584 40.352225761318 25.790996346880 1.007825032070
H 20.609229358752 38.737282122412 28.172440716018 1.007825032070
H 20.769243804265 38.024792132111 26.574235582420 1.007825032070
H 23.176958095850 41.811307947417 28.215156258914 1.007825032070
H 22.404281478825 40.841746534133 29.444864102833 1.007825032070
H 24.077145634153 40.004610699857 27.153199701553 1.007825032070
H 23.927014497006 39.405988562769 28.784206106346 1.007825032070
H 24.162326096992 36.542621225563 29.552058411264 1.007825032070
H 27.551449729474 37.200960960555 26.032637726263 1.007825032070
H 28.246090269653 36.676158465900 28.333050086644 1.007825032070
H 27.760693435686 36.027396478469 30.511773161541 1.007825032070
H 26.766374029463 37.349576730646 31.026515849076 1.007825032070
H 28.481879770310 34.408969606663 31.054902339794 1.007825032070
H 29.384708206108 32.381148786431 32.053895317525 1.007825032070
H 28.016969272806 31.012059764225 33.577915995208 1.007825032070
H 25.674242259406 31.648270069906 34.034784933114 1.007825032070
H 23.072129879827 35.258204799182 32.683664278009 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00170 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 50.99350 B = 0.40857 C = 0.40635 [MHz]
Nuclear repulsion = 3020.369420522556993
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2438315226E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1463.81594571995583 -1.46382e+03 4.49803e-03
@DF-RHF iter 1: -1464.21434995405752 -3.98404e-01 8.16157e-04
@DF-RHF iter 2: -1464.29998944296267 -8.56395e-02 4.04176e-04 DIIS
@DF-RHF iter 3: -1464.31678164279310 -1.67922e-02 1.55831e-04 DIIS
@DF-RHF iter 4: -1464.32020349283607 -3.42185e-03 4.94817e-05 DIIS
@DF-RHF iter 5: -1464.32059625085958 -3.92758e-04 1.43308e-05 DIIS
@DF-RHF iter 6: -1464.32066645738405 -7.02065e-05 6.82537e-06 DIIS
@DF-RHF iter 7: -1464.32068308909083 -1.66317e-05 2.57037e-06 DIIS
@DF-RHF iter 8: -1464.32068587155641 -2.78247e-06 1.12014e-06 DIIS
@DF-RHF iter 9: -1464.32068630067283 -4.29116e-07 4.70845e-07 DIIS
@DF-RHF iter 10: -1464.32068636572376 -6.50509e-08 1.57048e-07 DIIS
@DF-RHF iter 11: -1464.32068637274870 -7.02494e-09 6.22629e-08 DIIS
@DF-RHF iter 12: -1464.32068637365592 -9.07221e-10 1.98733e-08 DIIS
@DF-RHF iter 13: -1464.32068637378256 -1.26647e-10 7.32227e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.316189 2A -20.518156 3A -20.517503
4A -20.507829 5A -15.634046 6A -15.626803
7A -15.586912 8A -15.580593 9A -11.360603
10A -11.357223 11A -11.346081 12A -11.340467
13A -11.307610 14A -11.286440 15A -11.285816
16A -11.281684 17A -11.267072 18A -11.266641
19A -11.265066 20A -11.265000 21A -11.264339
22A -11.262455 23A -11.261192 24A -11.259823
25A -11.259809 26A -11.259525 27A -11.258272
28A -11.255753 29A -11.255545 30A -11.243900
31A -11.239401 32A -11.230238 33A -1.644536
34A -1.417189 35A -1.407196 36A -1.392704
37A -1.355582 38A -1.280018 39A -1.233340
40A -1.199571 41A -1.190885 42A -1.163222
43A -1.159330 44A -1.078977 45A -1.073331
46A -1.063787 47A -1.056464 48A -1.056025
49A -1.005585 50A -0.981523 51A -0.924537
52A -0.917127 53A -0.896675 54A -0.894919
55A -0.881163 56A -0.857867 57A -0.835895
58A -0.832903 59A -0.822267 60A -0.785326
61A -0.782279 62A -0.766974 63A -0.760657
64A -0.733622 65A -0.726606 66A -0.719246
67A -0.710410 68A -0.709550 69A -0.701716
70A -0.694951 71A -0.680011 72A -0.671089
73A -0.660003 74A -0.652629 75A -0.646341
76A -0.643789 77A -0.640729 78A -0.637503
79A -0.633794 80A -0.628935 81A -0.624089
82A -0.619528 83A -0.616730 84A -0.601592
85A -0.600097 86A -0.576272 87A -0.569747
88A -0.562011 89A -0.559220 90A -0.554586
91A -0.543642 92A -0.540463 93A -0.536700
94A -0.531955 95A -0.530273 96A -0.527272
97A -0.522606 98A -0.518952 99A -0.514100
100A -0.512874 101A -0.510762 102A -0.481515
103A -0.443441 104A -0.432851 105A -0.429823
106A -0.424489 107A -0.414012 108A -0.400776
109A -0.382403 110A -0.367809 111A -0.364006
112A -0.361523 113A -0.346488 114A -0.338068
Virtual:
115A 0.065487 116A 0.082082 117A 0.100330
118A 0.118432 119A 0.129659 120A 0.133029
121A 0.152648 122A 0.154955 123A 0.158805
124A 0.168656 125A 0.170316 126A 0.175436
127A 0.183801 128A 0.186664 129A 0.190229
130A 0.194601 131A 0.197491 132A 0.206286
133A 0.214002 134A 0.217440 135A 0.220856
136A 0.223380 137A 0.229757 138A 0.235835
139A 0.246653 140A 0.249304 141A 0.264411
142A 0.266537 143A 0.270953 144A 0.285588
145A 0.290164 146A 0.302137 147A 0.305938
148A 0.317860 149A 0.329454 150A 0.340636
151A 0.345967 152A 0.349657 153A 0.357520
154A 0.360617 155A 0.370699 156A 0.376986
157A 0.385288 158A 0.386836 159A 0.391162
160A 0.402551 161A 0.408124 162A 0.412850
163A 0.417518 164A 0.421517 165A 0.428632
166A 0.428764 167A 0.439022 168A 0.447368
169A 0.449125 170A 0.455661 171A 0.459052
172A 0.468971 173A 0.482103 174A 0.486059
175A 0.491894 176A 0.496716 177A 0.504854
178A 0.508882 179A 0.520632 180A 0.533698
181A 0.537755 182A 0.540964 183A 0.546653
184A 0.551303 185A 0.553110 186A 0.557188
187A 0.559755 188A 0.569235 189A 0.573246
190A 0.575101 191A 0.579971 192A 0.582479
193A 0.585995 194A 0.595007 195A 0.596446
196A 0.597306 197A 0.602534 198A 0.609465
199A 0.613788 200A 0.621446 201A 0.623172
202A 0.625335 203A 0.628159 204A 0.629334
205A 0.635719 206A 0.638155 207A 0.648125
208A 0.652561 209A 0.656707 210A 0.665879
211A 0.673144 212A 0.677165 213A 0.681167
214A 0.694141 215A 0.698067 216A 0.703646
217A 0.704100 218A 0.709813 219A 0.720949
220A 0.723511 221A 0.726535 222A 0.732026
223A 0.736008 224A 0.739476 225A 0.745282
226A 0.749394 227A 0.755106 228A 0.759454
229A 0.760418 230A 0.770354 231A 0.773039
232A 0.776973 233A 0.778840 234A 0.789100
235A 0.795830 236A 0.797259 237A 0.801802
238A 0.802620 239A 0.806622 240A 0.809346
241A 0.811671 242A 0.816485 243A 0.819266
244A 0.820454 245A 0.823808 246A 0.831130
247A 0.833889 248A 0.837541 249A 0.839889
250A 0.849256 251A 0.854969 252A 0.861136
253A 0.861552 254A 0.863854 255A 0.868086
256A 0.877121 257A 0.879291 258A 0.888142
259A 0.893182 260A 0.895550 261A 0.897993
262A 0.906554 263A 0.911571 264A 0.916029
265A 0.920230 266A 0.923173 267A 0.936997
268A 0.940032 269A 0.945082 270A 0.949422
271A 0.953247 272A 0.961319 273A 0.967990
274A 0.987313 275A 0.995093 276A 0.997796
277A 1.010051 278A 1.024830 279A 1.035439
280A 1.040243 281A 1.041022 282A 1.045497
283A 1.056999 284A 1.062945 285A 1.066757
286A 1.081275 287A 1.083953 288A 1.088001
289A 1.090593 290A 1.098871 291A 1.110298
292A 1.117370 293A 1.126750 294A 1.142666
295A 1.145137 296A 1.151918 297A 1.156016
298A 1.163784 299A 1.183840 300A 1.191257
301A 1.192444 302A 1.196942 303A 1.206299
304A 1.216250 305A 1.222618 306A 1.226637
307A 1.241226 308A 1.249548 309A 1.254999
310A 1.266705 311A 1.268292 312A 1.280287
313A 1.284957 314A 1.290523 315A 1.298245
316A 1.302235 317A 1.313361 318A 1.328109
319A 1.332850 320A 1.351205 321A 1.361963
322A 1.371064 323A 1.392800 324A 1.399068
325A 1.401131 326A 1.412077 327A 1.423490
328A 1.432687 329A 1.437573 330A 1.446678
331A 1.452531 332A 1.455671 333A 1.459579
334A 1.461579 335A 1.483101 336A 1.500234
337A 1.512547 338A 1.526398 339A 1.534311
340A 1.540346 341A 1.550832 342A 1.564871
343A 1.577436 344A 1.580164 345A 1.584380
346A 1.597025 347A 1.612316 348A 1.617617
349A 1.636356 350A 1.655980 351A 1.669258
352A 1.674034 353A 1.690481 354A 1.698593
355A 1.703786 356A 1.706833 357A 1.720982
358A 1.727016 359A 1.732569 360A 1.737596
361A 1.747452 362A 1.756489 363A 1.758574
364A 1.770249 365A 1.780572 366A 1.786221
367A 1.797483 368A 1.805986 369A 1.822264
370A 1.831342 371A 1.839578 372A 1.844488
373A 1.850110 374A 1.858381 375A 1.862569
376A 1.869631 377A 1.871099 378A 1.887011
379A 1.894955 380A 1.912463 381A 1.926856
382A 1.932363 383A 1.934757 384A 1.942991
385A 1.947135 386A 1.960791 387A 1.969444
388A 1.982597 389A 1.985816 390A 1.991972
391A 1.999633 392A 2.003785 393A 2.010640
394A 2.015258 395A 2.027214 396A 2.035396
397A 2.041441 398A 2.064994 399A 2.070950
400A 2.077082 401A 2.091651 402A 2.095458
403A 2.098392 404A 2.112265 405A 2.115890
406A 2.124601 407A 2.129766 408A 2.142444
409A 2.151576 410A 2.164987 411A 2.169084
412A 2.184997 413A 2.188062 414A 2.192827
415A 2.198815 416A 2.207251 417A 2.211094
418A 2.215115 419A 2.224527 420A 2.226729
421A 2.237123 422A 2.251313 423A 2.258038
424A 2.268001 425A 2.283539 426A 2.286539
427A 2.302368 428A 2.320536 429A 2.323517
430A 2.334199 431A 2.345286 432A 2.379178
433A 2.407622 434A 2.420706 435A 2.427629
436A 2.455468 437A 2.481046 438A 2.483704
439A 2.499078 440A 2.512040 441A 2.545883
442A 2.550032 443A 2.561567 444A 2.576441
445A 2.582659 446A 2.587393 447A 2.594181
448A 2.604944 449A 2.613467 450A 2.618176
451A 2.625915 452A 2.635731 453A 2.643182
454A 2.647292 455A 2.660050 456A 2.664991
457A 2.674325 458A 2.678840 459A 2.708359
460A 2.717643 461A 2.726117 462A 2.733182
463A 2.741318 464A 2.750846 465A 2.756837
466A 2.790965 467A 2.797237 468A 2.827320
469A 2.833871 470A 2.852057 471A 2.865197
472A 2.881432 473A 2.905233 474A 2.912255
475A 2.916494 476A 2.925163 477A 2.938222
478A 2.942520 479A 2.946210 480A 2.953156
481A 2.966815 482A 2.973211 483A 3.009760
484A 3.014625 485A 3.016191 486A 3.027164
487A 3.039831 488A 3.054263 489A 3.082939
490A 3.093092 491A 3.101988 492A 3.111065
493A 3.119499 494A 3.125523 495A 3.154010
496A 3.171135 497A 3.187288 498A 3.187785
499A 3.203490 500A 3.208323 501A 3.226639
502A 3.248384 503A 3.253110 504A 3.257622
505A 3.268799 506A 3.271890 507A 3.274636
508A 3.300003 509A 3.322246 510A 3.338645
511A 3.344080 512A 3.347688 513A 3.350482
514A 3.353282 515A 3.380059 516A 3.411582
517A 3.429593 518A 3.439050 519A 3.443757
520A 3.465277 521A 3.477898 522A 3.491121
523A 3.508255 524A 3.529612 525A 3.532518
526A 3.583300 527A 3.584541 528A 3.587934
529A 3.618831 530A 3.627288 531A 3.637854
532A 3.668684 533A 3.680224 534A 3.689791
535A 3.692542 536A 3.703605 537A 3.710082
538A 3.712715 539A 3.717726 540A 3.727687
541A 3.730046 542A 3.747601 543A 3.756570
544A 3.764825 545A 3.765926 546A 3.770880
547A 3.784066 548A 3.807307 549A 3.833969
550A 3.838115 551A 3.844802 552A 3.855453
553A 3.877819 554A 3.896172 555A 3.916510
556A 3.921485 557A 3.931847 558A 3.946359
559A 3.985239 560A 3.988409 561A 4.027241
562A 4.039153 563A 4.058734 564A 4.077661
565A 4.087445 566A 4.097292 567A 4.148014
568A 4.160137 569A 4.174786 570A 4.218663
571A 4.227460 572A 4.243865 573A 4.250126
574A 4.262769 575A 4.304224 576A 4.312992
577A 4.356591 578A 4.371764 579A 4.377221
580A 4.410612 581A 4.412456 582A 4.415037
583A 4.449127 584A 4.470622 585A 4.520086
586A 4.566919 587A 4.591064 588A 4.620040
589A 4.646123 590A 4.714989 591A 4.761571
592A 4.959019 593A 5.041211 594A 5.212015
595A 5.218699 596A 5.222174 597A 5.229345
598A 5.313739 599A 5.384766 600A 5.496303
601A 5.503764 602A 5.518799 603A 5.522297
604A 5.642574 605A 5.656006 606A 5.676059
607A 6.011796 608A 6.235952 609A 6.260031
610A 6.294475 611A 6.747186 612A 6.916226
613A 7.214235 614A 24.397246 615A 24.426849
616A 24.588782 617A 24.678233 618A 24.767958
619A 24.785559 620A 24.863589 621A 24.872759
622A 24.955303 623A 24.960926 624A 24.961793
625A 24.973317 626A 24.979370 627A 25.003186
628A 25.024353 629A 25.033544 630A 25.037301
631A 25.086026 632A 25.192868 633A 25.214562
634A 25.224966 635A 25.245879 636A 25.306436
637A 25.325974 638A 36.904642 639A 36.969546
640A 36.982292 641A 37.034253 642A 51.737883
643A 51.739335 644A 51.742067 645A 68.762814
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.32068637378256
=> Energetics <=
Nuclear Repulsion Energy = 3020.3694205225569931
One-Electron Energy = -8005.3053175404147623
Two-Electron Energy = 3520.6152106440758871
Total Energy = -1464.3206863737823369
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10334.5193 Y: 16148.1235 Z: 12693.8168
Electronic Dipole Moment: (a.u.)
X: -10331.0048 Y: -16147.2933 Z: -12692.7713
Dipole Moment: (a.u.)
X: 3.5145 Y: 0.8302 Z: 1.0456 Total: 3.7595
Dipole Moment: (Debye)
X: 8.9329 Y: 2.1101 Z: 2.6576 Total: 9.5558
*** tstop() called on rescomp1066 at Sun Aug 6 17:02:52 2017
Module time:
user time = 1028.69 seconds = 17.14 minutes
system time = 13.08 seconds = 0.22 minutes
total time = 432 seconds = 7.20 minutes
Total time:
user time = 8876.86 seconds = 147.95 minutes
system time = 91.12 seconds = 1.52 minutes
total time = 4010 seconds = 66.83 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:02:52 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.664511498807 43.732041949628 29.931063221407 12.000000000000
C 20.862528403932 44.316980115620 29.275370334366 12.000000000000
C 20.709497273643 42.819304444166 29.376368221320 12.000000000000
C 20.366993592246 42.084951960074 28.103207936152 12.000000000000
O 19.362579066871 42.311669690354 27.485554355566 15.994914619560
N 21.264748164267 41.125913143911 27.716455737746 14.003074004780
C 20.927658795323 40.192140672874 26.659407371149 12.000000000000
C 21.144790165440 38.801121936731 27.226379806455 12.000000000000
C 22.552548856746 40.936424024775 28.376009850124 12.000000000000
C 23.362226190006 39.712009833012 27.914279930336 12.000000000000
N 22.560464192352 38.581103731398 27.441994939933 14.003074004780
C 23.049342860218 37.316304020261 27.265340483112 12.000000000000
O 22.347871372051 36.392750910083 26.990608743639 15.994914619560
C 24.523516932228 37.093215794960 27.519225915049 12.000000000000
C 24.911873185208 36.675050675099 28.797016650524 12.000000000000
C 25.481496957758 37.233552049777 26.546809680587 12.000000000000
F 25.136418391126 37.601425628219 25.314878057203 18.998403224000
C 26.827019760957 37.062217573414 26.814316054503 12.000000000000
C 27.197667708227 36.762952716907 28.109677035695 12.000000000000
C 26.248856468800 36.571482487216 29.118639672885 12.000000000000
C 26.738800858579 36.373408445549 30.552645104514 12.000000000000
C 25.933871183906 35.430211591347 31.437020067164 12.000000000000
C 26.532392876303 34.196706100903 31.960878808777 12.000000000000
C 27.857950326674 33.813684622291 31.691466671839 12.000000000000
C 28.372300399520 32.674966028366 32.266470832279 12.000000000000
C 27.595521204709 31.889131044696 33.121656771916 12.000000000000
C 26.290616485313 32.241350195492 33.387076390712 12.000000000000
C 25.768047606177 33.403272763241 32.815232531331 12.000000000000
C 24.399130206983 33.813048879015 33.139006130745 12.000000000000
O 23.660966160425 33.209450444576 33.872232285137 15.994914619560
N 24.005063573834 34.958468740325 32.531286160667 14.003074004780
N 24.757830133974 35.784239844117 31.760720193740 14.003074004780
H 19.589236451061 43.800156297081 31.005194794596 1.007825032070
H 18.715846745856 43.776577334458 29.427484419207 1.007825032070
H 20.763448162794 44.790257685163 28.314356625157 1.007825032070
H 21.606585077520 44.785487588096 29.903334966730 1.007825032070
H 21.340949856555 42.294504470115 30.067477791013 1.007825032070
H 19.901548485452 40.343535919133 26.362761543322 1.007825032070
H 21.562944549584 40.352225761318 25.790996346880 1.007825032070
H 20.609229358752 38.737282122412 28.172440716018 1.007825032070
H 20.769243804265 38.024792132111 26.574235582420 1.007825032070
H 23.176958095850 41.811307947417 28.215156258914 1.007825032070
H 22.404281478825 40.841746534133 29.444864102833 1.007825032070
H 24.077145634153 40.004610699857 27.153199701553 1.007825032070
H 23.927014497006 39.405988562769 28.784206106346 1.007825032070
H 24.162326096992 36.542621225563 29.552058411264 1.007825032070
H 27.551449729474 37.200960960555 26.032637726263 1.007825032070
H 28.246090269653 36.676158465900 28.333050086644 1.007825032070
H 27.760693435686 36.027396478469 30.511773161541 1.007825032070
H 26.766374029463 37.349576730646 31.026515849076 1.007825032070
H 28.481879770310 34.408969606663 31.054902339794 1.007825032070
H 29.384708206108 32.381148786431 32.053895317525 1.007825032070
H 28.016969272806 31.012059764225 33.577915995208 1.007825032070
H 25.674242259406 31.648270069906 34.034784933114 1.007825032070
H 23.072129879827 35.258204799182 32.683664278009 1.007825032070
Nuclear repulsion = 3020.369420522556993
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.006746365779 -0.002843321770 -0.006417986529
2 -0.005267474137 -0.008859835653 -0.004632212155
3 0.003929219301 0.003504178678 0.010467331213
4 -0.004020302892 0.006405156541 -0.001883132525
5 -0.006790535030 -0.000091121801 -0.003194298561
6 0.002095996140 -0.007833524868 -0.000108942483
7 -0.002134654672 0.002333184674 -0.001847726030
8 0.007572503673 0.002742109567 0.004353681077
9 0.004553672982 -0.001141955827 -0.003085532630
10 -0.003119143860 0.005868649680 0.003594240403
11 -0.007199292065 0.004927213043 -0.001435517696
12 0.002635442592 -0.006011953823 -0.004678843230
13 0.001088453668 0.002311585416 0.003071338989
14 0.003834982911 0.004170968332 -0.005087728672
15 -0.000288796211 -0.014361712965 0.008550639776
16 -0.004519468240 -0.005141283376 0.003758497565
17 0.003020685412 0.000656793824 -0.003925721075
18 0.004792701466 -0.000442848792 -0.005211989102
19 0.001187246027 0.002363857292 0.000223468076
20 -0.007528017446 0.004527759704 -0.002480316002
21 0.003447329065 0.000971362063 0.001501168199
22 0.004012879176 -0.005095805402 -0.003420712672
23 -0.007026884886 0.002914230516 -0.000793684505
24 0.005230797267 0.002220189144 -0.002880398991
25 0.001056573255 0.001745417523 -0.000968052092
26 0.002779654371 -0.000890122638 0.000962902655
27 -0.005013615392 -0.003227858569 0.002212327786
28 -0.005781960629 0.001127175622 0.001275121829
29 0.013309618939 0.007171984191 -0.008231688772
30 -0.005674657895 -0.003456840458 0.006194037579
31 -0.008806915121 -0.007674518752 0.005400175841
32 0.000501968065 0.008707621509 0.002569901001
33 -0.002043105436 0.000350829480 0.002088388103
34 -0.003281805031 0.001019560862 0.002171427666
35 0.002407347779 0.003833602820 0.000571843559
36 0.001663747804 0.002871719317 0.001461516315
37 0.002239721008 -0.005517663411 -0.000574577761
38 -0.001503545442 -0.000826965751 -0.002202704587
39 0.002008810904 0.000567687147 0.000635076756
40 0.001545896393 0.002740286482 0.002360717753
41 -0.001700646488 -0.002764314044 -0.000714443868
42 -0.000337074994 0.001695412699 -0.002523042224
43 -0.000509961557 0.001622655538 0.002667325872
44 0.001984363441 -0.000243414225 0.000940191815
45 -0.003827131173 -0.000382881174 0.002578751188
46 -0.000323862482 0.000355464478 0.000907451806
47 0.001005108913 0.000612074076 -0.000397913242
48 -0.000024003554 0.000371555954 -0.001174979594
49 0.002110643544 -0.004725931234 0.000170376999
50 0.000717218333 0.001411225765 -0.001883968850
51 -0.000093971960 0.003622116462 -0.000353585445
52 -0.000097876687 -0.000934710902 -0.000485938084
53 -0.000140510027 0.000361414420 0.001169249396
54 0.000671782276 -0.001567322261 0.000108239852
55 -0.001095516931 -0.002069134599 -0.001369751481
*** tstop() called on rescomp1066 at Sun Aug 6 17:09:42 2017
Module time:
user time = 806.18 seconds = 13.44 minutes
system time = 4.97 seconds = 0.08 minutes
total time = 410 seconds = 6.83 minutes
Total time:
user time = 9683.04 seconds = 161.38 minutes
system time = 96.09 seconds = 1.60 minutes
total time = 4420 seconds = 73.67 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1605412697 82.6415825167 56.5615123545
C 39.4244651230 83.7469554551 55.3224323708
C 39.1352781969 80.9167586001 55.5132907171
C 38.4880400396 79.5290335202 53.1073664549
O 36.5899716627 79.9574679399 51.9401703426
N 40.1845503152 77.7167128068 52.3765107186
C 39.5475437256 75.9521385661 50.3789787965
C 39.9578625500 73.3234941091 51.4504014241
C 42.6181409378 77.3586302665 53.6228873608
C 44.1482093536 75.0448227709 52.7503442650
N 42.6330987543 72.9077199568 51.8578549765
C 43.5569455488 70.5175948898 51.5240264330
O 42.2313565461 68.7723324424 51.0048586853
C 46.3427308171 70.0960192405 52.0038003685
C 47.0766177772 69.3058016856 54.4184749136
C 48.1530507061 70.3612163286 50.1661999981
F 47.5009467209 71.0563966434 47.8381866155
C 50.6957203097 70.0374410912 50.6717137836
C 51.3961434218 69.4719124712 53.1195912813
C 49.6031500275 69.1100861745 55.0262543439
C 50.5290107445 68.7357804817 57.7361318828
C 49.0079141031 66.9533967378 59.4073583610
C 50.1389561863 64.6224091775 60.3973079149
C 52.6438967409 63.8986034799 59.8881927592
C 53.6158775151 61.7467371950 60.9747931477
C 52.1479775711 60.2617242902 62.5908603664
C 49.6820650220 60.9273220239 63.0924307562
C 48.6945529548 63.1230374646 62.0118024712
C 46.1076739718 63.8974020992 62.6236459031
O 44.7127460827 62.7567663639 64.0092425284
N 45.3629959571 66.0619319443 61.4752215942
N 46.7855185977 67.6224131789 60.0190629494
H 37.0182920448 82.7702999791 58.5913268586
H 35.3678246947 82.7257421972 55.6098863321
H 39.2372306020 84.6413204463 53.5063796504
H 40.8305284634 84.6323062693 56.5091135471
H 40.3285506445 79.9250303746 56.8192985316
H 37.6084762578 76.2382341194 49.8183994234
H 40.7480598173 76.2546555413 48.7379197899
H 38.9457992979 73.2028543437 53.2381974482
H 39.2481827772 71.8564433896 50.2180274416
H 43.7981033945 79.0119212784 53.3189181259
H 42.3379561991 77.1797157382 55.6427291744
H 45.4992113102 75.5977582754 51.3121110675
H 45.2155045769 74.4665263793 54.3942664935
H 45.6601790568 69.0555462941 55.8452970603
H 52.0646945527 70.2996280956 49.1945558193
H 53.3773749344 69.3078951069 53.5417051731
H 52.4601078524 68.0819126252 57.6588951040
H 50.5811164861 70.5804712001 58.6316178124
H 53.8229525157 65.0235290714 58.6852605057
H 55.5290510043 61.1915030746 60.5730836423
H 52.9443989991 58.6042997711 63.4530653440
H 48.5172865396 59.8065630117 64.3164225152
H 43.6000067752 66.6283510076 61.7631745046
0.0067463658 -0.0028433218 -0.0064179865
-0.0052674741 -0.0088598357 -0.0046322122
0.0039292193 0.0035041787 0.0104673312
-0.0040203029 0.0064051565 -0.0018831325
-0.0067905350 -0.0000911218 -0.0031942986
0.0020959961 -0.0078335249 -0.0001089425
-0.0021346547 0.0023331847 -0.0018477260
0.0075725037 0.0027421096 0.0043536811
0.0045536730 -0.0011419558 -0.0030855326
-0.0031191439 0.0058686497 0.0035942404
-0.0071992921 0.0049272130 -0.0014355177
0.0026354426 -0.0060119538 -0.0046788432
0.0010884537 0.0023115854 0.0030713390
0.0038349829 0.0041709683 -0.0050877287
-0.0002887962 -0.0143617130 0.0085506398
-0.0045194682 -0.0051412834 0.0037584976
0.0030206854 0.0006567938 -0.0039257211
0.0047927015 -0.0004428488 -0.0052119891
0.0011872460 0.0023638573 0.0002234681
-0.0075280174 0.0045277597 -0.0024803160
0.0034473291 0.0009713621 0.0015011682
0.0040128792 -0.0050958054 -0.0034207127
-0.0070268849 0.0029142305 -0.0007936845
0.0052307973 0.0022201891 -0.0028803990
0.0010565733 0.0017454175 -0.0009680521
0.0027796544 -0.0008901226 0.0009629027
-0.0050136154 -0.0032278586 0.0022123278
-0.0057819606 0.0011271756 0.0012751218
0.0133096189 0.0071719842 -0.0082316888
-0.0056746579 -0.0034568405 0.0061940376
-0.0088069151 -0.0076745188 0.0054001758
0.0005019681 0.0087076215 0.0025699010
-0.0020431054 0.0003508295 0.0020883881
-0.0032818050 0.0010195609 0.0021714277
0.0024073478 0.0038336028 0.0005718436
0.0016637478 0.0028717193 0.0014615163
0.0022397210 -0.0055176634 -0.0005745778
-0.0015035454 -0.0008269658 -0.0022027046
0.0020088109 0.0005676871 0.0006350768
0.0015458964 0.0027402865 0.0023607178
-0.0017006465 -0.0027643140 -0.0007144439
-0.0003370750 0.0016954127 -0.0025230422
-0.0005099616 0.0016226555 0.0026673259
0.0019843634 -0.0002434142 0.0009401918
-0.0038271312 -0.0003828812 0.0025787512
-0.0003238625 0.0003554645 0.0009074518
0.0010051089 0.0006120741 -0.0003979132
-0.0000240036 0.0003715560 -0.0011749796
0.0021106435 -0.0047259312 0.0001703770
0.0007172183 0.0014112258 -0.0018839688
-0.0000939720 0.0036221165 -0.0003535854
-0.0000978767 -0.0009347109 -0.0004859381
-0.0001405100 0.0003614144 0.0011692494
0.0006717823 -0.0015673223 0.0001082399
-0.0010955169 -0.0020691346 -0.0013697515
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.807583 1.485709
R(1,3) = 2.823716 1.494246
R(1,33) = 2.038860 1.078918
R(1,34) = 2.031381 1.074960
R(2,3) = 2.851328 1.508858
R(2,35) = 2.032976 1.075805
R(2,36) = 2.041831 1.080490
R(3,4) = 2.851871 1.509145
R(3,37) = 2.028073 1.073210
R(4,5) = 2.269045 1.200727
R(4,6) = 2.587818 1.369414
R(6,7) = 2.740371 1.450142
R(6,9) = 2.757543 1.459229
R(7,8) = 2.868114 1.517741
R(7,38) = 2.038647 1.078806
R(7,39) = 2.055682 1.087820
R(8,11) = 2.737841 1.448803
R(8,40) = 2.057921 1.089005
R(8,41) = 2.043191 1.081210
R(9,10) = 2.907945 1.538818
R(9,42) = 2.053796 1.086822
R(9,43) = 2.047016 1.083234
R(10,11) = 2.767545 1.464522
R(10,44) = 2.049258 1.084421
R(10,45) = 2.043533 1.081391
R(11,12) = 2.584111 1.367453
R(12,13) = 2.252257 1.191843
R(12,14) = 2.858060 1.512420
R(14,15) = 2.644558 1.399440
R(14,16) = 2.593138 1.372229
R(15,20) = 2.605967 1.379019
R(15,46) = 2.026018 1.072122
R(16,17) = 2.515584 1.331190
R(16,18) = 2.612574 1.382515
R(18,19) = 2.608164 1.380181
R(18,47) = 2.030967 1.074742
R(19,20) = 2.642179 1.398181
R(19,48) = 2.032329 1.075462
R(20,21) = 2.888037 1.528283
R(21,22) = 2.878129 1.523040
R(21,49) = 2.040256 1.079657
R(21,50) = 2.051218 1.085458
R(22,23) = 2.773582 1.467717
R(22,32) = 2.400168 1.270114
R(23,24) = 2.656656 1.405842
R(23,28) = 2.634579 1.394159
R(24,25) = 2.599226 1.375451
R(24,51) = 2.025506 1.071852
R(25,26) = 2.640391 1.397235
R(25,52) = 2.032213 1.075401
R(26,27) = 2.602944 1.377419
R(26,53) = 2.030946 1.074730
R(27,28) = 2.638959 1.396477
R(27,54) = 2.027552 1.072934
R(28,29) = 2.768743 1.465156
R(29,30) = 2.273049 1.202846
R(29,31) = 2.560979 1.355212
R(31,32) = 2.564970 1.357324
R(31,55) = 1.874001 0.991678
B(1,2,3) = 1.044752 59.859903
B(1,2,35) = 2.086540 119.549914
B(1,2,36) = 2.059523 118.001967
B(1,3,2) = 1.034994 59.300772
B(1,3,4) = 2.039454 116.852127
B(1,3,37) = 2.061358 118.107091
B(2,1,3) = 1.061847 60.839325
B(2,1,33) = 2.060969 118.084854
B(2,1,34) = 2.081238 119.246164
B(2,3,4) = 2.037051 116.714402
B(2,3,37) = 2.058736 117.956873
B(3,1,33) = 2.045336 117.189132
B(3,1,34) = 2.058478 117.942099
B(3,2,35) = 2.079588 119.151601
B(3,2,36) = 2.050293 117.473118
B(3,4,5) = 2.131676 122.136015
B(3,4,6) = 2.015572 115.483785
B(4,3,37) = 2.025118 116.030740
B(4,6,7) = 2.099516 120.293400
B(4,6,9) = 2.143433 122.809650
B(5,4,6) = 2.135717 122.367556
B(6,7,8) = 1.859384 106.534877
B(6,7,38) = 1.908341 109.339873
B(6,7,39) = 1.929856 110.572583
B(6,9,10) = 2.017570 115.598217
B(6,9,42) = 1.913043 109.609278
B(6,9,43) = 1.914039 109.666385
B(7,6,9) = 2.038676 116.807522
B(7,8,11) = 1.911943 109.546281
B(7,8,40) = 1.883781 107.932728
B(7,8,41) = 1.963902 112.523298
B(8,7,38) = 1.947023 111.556222
B(8,7,39) = 1.927880 110.459378
B(8,11,10) = 2.055180 117.753136
B(8,11,12) = 2.060735 118.071406
B(9,10,11) = 2.007702 115.032842
B(9,10,44) = 1.920669 110.046223
B(9,10,45) = 1.832366 104.986833
B(10,9,42) = 1.869010 107.086374
B(10,9,43) = 1.873965 107.370283
B(10,11,12) = 2.165390 124.067694
B(11,8,40) = 1.920216 110.020284
B(11,8,41) = 1.896653 108.670234
B(11,10,44) = 1.920848 110.056472
B(11,10,45) = 1.903737 109.076105
B(11,12,13) = 2.136590 122.417615
B(11,12,14) = 2.052416 117.594754
B(12,14,15) = 2.057643 117.894245
B(12,14,16) = 2.148884 123.121964
B(13,12,14) = 2.092170 119.872492
B(14,15,20) = 2.099533 120.294395
B(14,15,46) = 2.078220 119.073258
B(14,16,17) = 2.097970 120.204816
B(14,16,18) = 2.128983 121.981760
B(15,14,16) = 2.075862 118.938115
B(15,20,19) = 2.070690 118.641808
B(15,20,21) = 2.140503 122.641785
B(16,18,19) = 2.059903 118.023765
B(16,18,47) = 2.093570 119.952750
B(17,16,18) = 2.055112 117.749232
B(18,19,20) = 2.123196 121.650156
B(18,19,48) = 2.064889 118.309403
B(19,18,47) = 2.128919 121.978087
B(19,20,21) = 2.068384 118.509695
B(20,15,46) = 2.099353 120.284082
B(20,19,48) = 2.095099 120.040328
B(20,21,22) = 2.043929 117.108499
B(20,21,49) = 1.885409 108.025965
B(20,21,50) = 1.876768 107.530858
B(21,22,23) = 2.108536 120.810207
B(21,22,32) = 2.054123 117.692559
B(22,21,49) = 1.900473 108.889071
B(22,21,50) = 1.893215 108.473223
B(22,23,24) = 2.147278 123.029947
B(22,23,28) = 2.064000 118.258471
B(22,32,31) = 2.081311 119.250336
B(23,22,32) = 2.118678 121.391335
B(23,24,25) = 2.092132 119.870339
B(23,24,51) = 2.107563 120.754492
B(23,28,27) = 2.116835 121.285684
B(23,28,29) = 2.081151 119.241174
B(24,23,28) = 2.070678 118.641107
B(24,25,26) = 2.110167 120.903675
B(24,25,52) = 2.089324 119.709465
B(25,24,51) = 2.083333 119.366174
B(25,26,27) = 2.095314 120.052646
B(25,26,53) = 2.095335 120.053870
B(26,25,52) = 2.083687 119.386489
B(26,27,28) = 2.081005 119.232800
B(26,27,54) = 2.116723 121.279284
B(27,26,53) = 2.092519 119.892530
B(27,28,29) = 2.084999 119.461647
B(28,27,54) = 2.085355 119.482054
B(28,29,30) = 2.174544 124.592173
B(28,29,31) = 1.992120 114.140071
B(29,31,32) = 2.223727 127.410145
B(29,31,55) = 2.048916 117.394249
B(30,29,31) = 2.116518 121.267525
B(32,31,55) = 2.009859 115.156457
B(33,1,34) = 1.984711 113.715585
B(35,2,36) = 1.973424 113.068845
B(38,7,39) = 1.891576 108.379305
B(40,8,41) = 1.887126 108.124351
B(42,9,43) = 1.870289 107.159670
B(44,10,45) = 1.871953 107.255033
B(49,21,50) = 1.855318 106.301917
D(1,2,3,4) = 1.864263 106.814404
D(1,2,3,37) = -1.880913 -107.768355
D(1,3,2,35) = -1.906194 -109.216882
D(1,3,2,36) = 1.885995 108.059575
D(1,3,4,5) = 0.124353 7.124925
D(1,3,4,6) = -2.995156 -171.609822
D(2,1,3,4) = -1.860218 -106.582663
D(2,1,3,37) = 1.876523 107.516875
D(2,3,1,33) = -1.895942 -108.629490
D(2,3,1,34) = 1.914887 109.714940
D(2,3,4,5) = -1.050346 -60.180365
D(2,3,4,6) = 2.113330 121.084889
D(3,1,2,35) = 1.894769 108.562286
D(3,1,2,36) = -1.870715 -107.184079
D(3,2,1,33) = 1.870605 107.177773
D(3,2,1,34) = -1.878158 -107.610536
D(3,4,6,7) = 2.942178 168.574390
D(3,4,6,9) = -0.137456 -7.875627
D(4,3,1,33) = 2.527025 144.787847
D(4,3,1,34) = 0.054669 3.132277
D(4,3,2,35) = -0.041931 -2.402478
D(4,3,2,36) = -2.532927 -145.126021
D(4,6,7,8) = -2.199179 -126.003691
D(4,6,7,38) = -0.092756 -5.314525
D(4,6,7,39) = 1.988590 113.937789
D(4,6,9,10) = 3.024789 173.307627
D(4,6,9,42) = -1.144807 -65.592630
D(4,6,9,43) = 0.903903 51.789801
D(5,4,3,37) = 2.683170 153.734328
D(5,4,6,7) = -0.177275 -10.157126
D(5,4,6,9) = 3.026276 173.392857
D(6,4,3,37) = -0.436340 -25.000418
D(6,7,8,11) = -1.193227 -68.366897
D(6,7,8,40) = 0.897400 51.417238
D(6,7,8,41) = 2.978184 170.637389
D(6,9,10,11) = -0.514247 -29.464197
D(6,9,10,44) = 1.667093 95.517391
D(6,9,10,45) = -2.606827 -149.360167
D(7,6,9,10) = -0.056866 -3.258167
D(7,6,9,42) = 2.056723 117.841575
D(7,6,9,43) = -2.177752 -124.775993
D(7,8,11,10) = 0.648353 37.147885
D(7,8,11,12) = -2.556401 -146.470995
D(8,7,6,9) = 0.884072 50.653600
D(8,11,10,9) = 0.190321 10.904580
D(8,11,10,44) = -1.990926 -114.071661
D(8,11,10,45) = 2.243044 128.516957
D(8,11,12,13) = -0.048070 -2.754200
D(8,11,12,14) = -3.121416 -178.843984
D(9,6,7,38) = 2.990495 171.342766
D(9,6,7,39) = -1.211344 -69.404920
D(9,10,11,12) = -2.883988 -165.240351
D(10,11,8,40) = -1.419801 -81.348580
D(10,11,8,41) = 2.800350 160.448212
D(10,11,12,13) = 3.026041 173.379353
D(10,11,12,14) = -0.047306 -2.710431
D(11,8,7,38) = 3.008545 172.376932
D(11,8,7,39) = 0.903465 51.764715
D(11,10,9,42) = -2.651415 -151.914871
D(11,10,9,43) = 1.628014 93.278335
D(11,12,14,15) = 1.623067 92.994875
D(11,12,14,16) = -1.561942 -89.492661
D(12,11,8,40) = 1.658631 95.032541
D(12,11,8,41) = -0.404404 -23.170667
D(12,11,10,44) = 1.217950 69.783408
D(12,11,10,45) = -0.831265 -47.627974
D(12,14,15,20) = -3.040540 -174.210088
D(12,14,15,46) = -0.016854 -0.965674
D(12,14,16,17) = 0.018062 1.034876
D(12,14,16,18) = 3.107646 178.054974
D(13,12,14,15) = -1.452090 -83.198657
D(13,12,14,16) = 1.646086 94.313808
D(14,15,20,19) = -0.108965 -6.243211
D(14,15,20,21) = 2.940014 168.450366
D(14,16,18,19) = -0.018770 -1.075463
D(14,16,18,47) = -3.118442 -178.673576
D(15,14,16,17) = 3.115809 178.522682
D(15,14,16,18) = -0.077793 -4.457221
D(15,20,19,18) = 0.010171 0.582775
D(15,20,19,48) = -3.129251 -179.292852
D(15,20,21,22) = 0.693868 39.755725
D(15,20,21,49) = 2.845892 163.057577
D(15,20,21,50) = -1.441451 -82.589060
D(16,14,15,20) = 0.142601 8.170414
D(16,14,15,46) = -3.116899 -178.585173
D(16,18,19,20) = 0.053474 3.063863
D(16,18,19,48) = -3.090253 -177.058430
D(17,16,18,19) = 3.072034 176.014602
D(17,16,18,47) = -0.027637 -1.583510
D(18,19,20,21) = -3.042683 -174.332880
D(19,20,15,46) = -3.131215 -179.405378
D(19,20,21,22) = -2.540222 -145.544019
D(19,20,21,49) = -0.388199 -22.242167
D(19,20,21,50) = 1.607644 92.111196
D(20,19,18,47) = -3.130938 -179.389553
D(20,21,22,23) = 2.033361 116.503028
D(20,21,22,32) = -1.172639 -67.187284
D(21,20,15,46) = -0.082236 -4.711802
D(21,20,19,48) = 0.101081 5.791493
D(21,22,23,24) = 0.003196 0.183117
D(21,22,23,28) = 3.090720 177.085228
D(21,22,32,31) = 3.124396 179.014698
D(22,23,24,25) = 3.089155 176.995534
D(22,23,24,51) = -0.033274 -1.906484
D(22,23,28,27) = -3.102148 -177.739987
D(22,23,28,29) = 0.017800 1.019861
D(22,32,31,29) = 0.127625 7.312392
D(22,32,31,55) = -3.055047 -175.041309
D(23,22,21,49) = -0.110943 -6.356580
D(23,22,21,50) = -2.123025 -121.640354
D(23,22,32,31) = -0.082001 -4.698295
D(23,24,25,26) = -0.002553 -0.146256
D(23,24,25,52) = 3.135150 179.630861
D(23,28,27,26) = 0.023171 1.327616
D(23,28,27,54) = -3.133594 -179.541694
D(23,28,29,30) = -3.129449 -179.304237
D(23,28,29,31) = 0.015179 0.869714
D(24,23,22,32) = -3.071584 -175.988790
D(24,23,28,27) = -0.012203 -0.699192
D(24,23,28,29) = 3.107745 178.060655
D(24,25,26,27) = 0.013634 0.781171
D(24,25,26,53) = -3.121751 -178.863170
D(25,24,23,28) = 0.001827 0.104664
D(25,26,27,28) = -0.023563 -1.350054
D(25,26,27,54) = 3.133484 179.535394
D(26,25,24,51) = 3.120144 178.771055
D(26,27,28,29) = -3.096730 -177.429544
D(27,26,25,52) = -3.124081 -178.996657
D(27,28,29,30) = -0.009101 -0.521459
D(27,28,29,31) = 3.135527 179.652492
D(28,23,22,32) = 0.015940 0.913321
D(28,23,24,51) = -3.120603 -178.797355
D(28,27,26,53) = 3.111832 178.294864
D(28,29,31,32) = -0.089782 -5.144157
D(28,29,31,55) = 3.093690 177.255403
D(29,28,27,54) = 0.029691 1.701145
D(30,29,31,32) = 3.054734 175.023376
D(30,29,31,55) = -0.044978 -2.577064
D(32,22,21,49) = 2.966241 169.953108
D(32,22,21,50) = 0.954160 54.669333
D(33,1,2,35) = -2.517811 -144.259940
D(33,1,2,36) = -0.000110 -0.006306
D(33,1,3,37) = -0.019419 -1.112615
D(34,1,2,35) = 0.016611 0.951751
D(34,1,2,36) = 2.534312 145.205385
D(34,1,3,37) = -2.491775 -142.768185
D(35,2,3,37) = 2.496079 143.014764
D(36,2,3,37) = 0.005083 0.291221
D(38,7,8,40) = -1.184013 -67.838932
D(38,7,8,41) = 0.896771 51.381218
D(39,7,8,40) = 2.994092 171.548851
D(39,7,8,41) = -1.208309 -69.230999
D(42,9,10,44) = -0.470074 -26.933284
D(42,9,10,45) = 1.539191 88.189159
D(43,9,10,44) = -2.473831 -141.740078
D(43,9,10,45) = -0.464565 -26.617635
D(47,18,19,48) = 0.008520 0.488154
D(51,24,25,52) = -0.025339 -1.451828
D(52,25,26,53) = 0.023719 1.359002
D(53,26,27,54) = -0.014306 -0.819689
R(15,32) = 5.855350 3.098518
Current energy : -1464.3206863738
Energy change for the previous step:
Projected : -0.0138823763
Actual : -0.0074395966
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 4 3
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 18.52121 1.00000 1
1 9.02353 1.89665 1
2 4.31068 3.42414 1
3 2.02407 5.66216 1
4 0.99886 8.16908 1
5 0.61839 10.03323 1
6 0.51388 10.81883 1
7 0.50027 10.93796 1
8 0.50000 10.94040 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.0024695318
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.485709 0.007985 -0.003511 1.482197
2 R(1,3) = 1.494246 0.018534 0.004609 1.498855
3 R(1,33) = 1.078918 -0.018486 -0.002732 1.076186
4 R(1,34) = 1.074960 -0.015829 -0.005894 1.069066
5 R(2,3) = 1.508858 0.012956 0.006597 1.515455
6 R(2,35) = 1.075805 -0.007860 0.000158 1.075963
7 R(2,36) = 1.080490 -0.026696 -0.007737 1.072753
8 R(3,4) = 1.509145 -0.025037 -0.012087 1.497059
9 R(3,37) = 1.073210 -0.030038 -0.000285 1.072925
10 R(4,5) = 1.200727 -0.060194 0.009366 1.210093
11 R(4,6) = 1.369414 -0.027875 -0.014474 1.354940
12 R(6,7) = 1.450142 0.021102 0.003128 1.453269
13 R(6,9) = 1.459229 0.004295 -0.004181 1.455047
14 R(7,8) = 1.517741 -0.010452 -0.006541 1.511200
15 R(7,38) = 1.078806 -0.015816 -0.006256 1.072549
16 R(7,39) = 1.087820 -0.006177 -0.000906 1.086914
17 R(8,11) = 1.448803 0.029825 0.009481 1.458284
18 R(8,40) = 1.089005 -0.009309 -0.002924 1.086082
19 R(8,41) = 1.081210 -0.024769 -0.004431 1.076779
20 R(9,10) = 1.538818 0.035938 0.009125 1.547943
21 R(9,42) = 1.086822 -0.012725 -0.003737 1.083085
22 R(9,43) = 1.083234 -0.021090 -0.000725 1.082509
23 R(10,11) = 1.464522 -0.024833 0.002093 1.466615
24 R(10,44) = 1.084421 -0.004801 -0.002896 1.081525
25 R(10,45) = 1.081391 -0.001516 -0.000836 1.080555
26 R(11,12) = 1.367453 -0.096328 -0.014475 1.352978
27 R(12,13) = 1.191843 0.025868 0.000816 1.192659
28 R(12,14) = 1.512420 -0.012706 0.000546 1.512967
29 R(14,15) = 1.399440 -0.047062 -0.011836 1.387604
30 R(14,16) = 1.372229 -0.029982 -0.004744 1.367486
31 R(15,20) = 1.379019 0.043799 0.008430 1.387449
32 R(15,46) = 1.072122 -0.006769 -0.001159 1.070963
33 R(16,17) = 1.331190 -0.024975 -0.003274 1.327915
34 R(16,18) = 1.382515 -0.019372 -0.002722 1.379793
35 R(18,19) = 1.380181 -0.007594 -0.000384 1.379797
36 R(18,47) = 1.074742 -0.008617 -0.001821 1.072921
37 R(19,20) = 1.398181 -0.039663 -0.008251 1.389930
38 R(19,48) = 1.075462 0.002450 0.000987 1.076449
39 R(20,21) = 1.528283 -0.001199 -0.002837 1.525446
40 R(21,22) = 1.523040 -0.012212 -0.002125 1.520915
41 R(21,49) = 1.079657 -0.028884 -0.003525 1.076132
42 R(21,50) = 1.085458 -0.003830 0.000569 1.086027
43 R(22,23) = 1.467717 0.067395 0.009247 1.476963
44 R(22,32) = 1.270114 -0.062524 -0.003316 1.266798
45 R(23,24) = 1.405842 -0.018962 -0.000682 1.405160
46 R(23,28) = 1.394159 -0.008049 -0.005358 1.388801
47 R(24,25) = 1.375451 -0.006997 -0.002047 1.373404
48 R(24,51) = 1.071852 -0.017853 -0.003715 1.068137
49 R(25,26) = 1.397235 -0.035324 -0.010475 1.386760
50 R(25,52) = 1.075401 -0.002136 0.000802 1.076203
51 R(26,27) = 1.377419 -0.039543 0.000008 1.377427
52 R(26,53) = 1.074730 -0.001206 0.000089 1.074819
53 R(27,28) = 1.396477 -0.031853 -0.002326 1.394151
54 R(27,54) = 1.072934 -0.004497 -0.002636 1.070298
55 R(28,29) = 1.465156 0.035034 0.013784 1.478939
56 R(29,30) = 1.202846 -0.074090 -0.011592 1.191254
57 R(29,31) = 1.355212 0.006690 0.001443 1.356654
58 R(31,32) = 1.357324 -0.089534 -0.019323 1.338001
59 R(31,55) = 0.991678 -0.001604 0.001075 0.992753
60 B(1,2,3) = 59.859903 0.000030 0.129182 59.989084
61 B(1,2,35) = 119.549914 -0.000101 -0.597757 118.952156
62 B(1,2,36) = 118.001967 -0.000005 0.038421 118.040388
63 B(1,3,2) = 59.300772 -0.000028 -0.396418 58.904354
64 B(1,3,4) = 116.852127 -0.000030 1.012881 117.865008
65 B(1,3,37) = 118.107091 -0.000105 -1.105774 117.001317
66 B(2,1,3) = 60.839325 -0.000002 0.267236 61.106561
67 B(2,1,33) = 118.084854 -0.000040 -0.836776 117.248078
68 B(2,1,34) = 119.246164 -0.000067 -0.972218 118.273945
69 B(2,3,4) = 116.714402 -0.000030 -0.211464 116.502939
70 B(2,3,37) = 117.956873 -0.000111 -1.025182 116.931691
71 B(3,1,33) = 117.189132 -0.000002 0.044156 117.233287
72 B(3,1,34) = 117.942099 -0.000123 -1.300499 116.641601
73 B(3,2,35) = 119.151601 -0.000160 -1.968612 117.182989
74 B(3,2,36) = 117.473118 -0.000005 -0.055345 117.417774
75 B(3,4,5) = 122.136015 -0.000762 -1.491672 120.644343
76 B(3,4,6) = 115.483785 0.001451 -0.050326 115.433459
77 B(4,3,37) = 116.030740 0.000176 0.926535 116.957276
78 B(4,6,7) = 120.293400 -0.000666 -0.000483 120.292917
79 B(4,6,9) = 122.809650 0.000855 -0.158734 122.650916
80 B(5,4,6) = 122.367556 -0.000685 1.397912 123.765469
81 B(6,7,8) = 106.534877 0.000485 2.732085 109.266962
82 B(6,7,38) = 109.339873 -0.000201 -0.436959 108.902914
83 B(6,7,39) = 110.572583 -0.000119 -0.794999 109.777583
84 B(6,9,10) = 115.598217 -0.000147 -1.024120 114.574097
85 B(6,9,42) = 109.609278 0.000094 0.584671 110.193949
86 B(6,9,43) = 109.666385 0.000126 0.926687 110.593072
87 B(7,6,9) = 116.807522 -0.000185 0.247951 117.055473
88 B(7,8,11) = 109.546281 -0.000475 -1.669931 107.876350
89 B(7,8,40) = 107.932728 0.000158 1.286713 109.219441
90 B(7,8,41) = 112.523298 0.000115 -0.088447 112.434851
91 B(8,7,38) = 111.556222 -0.000084 0.843109 112.399331
92 B(8,7,39) = 110.459378 -0.000139 -1.977229 108.482149
93 B(8,11,10) = 117.753136 0.000250 0.616853 118.369989
94 B(8,11,12) = 118.071406 0.000287 -1.192752 116.878654
95 B(9,10,11) = 115.032842 0.000106 0.910181 115.943023
96 B(9,10,44) = 110.046223 -0.000125 -1.245109 108.801115
97 B(9,10,45) = 104.986833 0.000139 0.673940 105.660773
98 B(10,9,42) = 107.086374 -0.000138 -1.063672 106.022702
99 B(10,9,43) = 107.370283 0.000093 1.070877 108.441159
100 B(10,11,12) = 124.067694 -0.000530 0.656432 124.724126
101 B(11,8,40) = 110.020284 0.000152 0.588596 110.608880
102 B(11,8,41) = 108.670234 0.000179 0.143307 108.813540
103 B(11,10,44) = 110.056472 -0.000044 -0.461570 109.594902
104 B(11,10,45) = 109.076105 -0.000026 0.844533 109.920638
105 B(11,12,13) = 122.417615 0.000323 -0.215742 122.201873
106 B(11,12,14) = 117.594754 -0.000536 1.192444 118.787197
107 B(12,14,15) = 117.894245 0.000525 -0.659894 117.234351
108 B(12,14,16) = 123.121964 -0.000373 0.094707 123.216671
109 B(13,12,14) = 119.872492 0.000227 -0.894855 118.977636
110 B(14,15,20) = 120.294395 0.000365 0.352585 120.646980
111 B(14,15,46) = 119.073258 -0.000191 0.041894 119.115152
112 B(14,16,17) = 120.204816 -0.000355 0.432575 120.637392
113 B(14,16,18) = 121.981760 -0.000056 -0.438471 121.543288
114 B(15,14,16) = 118.938115 -0.000152 0.605346 119.543461
115 B(15,20,19) = 118.641808 -0.000295 -1.098651 117.543157
116 B(15,20,21) = 122.641785 0.000419 0.612329 123.254114
117 B(16,18,19) = 118.023765 0.000269 -0.168458 117.855307
118 B(16,18,47) = 119.952750 -0.000159 -0.770874 119.181876
119 B(17,16,18) = 117.749232 0.000415 -0.012049 117.737183
120 B(18,19,20) = 121.650156 -0.000089 0.879008 122.529165
121 B(18,19,48) = 118.309403 0.000136 -1.260191 117.049212
122 B(19,18,47) = 121.978087 -0.000105 0.937062 122.915149
123 B(19,20,21) = 118.509695 -0.000117 0.168869 118.678565
124 B(20,15,46) = 120.284082 -0.000137 -0.407560 119.876522
125 B(20,19,48) = 120.040328 -0.000047 0.370574 120.410902
126 B(20,21,22) = 117.108499 0.000060 -1.048474 116.060024
127 B(20,21,49) = 108.025965 -0.000207 -1.278522 106.747444
128 B(20,21,50) = 107.530858 0.000227 0.368717 107.899575
129 B(21,22,23) = 120.810207 0.000806 0.875314 121.685521
130 B(21,22,32) = 117.692559 -0.000803 -0.867159 116.825400
131 B(22,21,49) = 108.889071 0.000178 3.877667 112.766738
132 B(22,21,50) = 108.473223 -0.000202 -0.801603 107.671620
133 B(22,23,24) = 123.029947 0.000663 1.617101 124.647048
134 B(22,23,28) = 118.258471 -0.000338 -1.401884 116.856587
135 B(22,32,31) = 119.250336 0.000304 1.081156 120.331491
136 B(23,22,32) = 121.391335 -0.000000 0.029624 121.420958
137 B(23,24,25) = 119.870339 0.000192 1.318215 121.188553
138 B(23,24,51) = 120.754492 0.000093 0.304941 121.059433
139 B(23,28,27) = 121.285684 0.000084 -1.064927 120.220757
140 B(23,28,29) = 119.241174 0.000128 1.149454 120.390628
141 B(24,23,28) = 118.641107 -0.000320 -0.288196 118.352912
142 B(24,25,26) = 120.903675 -0.000009 -1.086933 119.816743
143 B(24,25,52) = 119.709465 -0.000032 -0.207906 119.501559
144 B(25,24,51) = 119.366174 -0.000284 -1.635221 117.730953
145 B(25,26,27) = 120.052646 -0.000132 -0.069432 119.983214
146 B(25,26,53) = 120.053870 0.000019 -0.282453 119.771417
147 B(26,25,52) = 119.386489 0.000041 1.294509 120.680998
148 B(26,27,28) = 119.232800 0.000187 1.177043 120.409843
149 B(26,27,54) = 121.279284 0.000025 0.695734 121.975018
150 B(27,26,53) = 119.892530 0.000112 0.352362 120.244892
151 B(27,28,29) = 119.461647 -0.000212 -0.098409 119.363238
152 B(28,27,54) = 119.482054 -0.000211 -1.890323 117.591731
153 B(28,29,30) = 124.592173 0.000057 0.726687 125.318859
154 B(28,29,31) = 114.140071 -0.000240 -0.886359 113.253712
155 B(29,31,32) = 127.410145 0.000161 -0.098678 127.311467
156 B(29,31,55) = 117.394249 -0.000004 0.077993 117.472241
157 B(30,29,31) = 121.267525 0.000182 0.159903 121.427427
158 B(32,31,55) = 115.156457 -0.000156 -0.010304 115.146153
159 B(33,1,34) = 113.715585 0.000142 1.785757 115.501342
160 B(35,2,36) = 113.068845 0.000153 1.490454 114.559299
161 B(38,7,39) = 108.379305 0.000055 -0.396907 107.982398
162 B(40,8,41) = 108.124351 -0.000120 -0.223154 107.901198
163 B(42,9,43) = 107.159670 -0.000029 -0.531470 106.628200
164 B(44,10,45) = 107.255033 -0.000051 -0.794585 106.460449
165 B(49,21,50) = 106.301917 -0.000067 -1.243591 105.058326
166 D(1,2,3,4) = 106.814404 -0.000007 1.194549 108.008953
167 D(1,2,3,37) = -107.768355 0.000020 1.013004 -106.755350
168 D(1,3,2,35) = -109.216882 0.000010 -0.161548 -109.378430
169 D(1,3,2,36) = 108.059575 0.000002 0.116900 108.176475
170 D(1,3,4,5) = 7.124925 0.000021 2.281701 9.406626
171 D(1,3,4,6) = -171.609822 -0.000028 -3.366252 -174.976074
172 D(2,1,3,4) = -106.582663 0.000007 0.882504 -105.700159
173 D(2,1,3,37) = 107.516875 -0.000022 -0.879630 106.637245
174 D(2,3,1,33) = -108.629490 0.000011 0.925429 -107.704061
175 D(2,3,1,34) = 109.714940 -0.000007 -0.540876 109.174064
176 D(2,3,4,5) = -60.180365 0.000033 2.490445 -57.689920
177 D(2,3,4,6) = 121.084889 -0.000015 -3.157509 117.927380
178 D(3,1,2,35) = 108.562286 -0.000032 -2.100674 106.461612
179 D(3,1,2,36) = -107.184079 -0.000002 0.035418 -107.148661
180 D(3,2,1,33) = 107.177773 0.000003 0.502418 107.680191
181 D(3,2,1,34) = -107.610536 0.000028 1.068938 -106.541597
182 D(3,4,6,7) = 168.574390 0.000070 10.024222 178.598611
183 D(3,4,6,9) = -7.875627 0.000052 6.786439 -1.089189
184 D(4,3,1,33) = 144.787847 0.000018 1.807932 146.595779
185 D(4,3,1,34) = 3.132277 -0.000000 0.341628 3.473905
186 D(4,3,2,35) = -2.402478 0.000003 1.033001 -1.369477
187 D(4,3,2,36) = -145.126021 -0.000006 1.311449 -143.814572
188 D(4,6,7,8) = -126.003691 -0.000019 -4.901652 -130.905343
189 D(4,6,7,38) = -5.314525 -0.000002 -2.472029 -7.786554
190 D(4,6,7,39) = 113.937789 -0.000032 -3.695792 110.241996
191 D(4,6,9,10) = 173.307627 0.000073 5.656345 178.963972
192 D(4,6,9,42) = -65.592630 0.000024 4.001238 -61.591393
193 D(4,6,9,43) = 51.789801 0.000046 4.258791 56.048592
194 D(5,4,3,37) = 153.734328 0.000029 3.349083 157.083411
195 D(5,4,6,7) = -10.157126 0.000022 4.219686 -5.937440
196 D(5,4,6,9) = 173.392857 0.000003 0.981903 174.374760
197 D(6,4,3,37) = -25.000418 -0.000020 -2.298871 -27.299289
198 D(6,7,8,11) = -68.366897 0.000009 1.343478 -67.023419
199 D(6,7,8,40) = 51.417238 0.000010 1.831876 53.249115
200 D(6,7,8,41) = 170.637389 0.000015 2.354821 172.992210
201 D(6,9,10,11) = -29.464197 -0.000018 -0.195239 -29.659436
202 D(6,9,10,44) = 95.517391 -0.000037 -1.148642 94.368748
203 D(6,9,10,45) = -149.360167 -0.000047 -2.297882 -151.658049
204 D(7,6,9,10) = -3.258167 0.000059 2.524836 -0.733332
205 D(7,6,9,42) = 117.841575 0.000010 0.869729 118.711304
206 D(7,6,9,43) = -124.775993 0.000032 1.127282 -123.648711
207 D(7,8,11,10) = 37.147885 -0.000028 -0.121434 37.026451
208 D(7,8,11,12) = -146.470995 -0.000009 1.689806 -144.781188
209 D(8,7,6,9) = 50.653600 0.000008 -1.854108 48.799492
210 D(8,11,10,9) = 10.904580 -0.000007 -1.137903 9.766678
211 D(8,11,10,44) = -114.071661 0.000021 0.222692 -113.848969
212 D(8,11,10,45) = 128.516957 0.000045 0.959457 129.476415
213 D(8,11,12,13) = -2.754200 0.000028 1.641470 -1.112731
214 D(8,11,12,14) = -178.843984 -0.000028 -0.147376 -178.991361
215 D(9,6,7,38) = 171.342766 0.000024 0.575515 171.918281
216 D(9,6,7,39) = -69.404920 -0.000006 -0.648248 -70.053168
217 D(9,10,11,12) = -165.240351 -0.000036 -3.031185 -168.271536
218 D(10,11,8,40) = -81.348580 -0.000027 -1.019760 -82.368339
219 D(10,11,8,41) = 160.448212 -0.000039 -1.178831 159.269381
220 D(10,11,12,13) = 173.379353 0.000056 3.572683 176.952036
221 D(10,11,12,14) = -2.710431 0.000001 1.783838 -0.926594
222 D(11,8,7,38) = 172.376932 0.000007 -0.415304 171.961628
223 D(11,8,7,39) = 51.764715 0.000025 0.866779 52.631494
224 D(11,10,9,42) = -151.914871 0.000000 0.503463 -151.411408
225 D(11,10,9,43) = 93.278335 0.000013 1.130462 94.408797
226 D(11,12,14,15) = 92.994875 0.000061 0.601566 93.596440
227 D(11,12,14,16) = -89.492661 0.000057 3.948986 -85.543675
228 D(12,11,8,40) = 95.032541 -0.000008 0.791481 95.824021
229 D(12,11,8,41) = -23.170667 -0.000019 0.632409 -22.538258
230 D(12,11,10,44) = 69.783408 -0.000008 -1.670590 68.112818
231 D(12,11,10,45) = -47.627974 0.000016 -0.933825 -48.561799
232 D(12,14,15,20) = -174.210088 -0.000084 1.828200 -172.381888
233 D(12,14,15,46) = -0.965674 -0.000004 1.674355 0.708680
234 D(12,14,16,17) = 1.034876 0.000019 -1.559915 -0.525039
235 D(12,14,16,18) = 178.054974 0.000044 -1.950434 176.104539
236 D(13,12,14,15) = -83.198657 0.000005 -1.152997 -84.351654
237 D(13,12,14,16) = 94.313808 0.000002 2.194423 96.508231
238 D(14,15,20,19) = -6.243211 0.000061 0.375600 -5.867611
239 D(14,15,20,21) = 168.450366 0.000078 -2.745279 165.705087
240 D(14,16,18,19) = -1.075463 0.000014 -0.380799 -1.456262
241 D(14,16,18,47) = -178.673576 -0.000020 -0.345516 -179.019092
242 D(15,14,16,17) = 178.522682 0.000019 1.831104 180.353785
243 D(15,14,16,18) = -4.457221 0.000044 1.440584 -3.016636
244 D(15,20,19,18) = 0.582775 -0.000008 0.717441 1.300215
245 D(15,20,19,48) = -179.292852 -0.000005 -0.633681 -179.926533
246 D(15,20,21,22) = 39.755725 -0.000010 0.520140 40.275865
247 D(15,20,21,49) = 163.057577 0.000015 3.874627 166.932204
248 D(15,20,21,50) = -82.589060 -0.000000 1.997577 -80.591483
249 D(16,14,15,20) = 8.170414 -0.000079 -1.379195 6.791219
250 D(16,14,15,46) = -178.585173 0.000001 -1.533040 -180.118213
251 D(16,18,19,20) = 3.063863 -0.000033 -0.744463 2.319400
252 D(16,18,19,48) = -177.058430 -0.000036 0.565731 -176.492699
253 D(17,16,18,19) = 176.014602 0.000034 -0.747192 175.267410
254 D(17,16,18,47) = -1.583510 0.000000 -0.711910 -2.295420
255 D(18,19,20,21) = -174.332880 -0.000030 3.663137 -170.669743
256 D(19,20,15,46) = -179.405378 -0.000020 0.499591 -178.905787
257 D(19,20,21,22) = -145.544019 0.000005 -2.697770 -148.241789
258 D(19,20,21,49) = -22.242167 0.000030 0.656717 -21.585450
259 D(19,20,21,50) = 92.111196 0.000015 -1.220333 90.890863
260 D(20,19,18,47) = -179.389553 0.000001 -0.825827 -180.215380
261 D(20,21,22,23) = 116.503028 -0.000056 2.696519 119.199547
262 D(20,21,22,32) = -67.187284 -0.000047 3.425241 -63.762043
263 D(21,20,15,46) = -4.711802 -0.000003 -2.621288 -7.333090
264 D(21,20,19,48) = 5.791493 -0.000028 2.312015 8.103509
265 D(21,22,23,24) = 0.183117 -0.000028 2.397664 2.580781
266 D(21,22,23,28) = 177.085228 -0.000008 1.056247 178.141476
267 D(21,22,32,31) = 179.014698 0.000014 -2.180572 176.834126
268 D(22,23,24,25) = 176.995534 0.000016 -2.353750 174.641785
269 D(22,23,24,51) = -1.906484 0.000001 -1.744401 -3.650885
270 D(22,23,28,27) = -177.739987 -0.000014 1.464597 -176.275390
271 D(22,23,28,29) = 1.019861 -0.000009 0.860839 1.880700
272 D(22,32,31,29) = 7.312392 -0.000035 1.300352 8.612744
273 D(22,32,31,55) = -175.041309 -0.000033 0.507008 -174.534301
274 D(23,22,21,49) = -6.356580 -0.000036 1.975998 -4.380582
275 D(23,22,21,50) = -121.640354 -0.000015 1.829296 -119.811058
276 D(23,22,32,31) = -4.698295 0.000031 -1.420776 -6.119071
277 D(23,24,25,26) = -0.146256 0.000000 0.995699 0.849443
278 D(23,24,25,52) = 179.630861 0.000000 0.916166 180.547028
279 D(23,28,27,26) = 1.327616 -0.000016 0.396391 1.724007
280 D(23,28,27,54) = -179.541694 -0.000004 -0.459616 -180.001310
281 D(23,28,29,30) = -179.304237 0.000000 -0.867977 -180.172214
282 D(23,28,29,31) = 0.869714 0.000001 -1.027206 -0.157492
283 D(24,23,22,32) = -175.988790 -0.000031 1.666729 -174.322061
284 D(24,23,28,27) = -0.699192 0.000012 0.274418 -0.424774
285 D(24,23,28,29) = 178.060655 0.000017 -0.329340 177.731316
286 D(24,25,26,27) = 0.781171 -0.000005 -0.322540 0.458631
287 D(24,25,26,53) = -178.863170 -0.000008 -0.427685 -179.290854
288 D(25,24,23,28) = 0.104664 -0.000004 -0.962406 -0.857742
289 D(25,26,27,28) = -1.350054 0.000013 -0.390727 -1.740781
290 D(25,26,27,54) = 179.535394 0.000001 0.526439 180.061832
291 D(26,25,24,51) = 178.771055 0.000016 0.426065 179.197120
292 D(26,27,28,29) = -177.429544 -0.000022 0.978557 -176.450987
293 D(27,26,25,52) = -178.996657 -0.000005 -0.238667 -179.235325
294 D(27,28,29,30) = -0.521459 0.000006 -1.478927 -2.000386
295 D(27,28,29,31) = 179.652492 0.000006 -1.638156 178.014337
296 D(28,23,22,32) = 0.913321 -0.000011 0.325312 1.238634
297 D(28,23,24,51) = -178.797355 -0.000019 -0.353057 -179.150412
298 D(28,27,26,53) = 178.294864 0.000015 -0.287358 178.007506
299 D(28,29,31,32) = -5.144157 0.000022 0.004425 -5.139731
300 D(28,29,31,55) = 177.255403 0.000019 0.815796 178.071199
301 D(29,28,27,54) = 1.701145 -0.000009 0.122550 1.823695
302 D(30,29,31,32) = 175.023376 0.000022 -0.149029 174.874346
303 D(30,29,31,55) = -2.577064 0.000020 0.662341 -1.914723
304 D(32,22,21,49) = 169.953108 -0.000027 2.704720 172.657828
305 D(32,22,21,50) = 54.669333 -0.000005 2.558018 57.227352
306 D(33,1,2,35) = -144.259940 -0.000029 -1.598256 -145.858197
307 D(33,1,2,36) = -0.006306 0.000001 0.537836 0.531530
308 D(33,1,3,37) = -1.112615 -0.000011 0.045799 -1.066816
309 D(34,1,2,35) = 0.951751 -0.000004 -1.031736 -0.079985
310 D(34,1,2,36) = 145.205385 0.000026 1.104356 146.309741
311 D(34,1,3,37) = -142.768185 -0.000030 -1.420505 -144.188690
312 D(35,2,3,37) = 143.014764 0.000030 0.851456 143.866220
313 D(36,2,3,37) = 0.291221 0.000022 1.129904 1.421125
314 D(38,7,8,40) = -67.838932 0.000008 0.073094 -67.765839
315 D(38,7,8,41) = 51.381218 0.000013 0.596039 51.977257
316 D(39,7,8,40) = 171.548851 0.000026 1.355177 172.904027
317 D(39,7,8,41) = -69.230999 0.000032 1.878122 -67.352877
318 D(42,9,10,44) = -26.933284 -0.000018 -0.449940 -27.383224
319 D(42,9,10,45) = 88.189159 -0.000029 -1.599180 86.589979
320 D(43,9,10,44) = -141.740078 -0.000006 0.177058 -141.563019
321 D(43,9,10,45) = -26.617635 -0.000016 -0.972181 -27.589816
322 D(47,18,19,48) = 0.488154 -0.000002 0.484367 0.972521
323 D(51,24,25,52) = -1.451828 0.000016 0.346532 -1.105296
324 D(52,25,26,53) = 1.359002 -0.000007 -0.343812 1.015190
325 D(53,26,27,54) = -0.819689 0.000003 0.629808 -0.189881
326 R(15,32) = 3.098518 -0.008184 -0.074825 3.023692
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
5 -1464.32068637 -7.44e-03 1.91e-02 3.04e-03 o 1.75e-01 2.78e-02 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.7613674005 44.0241668970 29.8880855518
C 20.9606696009 44.4783179479 29.1448962145
C 20.7517734944 43.0022943026 29.4175114970
C 20.3762811778 42.1526962664 28.2434699732
O 19.3862964955 42.4014734488 27.5935742030
N 21.2598298367 41.1758134719 27.9258144821
C 20.9857370424 40.2697019628 26.8231689048
C 21.1995343986 38.8460361809 27.2827234671
C 22.5029304085 40.9743007725 28.6546880440
C 23.3605665733 39.7888811554 28.1493479867
N 22.6220675812 38.6714151410 27.5519801267
C 23.1556910294 37.4625016413 27.2615931764
O 22.5003991342 36.5668909609 26.8246608376
C 24.6229409738 37.2265654712 27.5454594445
C 24.9497910216 36.6588630350 28.7687045479
C 25.6185210757 37.5599421524 26.6692759868
F 25.3307857286 38.1107720818 25.4957539743
C 26.9498925050 37.4023276786 26.9955223757
C 27.2530644029 36.9230735254 28.2533939402
C 26.2741768346 36.5554255458 29.1691009651
C 26.6927878335 36.2430096862 30.6023306650
C 25.8622966367 35.1954892445 31.3277052586
C 26.4607094167 33.9415107235 31.8285656114
C 27.8247078719 33.6158906274 31.7393853318
C 28.3241685786 32.4784932682 32.3251369696
C 27.4715070827 31.6211019894 33.0040709713
C 26.1262317517 31.9067204514 33.0812767569
C 25.6186532373 33.0733773608 32.5112473603
C 24.1848488276 33.3965217937 32.6756991349
O 23.3860127824 32.7166853779 33.2402949969
N 23.8337097811 34.5781568255 32.1091734797
N 24.6438377211 35.4741809650 31.5337788561
H 19.7292184925 44.2290673919 30.9440959639
H 18.8174387375 44.0433987894 29.3865561541
H 20.8481478099 44.8110727301 28.1278858648
H 21.7353396399 44.9773025809 29.6941687787
H 21.3787805554 42.5522755853 30.1628386010
H 19.9863583416 40.4405096106 26.4732700343
H 21.6681179528 40.4728222852 26.0019012501
H 20.6158142928 38.6689349997 28.1813219425
H 20.8951189964 38.1253088976 26.5429019164
H 23.1305444583 41.8532832008 28.5736749277
H 22.3067532631 40.8298879538 29.7094320357
H 24.0885525190 40.1620065724 27.4418808756
H 23.9175164702 39.4445162883 29.0088941375
H 24.1647475042 36.4021999959 29.4504622431
H 27.7003166638 37.6910349855 26.2851206316
H 28.2953018775 36.8599654076 28.5151199287
H 27.7400091825 35.9970028364 30.5728814619
H 26.6352855019 37.1639056986 31.1751293949
H 28.5130994007 34.2592174696 31.2362307841
H 29.3750858810 32.2599971095 32.2473879986
H 27.8649937334 30.7370855228 33.4719592446
H 25.4399526533 31.2680649662 33.5976864599
H 22.8781138353 34.8429331693 32.1570112784
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.761367400504 44.024166897004 29.888085551772
C 20.960669600863 44.478317947931 29.144896214512
C 20.751773494363 43.002294302624 29.417511496962
C 20.376281177754 42.152696266377 28.243469973236
O 19.386296495504 42.401473448762 27.593574203006
N 21.259829836654 41.175813471851 27.925814482123
C 20.985737042380 40.269701962836 26.823168904765
C 21.199534398629 38.846036180880 27.282723467112
C 22.502930408512 40.974300772543 28.654688043997
C 23.360566573348 39.788881155377 28.149347986666
N 22.622067581185 38.671415141002 27.551980126654
C 23.155691029357 37.462501641251 27.261593176379
O 22.500399134173 36.566890960855 26.824660837635
C 24.622940973795 37.226565471239 27.545459444541
C 24.949791021646 36.658863035010 28.768704547891
C 25.618521075699 37.559942152356 26.669275986760
F 25.330785728616 38.110772081846 25.495753974273
C 26.949892505002 37.402327678600 26.995522375747
C 27.253064402921 36.923073525377 28.253393940242
C 26.274176834631 36.555425545807 29.169100965118
C 26.692787833525 36.243009686221 30.602330664981
C 25.862296636707 35.195489244465 31.327705258588
C 26.460709416726 33.941510723450 31.828565611413
C 27.824707871921 33.615890627393 31.739385331828
C 28.324168578636 32.478493268163 32.325136969575
C 27.471507082663 31.621101989371 33.004070971292
C 26.126231751664 31.906720451409 33.081276756855
C 25.618653237340 33.073377360766 32.511247360340
C 24.184848827636 33.396521793667 32.675699134925
O 23.386012782440 32.716685377864 33.240294996944
N 23.833709781135 34.578156825520 32.109173479744
N 24.643837721094 35.474180965009 31.533778856057
H 19.729218492522 44.229067391945 30.944095963888
H 18.817438737499 44.043398789375 29.386556154053
H 20.848147809863 44.811072730060 28.127885864754
H 21.735339639859 44.977302580891 29.694168778670
H 21.378780555395 42.552275585270 30.162838600984
H 19.986358341592 40.440509610559 26.473270034277
H 21.668117952784 40.472822285237 26.001901250147
H 20.615814292834 38.668934999717 28.181321942473
H 20.895118996387 38.125308897558 26.542901916389
H 23.130544458349 41.853283200751 28.573674927745
H 22.306753263140 40.829887953816 29.709432035724
H 24.088552519002 40.162006572445 27.441880875620
H 23.917516470194 39.444516288269 29.008894137512
H 24.164747504224 36.402199995875 29.450462243132
H 27.700316663800 37.691034985482 26.285120631581
H 28.295301877546 36.859965407569 28.515119928707
H 27.740009182479 35.997002836364 30.572881461886
H 26.635285501870 37.163905698596 31.175129394905
H 28.513099400717 34.259217469559 31.236230784076
H 29.375085881006 32.259997109495 32.247387998613
H 27.864993733376 30.737085522819 33.471959244627
H 25.439952653279 31.268064966245 33.597686459876
H 22.878113835260 34.842933169278 32.157011278430
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:09:45 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.761367400504 44.024166897004 29.888085551772 12.000000000000
C 20.960669600863 44.478317947931 29.144896214512 12.000000000000
C 20.751773494363 43.002294302624 29.417511496962 12.000000000000
C 20.376281177754 42.152696266377 28.243469973236 12.000000000000
O 19.386296495504 42.401473448762 27.593574203006 15.994914619560
N 21.259829836654 41.175813471851 27.925814482123 14.003074004780
C 20.985737042380 40.269701962836 26.823168904765 12.000000000000
C 21.199534398629 38.846036180880 27.282723467112 12.000000000000
C 22.502930408512 40.974300772543 28.654688043997 12.000000000000
C 23.360566573348 39.788881155377 28.149347986666 12.000000000000
N 22.622067581185 38.671415141002 27.551980126654 14.003074004780
C 23.155691029357 37.462501641251 27.261593176379 12.000000000000
O 22.500399134173 36.566890960855 26.824660837635 15.994914619560
C 24.622940973795 37.226565471239 27.545459444541 12.000000000000
C 24.949791021646 36.658863035010 28.768704547891 12.000000000000
C 25.618521075699 37.559942152356 26.669275986760 12.000000000000
F 25.330785728616 38.110772081846 25.495753974273 18.998403224000
C 26.949892505002 37.402327678600 26.995522375747 12.000000000000
C 27.253064402921 36.923073525377 28.253393940242 12.000000000000
C 26.274176834631 36.555425545807 29.169100965118 12.000000000000
C 26.692787833525 36.243009686221 30.602330664981 12.000000000000
C 25.862296636707 35.195489244465 31.327705258588 12.000000000000
C 26.460709416726 33.941510723450 31.828565611413 12.000000000000
C 27.824707871921 33.615890627393 31.739385331828 12.000000000000
C 28.324168578636 32.478493268163 32.325136969575 12.000000000000
C 27.471507082663 31.621101989371 33.004070971292 12.000000000000
C 26.126231751664 31.906720451409 33.081276756855 12.000000000000
C 25.618653237340 33.073377360766 32.511247360340 12.000000000000
C 24.184848827636 33.396521793667 32.675699134925 12.000000000000
O 23.386012782440 32.716685377864 33.240294996944 15.994914619560
N 23.833709781135 34.578156825520 32.109173479744 14.003074004780
N 24.643837721094 35.474180965009 31.533778856057 14.003074004780
H 19.729218492522 44.229067391945 30.944095963888 1.007825032070
H 18.817438737499 44.043398789375 29.386556154053 1.007825032070
H 20.848147809863 44.811072730060 28.127885864754 1.007825032070
H 21.735339639859 44.977302580891 29.694168778670 1.007825032070
H 21.378780555395 42.552275585270 30.162838600984 1.007825032070
H 19.986358341592 40.440509610559 26.473270034277 1.007825032070
H 21.668117952784 40.472822285237 26.001901250147 1.007825032070
H 20.615814292834 38.668934999717 28.181321942473 1.007825032070
H 20.895118996387 38.125308897558 26.542901916389 1.007825032070
H 23.130544458349 41.853283200751 28.573674927745 1.007825032070
H 22.306753263140 40.829887953816 29.709432035724 1.007825032070
H 24.088552519002 40.162006572445 27.441880875620 1.007825032070
H 23.917516470194 39.444516288269 29.008894137512 1.007825032070
H 24.164747504224 36.402199995875 29.450462243132 1.007825032070
H 27.700316663800 37.691034985482 26.285120631581 1.007825032070
H 28.295301877546 36.859965407569 28.515119928707 1.007825032070
H 27.740009182479 35.997002836364 30.572881461886 1.007825032070
H 26.635285501870 37.163905698596 31.175129394905 1.007825032070
H 28.513099400717 34.259217469559 31.236230784076 1.007825032070
H 29.375085881006 32.259997109495 32.247387998613 1.007825032070
H 27.864993733376 30.737085522819 33.471959244627 1.007825032070
H 25.439952653279 31.268064966245 33.597686459876 1.007825032070
H 22.878113835260 34.842933169278 32.157011278430 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00169 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 50.62710 B = 0.40895 C = 0.40668 [MHz]
Nuclear repulsion = 3022.031533685849354
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2155047374E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1463.01060283095080 -1.46301e+03 6.85421e-03
@DF-RHF iter 1: -1463.94344902072885 -9.32846e-01 1.59433e-03
@DF-RHF iter 2: -1464.24206958617788 -2.98621e-01 8.00174e-04 DIIS
@DF-RHF iter 3: -1464.31072431332450 -6.86547e-02 2.27632e-04 DIIS
@DF-RHF iter 4: -1464.31941828891240 -8.69398e-03 1.04904e-04 DIIS
@DF-RHF iter 5: -1464.32090446122288 -1.48617e-03 2.61617e-05 DIIS
@DF-RHF iter 6: -1464.32108602880339 -1.81568e-04 1.06642e-05 DIIS
@DF-RHF iter 7: -1464.32112561844247 -3.95896e-05 3.89230e-06 DIIS
@DF-RHF iter 8: -1464.32113117383233 -5.55539e-06 1.63677e-06 DIIS
@DF-RHF iter 9: -1464.32113198485354 -8.11021e-07 6.87087e-07 DIIS
@DF-RHF iter 10: -1464.32113214322203 -1.58368e-07 2.70112e-07 DIIS
@DF-RHF iter 11: -1464.32113216853918 -2.53171e-08 1.08272e-07 DIIS
@DF-RHF iter 12: -1464.32113217224332 -3.70414e-09 3.68602e-08 DIIS
@DF-RHF iter 13: -1464.32113217273354 -4.90218e-10 1.43357e-08 DIIS
@DF-RHF iter 14: -1464.32113217280994 -7.63976e-11 7.12143e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.316484 2A -20.521630 3A -20.513932
4A -20.504692 5A -15.634363 6A -15.624297
7A -15.588422 8A -15.584650 9A -11.362273
10A -11.353931 11A -11.344697 12A -11.337668
13A -11.306512 14A -11.288451 15A -11.287671
16A -11.280951 17A -11.265797 18A -11.264486
19A -11.263471 20A -11.262846 21A -11.262134
22A -11.259755 23A -11.259054 24A -11.259011
25A -11.258695 26A -11.257738 27A -11.256324
28A -11.252676 29A -11.252512 30A -11.241299
31A -11.237826 32A -11.228672 33A -1.646062
34A -1.426019 35A -1.406386 36A -1.386802
37A -1.365028 38A -1.281058 39A -1.237058
40A -1.199923 41A -1.191555 42A -1.163722
43A -1.157869 44A -1.078950 45A -1.074882
46A -1.064091 47A -1.055891 48A -1.053530
49A -1.010661 50A -0.981155 51A -0.926337
52A -0.918739 53A -0.896862 54A -0.895559
55A -0.881575 56A -0.858580 57A -0.836616
58A -0.832992 59A -0.824214 60A -0.787005
61A -0.784258 62A -0.768648 63A -0.760796
64A -0.733800 65A -0.726699 66A -0.719587
67A -0.711227 68A -0.709966 69A -0.702778
70A -0.696465 71A -0.680320 72A -0.671057
73A -0.661034 74A -0.651580 75A -0.647551
76A -0.644225 77A -0.637509 78A -0.637213
79A -0.634848 80A -0.629854 81A -0.626913
82A -0.621203 83A -0.617926 84A -0.599871
85A -0.598259 86A -0.577780 87A -0.568759
88A -0.564071 89A -0.559164 90A -0.553930
91A -0.544146 92A -0.540008 93A -0.534929
94A -0.533647 95A -0.532109 96A -0.528156
97A -0.524041 98A -0.520403 99A -0.515079
100A -0.513793 101A -0.510846 102A -0.480708
103A -0.442385 104A -0.430941 105A -0.426152
106A -0.423991 107A -0.413201 108A -0.400856
109A -0.384417 110A -0.367979 111A -0.366488
112A -0.360129 113A -0.344507 114A -0.336695
Virtual:
115A 0.068668 116A 0.083390 117A 0.103379
118A 0.119375 119A 0.130568 120A 0.133980
121A 0.152696 122A 0.154867 123A 0.158529
124A 0.167512 125A 0.171081 126A 0.175560
127A 0.185516 128A 0.186285 129A 0.191033
130A 0.194309 131A 0.196829 132A 0.208157
133A 0.213487 134A 0.218213 135A 0.222925
136A 0.225617 137A 0.229381 138A 0.235156
139A 0.249011 140A 0.252936 141A 0.263019
142A 0.268316 143A 0.270556 144A 0.287010
145A 0.290413 146A 0.298208 147A 0.303628
148A 0.320298 149A 0.331672 150A 0.342502
151A 0.346079 152A 0.352442 153A 0.358064
154A 0.360296 155A 0.372403 156A 0.378990
157A 0.386036 158A 0.388512 159A 0.390981
160A 0.402270 161A 0.408568 162A 0.416579
163A 0.419478 164A 0.424924 165A 0.428556
166A 0.432525 167A 0.441651 168A 0.447850
169A 0.448673 170A 0.459399 171A 0.461539
172A 0.472430 173A 0.482668 174A 0.488808
175A 0.491179 176A 0.495167 177A 0.503760
178A 0.506808 179A 0.526479 180A 0.533435
181A 0.534679 182A 0.541830 183A 0.549424
184A 0.550340 185A 0.553824 186A 0.557429
187A 0.562351 188A 0.567800 189A 0.574961
190A 0.575358 191A 0.583501 192A 0.585322
193A 0.587526 194A 0.594864 195A 0.596763
196A 0.597760 197A 0.602566 198A 0.610317
199A 0.611744 200A 0.621106 201A 0.624712
202A 0.625409 203A 0.627225 204A 0.632428
205A 0.635127 206A 0.638900 207A 0.647801
208A 0.658506 209A 0.659780 210A 0.663978
211A 0.672898 212A 0.678322 213A 0.683925
214A 0.693394 215A 0.701993 216A 0.705945
217A 0.708848 218A 0.710023 219A 0.722029
220A 0.723230 221A 0.729533 222A 0.733182
223A 0.737583 224A 0.738788 225A 0.744586
226A 0.750080 227A 0.758636 228A 0.761235
229A 0.762310 230A 0.770313 231A 0.775391
232A 0.779418 233A 0.782375 234A 0.789089
235A 0.795225 236A 0.797291 237A 0.802038
238A 0.805884 239A 0.810049 240A 0.811801
241A 0.813089 242A 0.815755 243A 0.819703
244A 0.824105 245A 0.826920 246A 0.833170
247A 0.834641 248A 0.836268 249A 0.841613
250A 0.851223 251A 0.855181 252A 0.859910
253A 0.861593 254A 0.864085 255A 0.869030
256A 0.874115 257A 0.881394 258A 0.886245
259A 0.892916 260A 0.894939 261A 0.898451
262A 0.907483 263A 0.914259 264A 0.920384
265A 0.923111 266A 0.928580 267A 0.937995
268A 0.941603 269A 0.947748 270A 0.957433
271A 0.958720 272A 0.963236 273A 0.971680
274A 0.993087 275A 0.994685 276A 1.004818
277A 1.008857 278A 1.026231 279A 1.034879
280A 1.041312 281A 1.045678 282A 1.047838
283A 1.056344 284A 1.064480 285A 1.069968
286A 1.078871 287A 1.088008 288A 1.090165
289A 1.096867 290A 1.100300 291A 1.104621
292A 1.118512 293A 1.126390 294A 1.140587
295A 1.142612 296A 1.148849 297A 1.155216
298A 1.162854 299A 1.181612 300A 1.193598
301A 1.194531 302A 1.201774 303A 1.210764
304A 1.213054 305A 1.226551 306A 1.231619
307A 1.240400 308A 1.251486 309A 1.257754
310A 1.263651 311A 1.266729 312A 1.278733
313A 1.288033 314A 1.293432 315A 1.294549
316A 1.302045 317A 1.319330 318A 1.332281
319A 1.342691 320A 1.348994 321A 1.363057
322A 1.369261 323A 1.390686 324A 1.401042
325A 1.406442 326A 1.410969 327A 1.426799
328A 1.437446 329A 1.440487 330A 1.445449
331A 1.449386 332A 1.457562 333A 1.460320
334A 1.467177 335A 1.490872 336A 1.501806
337A 1.520354 338A 1.520541 339A 1.527179
340A 1.536887 341A 1.562409 342A 1.569533
343A 1.573711 344A 1.578984 345A 1.596698
346A 1.600498 347A 1.610495 348A 1.622763
349A 1.643651 350A 1.657571 351A 1.660803
352A 1.668251 353A 1.681816 354A 1.707201
355A 1.708652 356A 1.710045 357A 1.715068
358A 1.725367 359A 1.729260 360A 1.739335
361A 1.752773 362A 1.758679 363A 1.762126
364A 1.769462 365A 1.778933 366A 1.784457
367A 1.799623 368A 1.807066 369A 1.822286
370A 1.832658 371A 1.838084 372A 1.843656
373A 1.849124 374A 1.854592 375A 1.859597
376A 1.865225 377A 1.871847 378A 1.889937
379A 1.899304 380A 1.912182 381A 1.922872
382A 1.934009 383A 1.937675 384A 1.943128
385A 1.946414 386A 1.956856 387A 1.970242
388A 1.982113 389A 1.988483 390A 1.990662
391A 1.998924 392A 2.004684 393A 2.009537
394A 2.015467 395A 2.026412 396A 2.031096
397A 2.044544 398A 2.069102 399A 2.071699
400A 2.080623 401A 2.093989 402A 2.097641
403A 2.105228 404A 2.112924 405A 2.121884
406A 2.124883 407A 2.133559 408A 2.147083
409A 2.154871 410A 2.164715 411A 2.172427
412A 2.181499 413A 2.186293 414A 2.196411
415A 2.199001 416A 2.208001 417A 2.211652
418A 2.223904 419A 2.228641 420A 2.236944
421A 2.241816 422A 2.256662 423A 2.260663
424A 2.272864 425A 2.288789 426A 2.292168
427A 2.303889 428A 2.320773 429A 2.327485
430A 2.342895 431A 2.347377 432A 2.377273
433A 2.408844 434A 2.428717 435A 2.431658
436A 2.457683 437A 2.485491 438A 2.488793
439A 2.496208 440A 2.511432 441A 2.544219
442A 2.547142 443A 2.566060 444A 2.578355
445A 2.581535 446A 2.590427 447A 2.595992
448A 2.609296 449A 2.619045 450A 2.624670
451A 2.631253 452A 2.640101 453A 2.651241
454A 2.658125 455A 2.664555 456A 2.668206
457A 2.674176 458A 2.675687 459A 2.714610
460A 2.715291 461A 2.731937 462A 2.738798
463A 2.744981 464A 2.753109 465A 2.770491
466A 2.794915 467A 2.805320 468A 2.831465
469A 2.837211 470A 2.845872 471A 2.867982
472A 2.890043 473A 2.907558 474A 2.912918
475A 2.915331 476A 2.927164 477A 2.938453
478A 2.940843 479A 2.948939 480A 2.956604
481A 2.971073 482A 2.977097 483A 3.008269
484A 3.015200 485A 3.022850 486A 3.028448
487A 3.032437 488A 3.057138 489A 3.084361
490A 3.094249 491A 3.104486 492A 3.114955
493A 3.125435 494A 3.130913 495A 3.159338
496A 3.174030 497A 3.183998 498A 3.197709
499A 3.206213 500A 3.210690 501A 3.237514
502A 3.248230 503A 3.259421 504A 3.263355
505A 3.270027 506A 3.277380 507A 3.279769
508A 3.304840 509A 3.332225 510A 3.342764
511A 3.344547 512A 3.348386 513A 3.354849
514A 3.359669 515A 3.382206 516A 3.414292
517A 3.437195 518A 3.443255 519A 3.450932
520A 3.467693 521A 3.485545 522A 3.502116
523A 3.506756 524A 3.526847 525A 3.538919
526A 3.580106 527A 3.588540 528A 3.594612
529A 3.628537 530A 3.631552 531A 3.642146
532A 3.664125 533A 3.679748 534A 3.690189
535A 3.694268 536A 3.704058 537A 3.717208
538A 3.719462 539A 3.722059 540A 3.734361
541A 3.735332 542A 3.750506 543A 3.757006
544A 3.760511 545A 3.773064 546A 3.775125
547A 3.788799 548A 3.807378 549A 3.838881
550A 3.840186 551A 3.848472 552A 3.864903
553A 3.880592 554A 3.900786 555A 3.918569
556A 3.929831 557A 3.938117 558A 3.948448
559A 3.990614 560A 3.995640 561A 4.021397
562A 4.043608 563A 4.061089 564A 4.073152
565A 4.098413 566A 4.102162 567A 4.152796
568A 4.168789 569A 4.179761 570A 4.219867
571A 4.231387 572A 4.244300 573A 4.253691
574A 4.274596 575A 4.315732 576A 4.318169
577A 4.360214 578A 4.369945 579A 4.384133
580A 4.413670 581A 4.421258 582A 4.424374
583A 4.452709 584A 4.458937 585A 4.529401
586A 4.586326 587A 4.598269 588A 4.625723
589A 4.649024 590A 4.732854 591A 4.765601
592A 4.965299 593A 5.049038 594A 5.219722
595A 5.222257 596A 5.224735 597A 5.235707
598A 5.310543 599A 5.387557 600A 5.497140
601A 5.509408 602A 5.519599 603A 5.524049
604A 5.649894 605A 5.658043 606A 5.676578
607A 6.037641 608A 6.239005 609A 6.261664
610A 6.301128 611A 6.749305 612A 6.919614
613A 7.222967 614A 24.396374 615A 24.426646
616A 24.587957 617A 24.676845 618A 24.758330
619A 24.774162 620A 24.867102 621A 24.879546
622A 24.960708 623A 24.971280 624A 24.976412
625A 24.979425 626A 24.994068 627A 25.012856
628A 25.031382 629A 25.031616 630A 25.044407
631A 25.086231 632A 25.205054 633A 25.220620
634A 25.225807 635A 25.266521 636A 25.323591
637A 25.347830 638A 36.909192 639A 36.975491
640A 36.991999 641A 37.050225 642A 51.738665
643A 51.743175 644A 51.744691 645A 68.765031
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.32113217280994
=> Energetics <=
Nuclear Repulsion Energy = 3022.0315336858493538
One-Electron Energy = -8008.6154496346380256
Two-Electron Energy = 3522.2627837759787326
PCM Polarization Energy = 0.0000000000000000
Total Energy = -1464.3211321728099392
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10333.2730 Y: 16143.2677 Z: 12683.2885
Electronic Dipole Moment: (a.u.)
X: -10329.8171 Y: -16142.4344 Z: -12681.7940
Dipole Moment: (a.u.)
X: 3.4559 Y: 0.8334 Z: 1.4945 Total: 3.8563
Dipole Moment: (Debye)
X: 8.7840 Y: 2.1183 Z: 3.7987 Total: 9.8018
*** tstop() called on rescomp1066 at Sun Aug 6 17:17:37 2017
Module time:
user time = 1123.82 seconds = 18.73 minutes
system time = 15.87 seconds = 0.26 minutes
total time = 472 seconds = 7.87 minutes
Total time:
user time = 10810.53 seconds = 180.18 minutes
system time = 112.00 seconds = 1.87 minutes
total time = 4895 seconds = 81.58 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:17:37 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.761367400504 44.024166897004 29.888085551772 12.000000000000
C 20.960669600863 44.478317947931 29.144896214512 12.000000000000
C 20.751773494363 43.002294302624 29.417511496962 12.000000000000
C 20.376281177754 42.152696266377 28.243469973236 12.000000000000
O 19.386296495504 42.401473448762 27.593574203006 15.994914619560
N 21.259829836654 41.175813471851 27.925814482123 14.003074004780
C 20.985737042380 40.269701962836 26.823168904765 12.000000000000
C 21.199534398629 38.846036180880 27.282723467112 12.000000000000
C 22.502930408512 40.974300772543 28.654688043997 12.000000000000
C 23.360566573348 39.788881155377 28.149347986666 12.000000000000
N 22.622067581185 38.671415141002 27.551980126654 14.003074004780
C 23.155691029357 37.462501641251 27.261593176379 12.000000000000
O 22.500399134173 36.566890960855 26.824660837635 15.994914619560
C 24.622940973795 37.226565471239 27.545459444541 12.000000000000
C 24.949791021646 36.658863035010 28.768704547891 12.000000000000
C 25.618521075699 37.559942152356 26.669275986760 12.000000000000
F 25.330785728616 38.110772081846 25.495753974273 18.998403224000
C 26.949892505002 37.402327678600 26.995522375747 12.000000000000
C 27.253064402921 36.923073525377 28.253393940242 12.000000000000
C 26.274176834631 36.555425545807 29.169100965118 12.000000000000
C 26.692787833525 36.243009686221 30.602330664981 12.000000000000
C 25.862296636707 35.195489244465 31.327705258588 12.000000000000
C 26.460709416726 33.941510723450 31.828565611413 12.000000000000
C 27.824707871921 33.615890627393 31.739385331828 12.000000000000
C 28.324168578636 32.478493268163 32.325136969575 12.000000000000
C 27.471507082663 31.621101989371 33.004070971292 12.000000000000
C 26.126231751664 31.906720451409 33.081276756855 12.000000000000
C 25.618653237340 33.073377360766 32.511247360340 12.000000000000
C 24.184848827636 33.396521793667 32.675699134925 12.000000000000
O 23.386012782440 32.716685377864 33.240294996944 15.994914619560
N 23.833709781135 34.578156825520 32.109173479744 14.003074004780
N 24.643837721094 35.474180965009 31.533778856057 14.003074004780
H 19.729218492522 44.229067391945 30.944095963888 1.007825032070
H 18.817438737499 44.043398789375 29.386556154053 1.007825032070
H 20.848147809863 44.811072730060 28.127885864754 1.007825032070
H 21.735339639859 44.977302580891 29.694168778670 1.007825032070
H 21.378780555395 42.552275585270 30.162838600984 1.007825032070
H 19.986358341592 40.440509610559 26.473270034277 1.007825032070
H 21.668117952784 40.472822285237 26.001901250147 1.007825032070
H 20.615814292834 38.668934999717 28.181321942473 1.007825032070
H 20.895118996387 38.125308897558 26.542901916389 1.007825032070
H 23.130544458349 41.853283200751 28.573674927745 1.007825032070
H 22.306753263140 40.829887953816 29.709432035724 1.007825032070
H 24.088552519002 40.162006572445 27.441880875620 1.007825032070
H 23.917516470194 39.444516288269 29.008894137512 1.007825032070
H 24.164747504224 36.402199995875 29.450462243132 1.007825032070
H 27.700316663800 37.691034985482 26.285120631581 1.007825032070
H 28.295301877546 36.859965407569 28.515119928707 1.007825032070
H 27.740009182479 35.997002836364 30.572881461886 1.007825032070
H 26.635285501870 37.163905698596 31.175129394905 1.007825032070
H 28.513099400717 34.259217469559 31.236230784076 1.007825032070
H 29.375085881006 32.259997109495 32.247387998613 1.007825032070
H 27.864993733376 30.737085522819 33.471959244627 1.007825032070
H 25.439952653279 31.268064966245 33.597686459876 1.007825032070
H 22.878113835260 34.842933169278 32.157011278430 1.007825032070
Nuclear repulsion = 3022.031533685849354
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.001505203636 -0.000828536224 -0.002528609679
2 -0.001591180174 -0.000994250814 0.003341171109
3 0.002305593916 -0.000706907237 -0.004450336621
4 0.006838694124 -0.014359822014 0.008807852596
5 -0.014893516570 0.009801667262 -0.008044523303
6 0.002540485073 0.005157299083 0.002159671472
7 -0.003507059800 -0.001729331260 0.002602313569
8 0.000020599581 -0.004727921034 -0.001706222239
9 -0.000908172776 0.006688901182 0.000604868881
10 -0.002351011098 0.001843608409 0.003487572485
11 0.002838702251 -0.002010326234 -0.007128693176
12 -0.005289955527 0.005076956998 0.003722702124
13 0.003321237096 0.005837205065 0.001882958327
14 0.013199388931 -0.003174948407 -0.004886638102
15 -0.006757613947 -0.009063835713 -0.003123470743
16 -0.011097204452 -0.005229418449 0.003429133064
17 0.004988480549 0.000497955954 -0.000712597913
18 0.009750917751 0.001275505305 -0.001848041737
19 -0.009602743828 0.000630402776 0.001960201747
20 0.002070313284 -0.002012092424 0.000596487596
21 0.006259942384 -0.002834464071 0.002695149131
22 -0.007420935472 0.002244890559 -0.002458384506
23 -0.001315884221 -0.004558826415 0.000135665798
24 0.002688175521 -0.004747735948 0.001691559553
25 0.001708425561 -0.002573762050 0.003057331942
26 0.005042123176 0.006212936054 -0.003092986818
27 0.000660798847 -0.002200730875 -0.001488108534
28 -0.002688649099 0.005511282043 -0.003399058589
29 -0.005213191791 -0.001443512330 0.004310271540
30 0.003552907969 0.006867250280 -0.003481912470
31 0.000883040701 0.000087724517 -0.004087384773
32 -0.005828043565 -0.001569442444 0.010081652165
33 0.000544206387 0.001554919136 0.000369708926
34 0.002041693409 0.000100905772 0.001274033356
35 0.001374148374 0.000763910748 -0.001235448984
36 -0.002419320433 -0.000083314753 -0.000426910006
37 0.001132274543 -0.003550643732 0.000260409229
38 0.003484729138 -0.000516640450 -0.001405746606
39 0.002042964398 -0.001247632101 0.001930138306
40 0.000657309426 0.002074487236 -0.000188531110
41 -0.001254437007 -0.001878388930 0.001105115767
42 -0.000417533585 -0.000829741897 -0.001347898521
43 0.001692641841 0.003173586180 0.001484896298
44 0.000588728732 -0.000385415496 0.002869156488
45 -0.001688630278 0.001168687482 0.000597314436
46 0.000027553703 -0.000300217089 0.001339064366
47 -0.001628373673 0.000889752250 -0.000826264857
48 0.000499941207 0.001359533339 -0.002541146305
49 -0.000455863118 0.004652727375 -0.003968736751
50 0.001522109066 0.000345518944 0.000140896844
51 -0.000148443404 -0.002576027728 0.002623139415
52 0.001206233665 0.000053600368 -0.000960353603
53 0.001142466330 0.000643573655 0.000333602947
54 -0.000213869266 0.002648602359 -0.001506992196
55 -0.001440397220 -0.001029503869 -0.002049040969
*** tstop() called on rescomp1066 at Sun Aug 6 17:24:34 2017
Module time:
user time = 828.12 seconds = 13.80 minutes
system time = 4.53 seconds = 0.08 minutes
total time = 417 seconds = 6.95 minutes
Total time:
user time = 11638.65 seconds = 193.98 minutes
system time = 116.53 seconds = 1.94 minutes
total time = 5312 seconds = 88.53 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.3435723983 83.1936186638 56.4802963291
C 39.6099251075 84.0518397730 55.0758720168
C 39.2151686760 81.2625593177 55.5910402403
C 38.5055910326 79.6570517062 53.3724232918
O 36.6347911074 80.1271724490 52.1442982711
N 40.1752560230 77.8110107606 52.7721414090
C 39.6572957069 76.0987081627 50.6884432461
C 40.0613141581 73.4083697300 51.5568755121
C 42.5243756595 77.4302069466 54.1495128264
C 44.1450731327 75.1900885176 53.1945585141
N 42.7495122881 73.0783837876 52.0656968581
C 43.7579144632 70.7938683547 51.5169450495
O 42.5195922442 69.1014094471 50.6912625907
C 46.5306150267 70.3480136086 52.0533745547
C 47.1482721036 69.2752114791 54.3649727934
C 48.4119887626 70.9780042350 50.3976277773
F 47.8682477579 72.0189219475 48.1799925628
C 50.9279161452 70.6801560450 51.0141441043
C 51.5008280034 69.7744969474 53.3911768716
C 49.6509985845 69.0797429527 55.1216123666
C 50.4420587286 68.4893625385 57.8300239848
C 48.8726578108 66.5098357850 59.2007833105
C 50.0034940795 64.1401598037 60.1472722082
C 52.5810776055 63.5248269988 59.9787459033
C 53.5249215553 61.3754574856 61.0856560805
C 51.9136248439 59.7552227800 62.3686554061
C 49.3714228949 60.2949634517 62.5145531967
C 48.4122385119 62.4996255014 61.4373537495
C 45.7027408495 63.1102799810 61.7481225656
O 44.1931594990 61.8255753399 62.8150541206
N 45.0391842170 65.3432465802 60.6775442300
N 46.5701041561 67.0364868123 59.5902059729
H 37.2828197667 83.5808244837 58.4758668015
H 35.5598057362 83.2299616734 55.5325431198
H 39.3972897386 84.6806551806 53.1540009815
H 41.0738393246 84.9947840738 56.1138467354
H 40.4000403048 80.4121471872 56.9995043463
H 37.7687436593 76.4214878383 50.0272302067
H 40.9468087458 76.4825499440 49.1364722971
H 38.9582430199 73.0736969998 53.2549805340
H 39.4860524172 72.0463925481 50.1588153940
H 43.7103943308 79.0912430115 53.9964202235
H 42.1536545812 77.1573062691 56.1426901111
H 45.5207671985 75.8951933691 51.8576394262
H 45.1975559074 74.5393332290 54.8188653378
H 45.6647548533 68.7901886267 55.6533081264
H 52.3460122888 71.2257337876 49.6716793635
H 53.4703713959 69.6552398879 53.8857673116
H 52.4210202786 68.0244769654 57.7743730561
H 50.3333950698 70.2296037987 58.9124567136
H 53.8819490671 64.7405385444 59.0279216055
H 55.5108674451 60.9625595846 60.9387318183
H 52.6572068507 58.0846737612 63.2528361035
H 48.0745433483 59.0880794915 63.4904261077
H 43.2333695856 65.8436013564 60.7679445683
0.0015052036 -0.0008285362 -0.0025286097
-0.0015911802 -0.0009942508 0.0033411711
0.0023055939 -0.0007069072 -0.0044503366
0.0068386941 -0.0143598220 0.0088078526
-0.0148935166 0.0098016673 -0.0080445233
0.0025404851 0.0051572991 0.0021596715
-0.0035070598 -0.0017293313 0.0026023136
0.0000205996 -0.0047279210 -0.0017062222
-0.0009081728 0.0066889012 0.0006048689
-0.0023510111 0.0018436084 0.0034875725
0.0028387023 -0.0020103262 -0.0071286932
-0.0052899555 0.0050769570 0.0037227021
0.0033212371 0.0058372051 0.0018829583
0.0131993889 -0.0031749484 -0.0048866381
-0.0067576139 -0.0090638357 -0.0031234707
-0.0110972045 -0.0052294184 0.0034291331
0.0049884805 0.0004979560 -0.0007125979
0.0097509178 0.0012755053 -0.0018480417
-0.0096027438 0.0006304028 0.0019602017
0.0020703133 -0.0020120924 0.0005964876
0.0062599424 -0.0028344641 0.0026951491
-0.0074209355 0.0022448906 -0.0024583845
-0.0013158842 -0.0045588264 0.0001356658
0.0026881755 -0.0047477359 0.0016915596
0.0017084256 -0.0025737620 0.0030573319
0.0050421232 0.0062129361 -0.0030929868
0.0006607988 -0.0022007309 -0.0014881085
-0.0026886491 0.0055112820 -0.0033990586
-0.0052131918 -0.0014435123 0.0043102715
0.0035529080 0.0068672503 -0.0034819125
0.0008830407 0.0000877245 -0.0040873848
-0.0058280436 -0.0015694424 0.0100816522
0.0005442064 0.0015549191 0.0003697089
0.0020416934 0.0001009058 0.0012740334
0.0013741484 0.0007639107 -0.0012354490
-0.0024193204 -0.0000833148 -0.0004269100
0.0011322745 -0.0035506437 0.0002604092
0.0034847291 -0.0005166404 -0.0014057466
0.0020429644 -0.0012476321 0.0019301383
0.0006573094 0.0020744872 -0.0001885311
-0.0012544370 -0.0018783889 0.0011051158
-0.0004175336 -0.0008297419 -0.0013478985
0.0016926418 0.0031735862 0.0014848963
0.0005887287 -0.0003854155 0.0028691565
-0.0016886303 0.0011686875 0.0005973144
0.0000275537 -0.0003002171 0.0013390644
-0.0016283737 0.0008897523 -0.0008262649
0.0004999412 0.0013595333 -0.0025411463
-0.0004558631 0.0046527274 -0.0039687368
0.0015221091 0.0003455189 0.0001408968
-0.0001484434 -0.0025760277 0.0026231394
0.0012062337 0.0000536004 -0.0009603536
0.0011424663 0.0006435737 0.0003336029
-0.0002138693 0.0026486024 -0.0015069922
-0.0014403972 -0.0010295039 -0.0020490410
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.800947 1.482197
R(1,3) = 2.832426 1.498855
R(1,33) = 2.033696 1.076186
R(1,34) = 2.020243 1.069066
R(2,3) = 2.863794 1.515455
R(2,35) = 2.033276 1.075963
R(2,36) = 2.027210 1.072753
R(3,4) = 2.829031 1.497059
R(3,37) = 2.027534 1.072925
R(4,5) = 2.286744 1.210093
R(4,6) = 2.560466 1.354940
R(6,7) = 2.746281 1.453269
R(6,9) = 2.749641 1.455047
R(7,8) = 2.855753 1.511200
R(7,38) = 2.026825 1.072549
R(7,39) = 2.053970 1.086914
R(8,11) = 2.755757 1.458284
R(8,40) = 2.052397 1.086082
R(8,41) = 2.034817 1.076779
R(9,10) = 2.925189 1.547943
R(9,42) = 2.046734 1.083085
R(9,43) = 2.045645 1.082509
R(10,11) = 2.771501 1.466615
R(10,44) = 2.043786 1.081525
R(10,45) = 2.041954 1.080555
R(11,12) = 2.556759 1.352978
R(12,13) = 2.253799 1.192659
R(12,14) = 2.859093 1.512967
R(14,15) = 2.622192 1.387604
R(14,16) = 2.584174 1.367486
R(15,20) = 2.621898 1.387449
R(15,46) = 2.023828 1.070963
R(16,17) = 2.509396 1.327915
R(16,18) = 2.607431 1.379793
R(18,19) = 2.607438 1.379797
R(18,47) = 2.027526 1.072921
R(19,20) = 2.626587 1.389930
R(19,48) = 2.034193 1.076449
R(20,21) = 2.882676 1.525446
R(21,22) = 2.874113 1.520915
R(21,49) = 2.033594 1.076132
R(21,50) = 2.052293 1.086027
R(22,23) = 2.791056 1.476963
R(22,32) = 2.393902 1.266798
R(23,24) = 2.655367 1.405160
R(23,28) = 2.624454 1.388801
R(24,25) = 2.595358 1.373404
R(24,51) = 2.018487 1.068137
R(25,26) = 2.620596 1.386760
R(25,52) = 2.033729 1.076203
R(26,27) = 2.602959 1.377427
R(26,53) = 2.031114 1.074819
R(27,28) = 2.634564 1.394151
R(27,54) = 2.022571 1.070298
R(28,29) = 2.794790 1.478939
R(29,30) = 2.251143 1.191254
R(29,31) = 2.563705 1.356654
R(31,32) = 2.528455 1.338001
R(31,55) = 1.876031 0.992753
B(1,2,3) = 1.047007 59.989084
B(1,2,35) = 2.076107 118.952156
B(1,2,36) = 2.060193 118.040388
B(1,3,2) = 1.028075 58.904354
B(1,3,4) = 2.057132 117.865008
B(1,3,37) = 2.042058 117.001317
B(2,1,3) = 1.066511 61.106561
B(2,1,33) = 2.046365 117.248078
B(2,1,34) = 2.064270 118.273945
B(2,3,4) = 2.033360 116.502939
B(2,3,37) = 2.040843 116.931691
B(3,1,33) = 2.046107 117.233287
B(3,1,34) = 2.035780 116.641601
B(3,2,35) = 2.045229 117.182989
B(3,2,36) = 2.049327 117.417774
B(3,4,5) = 2.105641 120.644343
B(3,4,6) = 2.014694 115.433459
B(4,3,37) = 2.041290 116.957276
B(4,6,7) = 2.099507 120.292917
B(4,6,9) = 2.140662 122.650916
B(5,4,6) = 2.160115 123.765469
B(6,7,8) = 1.907068 109.266962
B(6,7,38) = 1.900714 108.902914
B(6,7,39) = 1.915980 109.777583
B(6,9,10) = 1.999695 114.574097
B(6,9,42) = 1.923247 110.193949
B(6,9,43) = 1.930213 110.593072
B(7,6,9) = 2.043003 117.055473
B(7,8,11) = 1.882797 107.876350
B(7,8,40) = 1.906239 109.219441
B(7,8,41) = 1.962358 112.434851
B(8,7,38) = 1.961738 112.399331
B(8,7,39) = 1.893371 108.482149
B(8,11,10) = 2.065946 118.369989
B(8,11,12) = 2.039917 116.878654
B(9,10,11) = 2.023587 115.943023
B(9,10,44) = 1.898938 108.801115
B(9,10,45) = 1.844128 105.660773
B(10,9,42) = 1.850445 106.022702
B(10,9,43) = 1.892655 108.441159
B(10,11,12) = 2.176847 124.724126
B(11,8,40) = 1.930489 110.608880
B(11,8,41) = 1.899155 108.813540
B(11,10,44) = 1.912792 109.594902
B(11,10,45) = 1.918477 109.920638
B(11,12,13) = 2.132825 122.201873
B(11,12,14) = 2.073228 118.787197
B(12,14,15) = 2.046125 117.234351
B(12,14,16) = 2.150537 123.216671
B(13,12,14) = 2.076551 118.977636
B(14,15,20) = 2.105687 120.646980
B(14,15,46) = 2.078952 119.115152
B(14,16,17) = 2.105520 120.637392
B(14,16,18) = 2.121331 121.543288
B(15,14,16) = 2.086427 119.543461
B(15,20,19) = 2.051515 117.543157
B(15,20,21) = 2.151190 123.254114
B(16,18,19) = 2.056963 117.855307
B(16,18,47) = 2.080116 119.181876
B(17,16,18) = 2.054902 117.737183
B(18,19,20) = 2.138537 122.529165
B(18,19,48) = 2.042894 117.049212
B(19,18,47) = 2.145274 122.915149
B(19,20,21) = 2.071332 118.678565
B(20,15,46) = 2.092240 119.876522
B(20,19,48) = 2.101567 120.410902
B(20,21,22) = 2.025630 116.060024
B(20,21,49) = 1.863094 106.747444
B(20,21,50) = 1.883203 107.899575
B(21,22,23) = 2.123813 121.685521
B(21,22,32) = 2.038988 116.825400
B(22,21,49) = 1.968151 112.766738
B(22,21,50) = 1.879224 107.671620
B(22,23,24) = 2.175501 124.647048
B(22,23,28) = 2.039532 116.856587
B(22,32,31) = 2.100181 120.331491
B(23,22,32) = 2.119196 121.420958
B(23,24,25) = 2.115139 121.188553
B(23,24,51) = 2.112886 121.059433
B(23,28,27) = 2.098248 120.220757
B(23,28,29) = 2.101213 120.390628
B(24,23,28) = 2.065648 118.352912
B(24,25,26) = 2.091197 119.816743
B(24,25,52) = 2.085696 119.501559
B(25,24,51) = 2.054793 117.730953
B(25,26,27) = 2.094102 119.983214
B(25,26,53) = 2.090406 119.771417
B(26,25,52) = 2.106281 120.680998
B(26,27,28) = 2.101548 120.409843
B(26,27,54) = 2.128866 121.975018
B(27,26,53) = 2.098669 120.244892
B(27,28,29) = 2.083282 119.363238
B(28,27,54) = 2.052363 117.591731
B(28,29,30) = 2.187227 125.318859
B(28,29,31) = 1.976650 113.253712
B(29,31,32) = 2.222004 127.311467
B(29,31,55) = 2.050277 117.472241
B(30,29,31) = 2.119308 121.427427
B(32,31,55) = 2.009679 115.146153
B(33,1,34) = 2.015879 115.501342
B(35,2,36) = 1.999437 114.559299
B(38,7,39) = 1.884648 107.982398
B(40,8,41) = 1.883231 107.901198
B(42,9,43) = 1.861013 106.628200
B(44,10,45) = 1.858085 106.460449
B(49,21,50) = 1.833614 105.058326
D(1,2,3,4) = 1.885112 108.008953
D(1,2,3,37) = -1.863232 -106.755350
D(1,3,2,35) = -1.909014 -109.378430
D(1,3,2,36) = 1.888036 108.176475
D(1,3,4,5) = 0.164177 9.406626
D(1,3,4,6) = -3.053909 -174.976074
D(2,1,3,4) = -1.844816 -105.700159
D(2,1,3,37) = 1.861171 106.637245
D(2,3,1,33) = -1.879790 -107.704061
D(2,3,1,34) = 1.905447 109.174064
D(2,3,4,5) = -1.006879 -57.689920
D(2,3,4,6) = 2.058221 117.927380
D(3,1,2,35) = 1.858106 106.461612
D(3,1,2,36) = -1.870097 -107.148661
D(3,2,1,33) = 1.879374 107.680191
D(3,2,1,34) = -1.859502 -106.541597
D(3,4,6,7) = 3.117134 178.598611
D(3,4,6,9) = -0.019010 -1.089189
D(4,3,1,33) = 2.558579 146.595779
D(4,3,1,34) = 0.060631 3.473905
D(4,3,2,35) = -0.023902 -1.369477
D(4,3,2,36) = -2.510038 -143.814572
D(4,6,7,8) = -2.284729 -130.905343
D(4,6,7,38) = -0.135901 -7.786554
D(4,6,7,39) = 1.924086 110.241996
D(4,6,9,10) = 3.123511 178.963972
D(4,6,9,42) = -1.074973 -61.591393
D(4,6,9,43) = 0.978232 56.048592
D(5,4,3,37) = 2.741623 157.083411
D(5,4,6,7) = -0.103628 -5.937440
D(5,4,6,9) = 3.043414 174.374760
D(6,4,3,37) = -0.476462 -27.299289
D(6,7,8,11) = -1.169779 -67.023419
D(6,7,8,40) = 0.929372 53.249115
D(6,7,8,41) = 3.019284 172.992210
D(6,9,10,11) = -0.517655 -29.659436
D(6,9,10,44) = 1.647045 94.368748
D(6,9,10,45) = -2.646932 -151.658049
D(7,6,9,10) = -0.012799 -0.733332
D(7,6,9,42) = 2.071903 118.711304
D(7,6,9,43) = -2.158077 -123.648711
D(7,8,11,10) = 0.646233 37.026451
D(7,8,11,12) = -2.526908 -144.781188
D(8,7,6,9) = 0.851712 48.799492
D(8,11,10,9) = 0.170461 9.766678
D(8,11,10,44) = -1.987039 -113.848969
D(8,11,10,45) = 2.259790 129.476415
D(8,11,12,13) = -0.019421 -1.112731
D(8,11,12,14) = -3.123989 -178.991361
D(9,6,7,38) = 3.000540 171.918281
D(9,6,7,39) = -1.222658 -70.053168
D(9,10,11,12) = -2.936892 -168.271536
D(10,11,8,40) = -1.437599 -82.368339
D(10,11,8,41) = 2.779775 159.269381
D(10,11,12,13) = 3.088396 176.952036
D(10,11,12,14) = -0.016172 -0.926594
D(11,8,7,38) = 3.001297 171.961628
D(11,8,7,39) = 0.918593 52.631494
D(11,10,9,42) = -2.642628 -151.411408
D(11,10,9,43) = 1.647744 94.408797
D(11,12,14,15) = 1.633566 93.596440
D(11,12,14,16) = -1.493019 -85.543675
D(12,11,8,40) = 1.672445 95.824021
D(12,11,8,41) = -0.393367 -22.538258
D(12,11,10,44) = 1.188793 68.112818
D(12,11,10,45) = -0.847563 -48.561799
D(12,14,15,20) = -3.008632 -172.381888
D(12,14,15,46) = 0.012369 0.708680
D(12,14,16,17) = -0.009164 -0.525039
D(12,14,16,18) = 3.073604 176.104539
D(13,12,14,15) = -1.472214 -84.351654
D(13,12,14,16) = 1.684386 96.508231
D(14,15,20,19) = -0.102409 -5.867611
D(14,15,20,21) = 2.892099 165.705087
D(14,16,18,19) = -0.025417 -1.456262
D(14,16,18,47) = -3.124473 -179.019092
D(15,14,16,17) = -3.135418 -179.646215
D(15,14,16,18) = -0.052650 -3.016636
D(15,20,19,18) = 0.022693 1.300215
D(15,20,19,48) = -3.140310 -179.926533
D(15,20,21,22) = 0.702946 40.275865
D(15,20,21,49) = 2.913517 166.932204
D(15,20,21,50) = -1.406587 -80.591483
D(16,14,15,20) = 0.118529 6.791219
D(16,14,15,46) = 3.139529 179.881787
D(16,18,19,20) = 0.040481 2.319400
D(16,18,19,48) = -3.080379 -176.492699
D(17,16,18,19) = 3.058993 175.267410
D(17,16,18,47) = -0.040063 -2.295420
D(18,19,20,21) = -2.978749 -170.669743
D(19,20,15,46) = -3.122495 -178.905787
D(19,20,21,22) = -2.587307 -148.241789
D(19,20,21,49) = -0.376737 -21.585450
D(19,20,21,50) = 1.586345 90.890863
D(20,19,18,47) = 3.137834 179.784620
D(20,21,22,23) = 2.080425 119.199547
D(20,21,22,32) = -1.112858 -63.762043
D(21,20,15,46) = -0.127987 -7.333090
D(21,20,19,48) = 0.141433 8.103509
D(21,22,23,24) = 0.045043 2.580781
D(21,22,23,28) = 3.109155 178.141476
D(21,22,32,31) = 3.086338 176.834126
D(22,23,24,25) = 3.048074 174.641785
D(22,23,24,51) = -0.063720 -3.650885
D(22,23,28,27) = -3.076586 -176.275390
D(22,23,28,29) = 0.032824 1.880700
D(22,32,31,29) = 0.150321 8.612744
D(22,32,31,55) = -3.046198 -174.534301
D(23,22,21,49) = -0.076456 -4.380582
D(23,22,21,50) = -2.091097 -119.811058
D(23,22,32,31) = -0.106798 -6.119071
D(23,24,25,26) = 0.014826 0.849443
D(23,24,25,52) = -3.132045 -179.452972
D(23,28,27,26) = 0.030090 1.724007
D(23,28,27,54) = 3.141570 179.998690
D(23,28,29,30) = 3.138587 179.827786
D(23,28,29,31) = -0.002749 -0.157492
D(24,23,22,32) = -3.042494 -174.322061
D(24,23,28,27) = -0.007414 -0.424774
D(24,23,28,29) = 3.101997 177.731316
D(24,25,26,27) = 0.008005 0.458631
D(24,25,26,53) = -3.129216 -179.290854
D(25,24,23,28) = -0.014970 -0.857742
D(25,26,27,28) = -0.030382 -1.740781
D(25,26,27,54) = -3.140513 -179.938168
D(26,25,24,51) = 3.127580 179.197120
D(26,27,28,29) = -3.079651 -176.450987
D(27,26,25,52) = -3.128247 -179.235325
D(27,28,29,30) = -0.034913 -2.000386
D(27,28,29,31) = 3.106936 178.014337
D(28,23,22,32) = 0.021618 1.238634
D(28,23,24,51) = -3.126765 -179.150412
D(28,27,26,53) = 3.106817 178.007506
D(28,29,31,32) = -0.089705 -5.139731
D(28,29,31,55) = 3.107929 178.071199
D(29,28,27,54) = 0.031829 1.823695
D(30,29,31,32) = 3.052133 174.874346
D(30,29,31,55) = -0.033418 -1.914723
D(32,22,21,49) = 3.013448 172.657828
D(32,22,21,50) = 0.998806 57.227352
D(33,1,2,35) = -2.545706 -145.858197
D(33,1,2,36) = 0.009277 0.531530
D(33,1,3,37) = -0.018619 -1.066816
D(34,1,2,35) = -0.001396 -0.079985
D(34,1,2,36) = 2.553587 146.309741
D(34,1,3,37) = -2.516567 -144.188690
D(35,2,3,37) = 2.510939 143.866220
D(36,2,3,37) = 0.024803 1.421125
D(38,7,8,40) = -1.182737 -67.765839
D(38,7,8,41) = 0.907174 51.977257
D(39,7,8,40) = 3.017745 172.904027
D(39,7,8,41) = -1.175529 -67.352877
D(42,9,10,44) = -0.477927 -27.383224
D(42,9,10,45) = 1.511280 86.589979
D(43,9,10,44) = -2.470741 -141.563019
D(43,9,10,45) = -0.481533 -27.589816
D(47,18,19,48) = 0.016974 0.972521
D(51,24,25,52) = -0.019291 -1.105296
D(52,25,26,53) = 0.017718 1.015190
D(53,26,27,54) = -0.003314 -0.189881
R(15,32) = 5.713950 3.023692
Current energy : -1464.3211321728
Energy change for the previous step:
Projected : -0.0024695318
Actual : -0.0004457990
Energy ratio indicates iffy step: Trust radius decreased to 1.250e-01.
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 5 4
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.12500
Iter |step| alpha rfo_root
------------------------------------------------
0 6.07534 1.00000 1
1 2.63927 1.70815 1
2 1.10680 2.62047 1
3 0.53719 3.65284 1
4 0.32452 5.11075 1
5 0.22534 7.91702 1
6 0.16985 13.43581 1
7 0.13967 21.07691 1
8 0.12739 26.44646 1
9 0.12508 27.68775 1
10 0.12500 27.73275 1
------------------------------------------------
Norm of target step-size 0.12500
Projected energy change by RFO approximation: -0.0058393036
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.482197 0.025219 0.002166 1.484363
2 R(1,3) = 1.498855 0.004954 0.000372 1.499227
3 R(1,33) = 1.076186 -0.005294 0.000497 1.076683
4 R(1,34) = 1.069066 0.019761 0.002796 1.071862
5 R(2,3) = 1.515455 -0.001871 -0.002286 1.513169
6 R(2,35) = 1.075963 -0.010383 -0.000069 1.075895
7 R(2,36) = 1.072753 0.016514 0.002631 1.075384
8 R(3,4) = 1.497059 0.029336 0.005838 1.502897
9 R(3,37) = 1.072925 -0.019211 -0.000124 1.072800
10 R(4,5) = 1.210093 -0.152581 -0.012993 1.197100
11 R(4,6) = 1.354940 0.037410 0.006199 1.361139
12 R(6,7) = 1.453269 -0.011693 -0.000657 1.452613
13 R(6,9) = 1.455047 0.012590 0.000430 1.455477
14 R(7,8) = 1.511200 0.010295 0.000955 1.512154
15 R(7,38) = 1.072549 0.023651 0.002995 1.075545
16 R(7,39) = 1.086914 0.003369 0.000785 1.087699
17 R(8,11) = 1.458284 0.007694 -0.000907 1.457377
18 R(8,40) = 1.086082 0.006983 0.001134 1.087216
19 R(8,41) = 1.076779 -0.007025 0.000482 1.077260
20 R(9,10) = 1.547943 -0.013458 -0.003122 1.544822
21 R(9,42) = 1.083085 0.006710 0.001398 1.084483
22 R(9,43) = 1.082509 -0.005905 0.000469 1.082978
23 R(10,11) = 1.466615 -0.049806 -0.003498 1.463117
24 R(10,44) = 1.081525 0.013293 0.001635 1.083160
25 R(10,45) = 1.080555 0.006325 0.001127 1.081682
26 R(11,12) = 1.352978 0.008772 0.005396 1.358374
27 R(12,13) = 1.192659 0.056831 0.002204 1.194863
28 R(12,14) = 1.512967 -0.010763 -0.000673 1.512294
29 R(14,15) = 1.387604 0.023530 0.003627 1.391231
30 R(14,16) = 1.367486 0.031496 0.003449 1.370934
31 R(15,20) = 1.387449 0.006312 -0.001685 1.385764
32 R(15,46) = 1.070963 -0.007449 -0.000261 1.070703
33 R(16,17) = 1.327915 0.002015 0.001005 1.328920
34 R(16,18) = 1.379793 -0.004847 0.001169 1.380963
35 R(18,19) = 1.379797 0.013435 0.001663 1.381460
36 R(18,47) = 1.072921 0.002903 0.000568 1.073488
37 R(19,20) = 1.389930 0.008431 0.002405 1.392335
38 R(19,48) = 1.076449 0.001759 0.000065 1.076514
39 R(20,21) = 1.525446 0.001108 0.001292 1.526738
40 R(21,22) = 1.520915 -0.028289 -0.001095 1.519820
41 R(21,49) = 1.076132 0.011523 0.001850 1.077981
42 R(21,50) = 1.086027 -0.002362 0.000123 1.086150
43 R(22,23) = 1.476963 -0.017114 -0.002721 1.474243
44 R(22,32) = 1.266798 -0.046189 -0.000204 1.266594
45 R(23,24) = 1.405160 -0.055704 -0.001939 1.403221
46 R(23,28) = 1.388801 0.043778 0.002980 1.391781
47 R(24,25) = 1.373404 0.026994 0.002482 1.375887
48 R(24,51) = 1.068137 0.023751 0.002123 1.070260
49 R(25,26) = 1.386760 0.058287 0.004918 1.391678
50 R(25,52) = 1.076203 -0.010186 -0.000591 1.075612
51 R(26,27) = 1.377427 -0.041425 -0.001259 1.376168
52 R(26,53) = 1.074819 -0.000281 0.000056 1.074875
53 R(27,28) = 1.394151 -0.010369 0.000836 1.394988
54 R(27,54) = 1.070298 0.017881 0.001617 1.071916
55 R(28,29) = 1.478939 -0.031983 -0.004415 1.474524
56 R(29,30) = 1.191254 0.065513 0.004968 1.196222
57 R(29,31) = 1.356654 0.031340 0.001032 1.357686
58 R(31,32) = 1.338001 0.051218 0.007414 1.345415
59 R(31,55) = 0.992753 -0.008347 -0.000575 0.992178
60 B(1,2,3) = 59.989084 -0.000024 0.022110 60.011195
61 B(1,2,35) = 118.952156 -0.000056 -0.172731 118.779426
62 B(1,2,36) = 118.040388 0.000050 0.182244 118.222632
63 B(1,3,2) = 58.904354 0.000088 0.136676 59.041030
64 B(1,3,4) = 117.865008 -0.000124 -0.302742 117.562265
65 B(1,3,37) = 117.001317 -0.000055 -0.042028 116.959289
66 B(2,1,3) = 61.106561 -0.000065 -0.158786 60.947776
67 B(2,1,33) = 117.248078 0.000056 0.238416 117.486493
68 B(2,1,34) = 118.273945 0.000003 0.055715 118.329661
69 B(2,3,4) = 116.502939 -0.000118 -0.244182 116.258756
70 B(2,3,37) = 116.931691 -0.000060 -0.078682 116.853009
71 B(3,1,33) = 117.233287 -0.000005 0.031211 117.264498
72 B(3,1,34) = 116.641601 0.000017 0.036326 116.677927
73 B(3,2,35) = 117.182989 -0.000012 -0.034008 117.148982
74 B(3,2,36) = 117.417774 -0.000010 0.010998 117.428772
75 B(3,4,5) = 120.644343 -0.000219 -0.271547 120.372796
76 B(3,4,6) = 115.433459 0.001423 2.037426 117.470885
77 B(4,3,37) = 116.957276 0.000184 0.353545 117.310821
78 B(4,6,7) = 120.292917 -0.000653 -0.779066 119.513851
79 B(4,6,9) = 122.650916 0.000752 0.883031 123.533947
80 B(5,4,6) = 123.765469 -0.001191 -1.727027 122.038442
81 B(6,7,8) = 109.266962 -0.000183 -0.566675 108.700287
82 B(6,7,38) = 108.902914 -0.000006 -0.003979 108.898935
83 B(6,7,39) = 109.777583 0.000071 0.247200 110.024783
84 B(6,9,10) = 114.574097 0.000181 0.427297 115.001394
85 B(6,9,42) = 110.193949 -0.000089 -0.245593 109.948355
86 B(6,9,43) = 110.593072 -0.000024 -0.155861 110.437211
87 B(7,6,9) = 117.055473 -0.000099 -0.103970 116.951503
88 B(7,8,11) = 107.876350 0.000076 0.460113 108.336462
89 B(7,8,40) = 109.219441 0.000078 0.121322 109.340763
90 B(7,8,41) = 112.434851 -0.000114 -0.397303 112.037548
91 B(8,7,38) = 112.399331 0.000054 0.049547 112.448878
92 B(8,7,39) = 108.482149 0.000115 0.355731 108.837880
93 B(8,11,10) = 118.369989 0.000082 -0.039160 118.330829
94 B(8,11,12) = 116.878654 0.000856 1.340906 118.219560
95 B(9,10,11) = 115.943023 -0.000151 -0.406237 115.536786
96 B(9,10,44) = 108.801115 0.000076 0.234049 109.035164
97 B(9,10,45) = 105.660773 0.000122 0.230151 105.890925
98 B(10,9,42) = 106.022702 -0.000020 0.085449 106.108150
99 B(10,9,43) = 108.441159 -0.000129 -0.282027 108.159132
100 B(10,11,12) = 124.724126 -0.000936 -1.298150 123.425976
101 B(11,8,40) = 110.608880 -0.000069 -0.228941 110.379939
102 B(11,8,41) = 108.813540 0.000006 -0.044184 108.769357
103 B(11,10,44) = 109.594902 0.000057 0.108534 109.703436
104 B(11,10,45) = 109.920638 -0.000089 -0.182301 109.738337
105 B(11,12,13) = 122.201873 0.000590 0.686627 122.888500
106 B(11,12,14) = 118.787197 -0.001041 -1.418641 117.368556
107 B(12,14,15) = 117.234351 0.000700 1.061875 118.296226
108 B(12,14,16) = 123.216671 -0.000371 -0.338589 122.878081
109 B(13,12,14) = 118.977636 0.000453 0.734361 119.711997
110 B(14,15,20) = 120.646980 0.000250 0.611469 121.258449
111 B(14,15,46) = 119.115152 -0.000184 -0.477018 118.638134
112 B(14,16,17) = 120.637392 -0.000496 -0.848558 119.788834
113 B(14,16,18) = 121.543288 0.000024 0.060817 121.604105
114 B(15,14,16) = 119.543461 -0.000328 -0.723307 118.820154
115 B(15,20,19) = 117.543157 0.000075 0.260224 117.803380
116 B(15,20,21) = 123.254114 0.000055 -0.051237 123.202877
117 B(16,18,19) = 117.855307 0.000308 0.663504 118.518811
118 B(16,18,47) = 119.181876 -0.000002 0.108528 119.290404
119 B(17,16,18) = 117.737183 0.000479 0.807879 118.545063
120 B(18,19,20) = 122.529165 -0.000296 -0.784976 121.744189
121 B(18,19,48) = 117.049212 0.000375 0.924101 117.973313
122 B(19,18,47) = 122.915149 -0.000300 -0.756996 122.158154
123 B(19,20,21) = 118.678565 -0.000108 -0.167881 118.510683
124 B(20,15,46) = 119.876522 -0.000026 -0.033534 119.842988
125 B(20,19,48) = 120.410902 -0.000077 -0.134647 120.276255
126 B(20,21,22) = 116.060024 0.000185 0.096272 116.156296
127 B(20,21,49) = 106.747444 0.000209 0.733671 107.481115
128 B(20,21,50) = 107.899575 -0.000010 -0.118922 107.780654
129 B(21,22,23) = 121.685521 0.000284 0.056769 121.742290
130 B(21,22,32) = 116.825400 -0.000268 -0.176162 116.649238
131 B(22,21,49) = 112.766738 -0.000495 -1.314366 111.452372
132 B(22,21,50) = 107.671620 0.000017 0.409449 108.081069
133 B(22,23,24) = 124.647048 -0.000229 -0.332349 124.314699
134 B(22,23,28) = 116.856587 0.000311 0.468203 117.324790
135 B(22,32,31) = 120.331491 -0.000135 -0.360453 119.971038
136 B(23,22,32) = 121.420958 -0.000015 0.129868 121.550826
137 B(23,24,25) = 121.188553 -0.000296 -0.224487 120.964066
138 B(23,24,51) = 121.059433 -0.000012 -0.184210 120.875223
139 B(23,28,27) = 120.220757 0.000417 0.399662 120.620419
140 B(23,28,29) = 120.390628 -0.000212 -0.551419 119.839209
141 B(24,23,28) = 118.352912 -0.000075 -0.126586 118.226326
142 B(24,25,26) = 119.816743 0.000337 0.344234 120.160977
143 B(24,25,52) = 119.501559 -0.000113 0.124565 119.626124
144 B(25,24,51) = 117.730953 0.000310 0.414315 118.145268
145 B(25,26,27) = 119.983214 -0.000152 -0.215997 119.767217
146 B(25,26,53) = 119.771417 0.000161 0.072588 119.844005
147 B(26,25,52) = 120.680998 -0.000224 -0.468734 120.212264
148 B(26,27,28) = 120.409843 -0.000228 -0.170883 120.238961
149 B(26,27,54) = 121.975018 -0.000050 -0.273098 121.701920
150 B(27,26,53) = 120.244892 -0.000009 0.143403 120.388295
151 B(27,28,29) = 119.363238 -0.000204 0.151567 119.514806
152 B(28,27,54) = 117.591731 0.000280 0.448906 118.040637
153 B(28,29,30) = 125.318859 -0.000199 -0.348297 124.970563
154 B(28,29,31) = 113.253712 -0.000078 0.505795 113.759507
155 B(29,31,32) = 127.311467 0.000152 -0.143227 127.168239
156 B(29,31,55) = 117.472241 -0.000060 0.175672 117.647914
157 B(30,29,31) = 121.427427 0.000277 -0.157520 121.269907
158 B(32,31,55) = 115.146153 -0.000091 -0.031254 115.114899
159 B(33,1,34) = 115.501342 -0.000020 -0.167043 115.334299
160 B(35,2,36) = 114.559299 0.000025 -0.001354 114.557945
161 B(38,7,39) = 107.982398 -0.000047 -0.065726 107.916672
162 B(40,8,41) = 107.901198 0.000019 0.077950 107.979147
163 B(42,9,43) = 106.628200 0.000076 0.166924 106.795123
164 B(44,10,45) = 106.460449 -0.000004 0.051938 106.512387
165 B(49,21,50) = 105.058326 0.000103 0.238482 105.296808
166 D(1,2,3,4) = 108.008953 -0.000015 -0.206989 107.801964
167 D(1,2,3,37) = -106.755350 0.000002 -0.033838 -106.789188
168 D(1,3,2,35) = -109.378430 0.000016 0.185751 -109.192679
169 D(1,3,2,36) = 108.176475 0.000013 0.223255 108.399730
170 D(1,3,4,5) = 9.406626 -0.000006 -0.160147 9.246479
171 D(1,3,4,6) = -174.976074 0.000024 0.355428 -174.620646
172 D(2,1,3,4) = -105.700159 0.000012 0.103362 -105.596798
173 D(2,1,3,37) = 106.637245 -0.000004 -0.027834 106.609412
174 D(2,3,1,33) = -107.704061 -0.000011 -0.215304 -107.919366
175 D(2,3,1,34) = 109.174064 -0.000006 -0.002358 109.171706
176 D(2,3,4,5) = -57.689920 -0.000011 -0.136618 -57.826538
177 D(2,3,4,6) = 117.927380 0.000019 0.378957 118.306337
178 D(3,1,2,35) = 106.461612 0.000000 0.043155 106.504768
179 D(3,1,2,36) = -107.148661 0.000010 0.058271 -107.090390
180 D(3,2,1,33) = 107.680191 -0.000012 -0.120153 107.560038
181 D(3,2,1,34) = -106.541597 0.000002 0.042427 -106.499171
182 D(3,4,6,7) = 178.598611 -0.000002 -0.174775 178.423836
183 D(3,4,6,9) = -1.089189 -0.000006 -0.173240 -1.262429
184 D(4,3,1,33) = 146.595779 0.000001 -0.111943 146.483836
185 D(4,3,1,34) = 3.473905 0.000006 0.101003 3.574908
186 D(4,3,2,35) = -1.369477 0.000001 -0.021238 -1.390715
187 D(4,3,2,36) = -143.814572 -0.000002 0.016266 -143.798306
188 D(4,6,7,8) = -130.905343 -0.000012 -0.118534 -131.023877
189 D(4,6,7,38) = -7.786554 -0.000024 -0.417745 -8.204299
190 D(4,6,7,39) = 110.241996 -0.000028 -0.356139 109.885858
191 D(4,6,9,10) = 178.963972 0.000008 0.067149 179.031121
192 D(4,6,9,42) = -61.591393 0.000015 0.287954 -61.303438
193 D(4,6,9,43) = 56.048592 0.000021 0.247609 56.296202
194 D(5,4,3,37) = 157.083411 -0.000008 -0.156872 156.926539
195 D(5,4,6,7) = -5.937440 0.000041 0.425334 -5.512106
196 D(5,4,6,9) = 174.374760 0.000038 0.426869 174.801629
197 D(6,4,3,37) = -27.299289 0.000022 0.358703 -26.940586
198 D(6,7,8,11) = -67.023419 -0.000003 -0.024089 -67.047507
199 D(6,7,8,40) = 53.249115 -0.000001 0.044163 53.293278
200 D(6,7,8,41) = 172.992210 0.000000 -0.029477 172.962734
201 D(6,9,10,11) = -29.659436 -0.000034 -0.460294 -30.119730
202 D(6,9,10,44) = 94.368748 -0.000028 -0.425510 93.943238
203 D(6,9,10,45) = -151.658049 -0.000007 -0.141690 -151.799739
204 D(7,6,9,10) = -0.733332 0.000005 0.070741 -0.662590
205 D(7,6,9,42) = 118.711304 0.000012 0.291547 119.002851
206 D(7,6,9,43) = -123.648711 0.000017 0.251202 -123.397510
207 D(7,8,11,10) = 37.026451 -0.000004 -0.113740 36.912711
208 D(7,8,11,12) = -144.781188 0.000009 -0.013189 -144.794377
209 D(8,7,6,9) = 48.799492 -0.000007 -0.116749 48.682744
210 D(8,11,10,9) = 9.766678 0.000030 0.508004 10.274682
211 D(8,11,10,44) = -113.848969 0.000021 0.410460 -113.438509
212 D(8,11,10,45) = 129.476415 0.000027 0.390154 129.866569
213 D(8,11,12,13) = -1.112731 -0.000000 0.006957 -1.105774
214 D(8,11,12,14) = -178.991361 -0.000013 -0.082194 -179.073555
215 D(9,6,7,38) = 171.918281 -0.000020 -0.415960 171.502322
216 D(9,6,7,39) = -70.053168 -0.000024 -0.354354 -70.407522
217 D(9,10,11,12) = -168.271536 0.000007 0.348537 -167.922999
218 D(10,11,8,40) = -82.368339 -0.000027 -0.409993 -82.778332
219 D(10,11,8,41) = 159.269381 -0.000024 -0.343502 158.925879
220 D(10,11,12,13) = 176.952036 0.000019 0.141753 177.093789
221 D(10,11,12,14) = -0.926594 0.000005 0.052601 -0.873992
222 D(11,8,7,38) = 171.961628 0.000020 0.337580 172.299208
223 D(11,8,7,39) = 52.631494 0.000008 0.152517 52.784011
224 D(11,10,9,42) = -151.411408 -0.000031 -0.477843 -151.889251
225 D(11,10,9,43) = 94.408797 -0.000035 -0.581027 93.827770
226 D(11,12,14,15) = 93.596440 0.000049 0.108369 93.704809
227 D(11,12,14,16) = -85.543675 0.000026 0.115613 -85.428062
228 D(12,11,8,40) = 95.824021 -0.000015 -0.309441 95.514580
229 D(12,11,8,41) = -22.538258 -0.000011 -0.242951 -22.781209
230 D(12,11,10,44) = 68.112818 -0.000001 0.250993 68.363811
231 D(12,11,10,45) = -48.561799 0.000005 0.230687 -48.331112
232 D(12,14,15,20) = -172.381888 -0.000096 -0.992247 -173.374135
233 D(12,14,15,46) = 0.708680 -0.000011 0.044597 0.753277
234 D(12,14,16,17) = -0.525039 0.000029 0.094717 -0.430322
235 D(12,14,16,18) = 176.104539 0.000061 0.559523 176.664063
236 D(13,12,14,15) = -84.351654 0.000035 0.021270 -84.330384
237 D(13,12,14,16) = 96.508231 0.000012 0.028514 96.536745
238 D(14,15,20,19) = -5.867611 0.000061 0.801055 -5.066555
239 D(14,15,20,21) = 165.705087 0.000099 1.124177 166.829264
240 D(14,16,18,19) = -1.456262 0.000014 0.055743 -1.400518
241 D(14,16,18,47) = -179.019092 -0.000017 -0.349020 -179.368112
242 D(15,14,16,17) = -179.646215 0.000003 0.087348 -179.558866
243 D(15,14,16,18) = -3.016636 0.000035 0.552155 -2.464481
244 D(15,20,19,18) = 1.300215 -0.000017 -0.234434 1.065782
245 D(15,20,19,48) = -179.926533 0.000003 0.064728 -179.861805
246 D(15,20,21,22) = 40.275865 0.000027 0.889845 41.165710
247 D(15,20,21,49) = 166.932204 -0.000053 -0.185616 166.746587
248 D(15,20,21,50) = -80.591483 -0.000004 0.383831 -80.207652
249 D(16,14,15,20) = 6.791219 -0.000075 -0.996544 5.794675
250 D(16,14,15,46) = 179.881787 0.000011 0.040300 179.922087
251 D(16,18,19,20) = 2.319400 -0.000022 -0.206119 2.113281
252 D(16,18,19,48) = -176.492699 -0.000040 -0.486980 -176.979679
253 D(17,16,18,19) = 175.267410 0.000038 0.461479 175.728889
254 D(17,16,18,47) = -2.295420 0.000007 0.056716 -2.238704
255 D(18,19,20,21) = -170.669743 -0.000055 -0.549983 -171.219725
256 D(19,20,15,46) = -178.905787 -0.000023 -0.218387 -179.124174
257 D(19,20,21,22) = -148.241789 0.000069 1.249228 -146.992561
258 D(19,20,21,49) = -21.585450 -0.000012 0.173767 -21.411683
259 D(19,20,21,50) = 90.890863 0.000037 0.743215 91.634077
260 D(20,19,18,47) = 179.784620 0.000012 0.234844 180.019463
261 D(20,21,22,23) = 119.199547 -0.000031 -0.116185 119.083362
262 D(20,21,22,32) = -63.762043 -0.000026 0.124142 -63.637901
263 D(21,20,15,46) = -7.333090 0.000015 0.104735 -7.228355
264 D(21,20,19,48) = 8.103509 -0.000036 -0.250821 7.852688
265 D(21,22,23,24) = 2.580781 -0.000031 -0.108089 2.472692
266 D(21,22,23,28) = 178.141476 -0.000008 0.034702 178.176178
267 D(21,22,32,31) = 176.834126 0.000036 0.219435 177.053562
268 D(22,23,24,25) = 174.641785 0.000034 0.177826 174.819611
269 D(22,23,24,51) = -3.650885 0.000012 -0.073449 -3.724333
270 D(22,23,28,27) = -176.275390 -0.000014 0.000594 -176.274797
271 D(22,23,28,29) = 1.880700 -0.000009 -0.003512 1.877188
272 D(22,32,31,29) = 8.612744 -0.000048 -0.523811 8.088933
273 D(22,32,31,55) = -174.534301 -0.000039 -0.491110 -175.025411
274 D(23,22,21,49) = -4.380582 -0.000034 -0.078640 -4.459222
275 D(23,22,21,50) = -119.811058 -0.000003 0.107857 -119.703201
276 D(23,22,32,31) = -6.119071 0.000043 0.456972 -5.662098
277 D(23,24,25,26) = 0.849443 -0.000008 -0.019610 0.829833
278 D(23,24,25,52) = -179.452972 -0.000006 -0.006515 -179.459488
279 D(23,28,27,26) = 1.724007 -0.000017 -0.242629 1.481378
280 D(23,28,27,54) = 179.998690 0.000001 -0.054494 179.944196
281 D(23,28,29,30) = 179.827786 0.000002 -0.036867 179.790919
282 D(23,28,29,31) = -0.157492 0.000005 0.003197 -0.154294
283 D(24,23,22,32) = -174.322061 -0.000034 -0.351058 -174.673119
284 D(24,23,28,27) = -0.424774 0.000005 0.122769 -0.302005
285 D(24,23,28,29) = 177.731316 0.000011 0.118664 177.849979
286 D(24,25,26,27) = 0.458631 -0.000004 -0.100242 0.358388
287 D(24,25,26,53) = -179.290854 -0.000003 -0.098931 -179.389786
288 D(25,24,23,28) = -0.857742 0.000007 0.009692 -0.848051
289 D(25,26,27,28) = -1.740781 0.000018 0.237428 -1.503353
290 D(25,26,27,54) = -179.938168 -0.000002 0.029505 -179.908663
291 D(26,25,24,51) = 179.197120 0.000012 0.215418 179.412538
292 D(26,27,28,29) = -176.450987 -0.000022 -0.225574 -176.676561
293 D(27,26,25,52) = -179.235325 -0.000005 -0.115258 -179.350582
294 D(27,28,29,30) = -2.000386 0.000010 -0.036173 -2.036559
295 D(27,28,29,31) = 178.014337 0.000013 0.003891 178.018228
296 D(28,23,22,32) = 1.238634 -0.000012 -0.208267 1.030367
297 D(28,23,24,51) = -179.150412 -0.000014 -0.241583 -179.391995
298 D(28,27,26,53) = 178.007506 0.000018 0.235924 178.243430
299 D(28,29,31,32) = -5.139731 0.000024 0.254079 -4.885652
300 D(28,29,31,55) = 178.071199 0.000015 0.226623 178.297822
301 D(29,28,27,54) = 1.823695 -0.000004 -0.037439 1.786256
302 D(30,29,31,32) = 174.874346 0.000027 0.292527 175.166873
303 D(30,29,31,55) = -1.914723 0.000018 0.265070 -1.649653
304 D(32,22,21,49) = 172.657828 -0.000030 0.161687 172.819515
305 D(32,22,21,50) = 57.227352 0.000002 0.348184 57.575536
306 D(33,1,2,35) = -145.858197 -0.000012 -0.076998 -145.935195
307 D(33,1,2,36) = 0.531530 -0.000002 -0.061882 0.469648
308 D(33,1,3,37) = -1.066816 -0.000014 -0.243138 -1.309954
309 D(34,1,2,35) = -0.079985 0.000002 0.085582 0.005597
310 D(34,1,2,36) = 146.309741 0.000012 0.100698 146.410439
311 D(34,1,3,37) = -144.188690 -0.000010 -0.030192 -144.218882
312 D(35,2,3,37) = 143.866220 0.000018 0.151913 144.018133
313 D(36,2,3,37) = 1.421125 0.000015 0.189417 1.610542
314 D(38,7,8,40) = -67.765839 0.000022 0.405832 -67.360007
315 D(38,7,8,41) = 51.977257 0.000023 0.332192 52.309449
316 D(39,7,8,40) = 172.904027 0.000010 0.220769 173.124797
317 D(39,7,8,41) = -67.352877 0.000011 0.147129 -67.205748
318 D(42,9,10,44) = -27.383224 -0.000025 -0.443059 -27.826283
319 D(42,9,10,45) = 86.589979 -0.000004 -0.159238 86.430741
320 D(43,9,10,44) = -141.563019 -0.000029 -0.546243 -142.109262
321 D(43,9,10,45) = -27.589816 -0.000008 -0.262422 -27.852239
322 D(47,18,19,48) = 0.972521 -0.000005 -0.046018 0.926503
323 D(51,24,25,52) = -1.105296 0.000014 0.228513 -0.876783
324 D(52,25,26,53) = 1.015190 -0.000005 -0.113947 0.901243
325 D(53,26,27,54) = -0.189881 -0.000002 0.028001 -0.161880
326 R(15,32) = 3.023692 0.021632 0.000734 3.024427
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
6 -1464.32113217 -4.46e-04 1.87e-02 3.14e-03 o 3.56e-02 6.92e-03 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6852660553 44.0274775581 29.9470564824
C 20.8897460147 44.4968137130 29.2174777583
C 20.7038806941 43.0220539427 29.5007052546
C 20.3569843072 42.1570954975 28.3216342494
O 19.3796155582 42.3863117624 27.6695154521
N 21.2330852065 41.1705026888 27.9872953632
C 20.9253292714 40.2863250691 26.8766200706
C 21.1282000428 38.8563886727 27.3246559027
C 22.4849390225 40.9343162750 28.6912070382
C 23.3184019361 39.7468067257 28.1605145327
N 22.5497837049 38.6503571829 27.5708227734
C 23.0840382166 37.4374672028 27.2730808303
O 22.4364250945 36.5322499225 26.8384819798
C 24.5561215746 37.2377900048 27.5561586709
C 24.9233404641 36.6815066262 28.7773154150
C 25.5395479261 37.5964065293 26.6708745429
F 25.2107973659 38.1375620872 25.5024987006
C 26.8781248565 37.4647493651 26.9838214936
C 27.2192168650 36.9854476651 28.2337642343
C 26.2531441385 36.5957990147 29.1576011520
C 26.6960709723 36.2711139794 30.5821447361
C 25.9083362886 35.1861530020 31.2978162446
C 26.5492586699 33.9446615104 31.7682506315
C 27.9202229396 33.6690266273 31.6520130808
C 28.4638600489 32.5343695540 32.2088576400
C 27.6515203303 31.6293217852 32.8854378821
C 26.3004304530 31.8692317915 32.9895359663
C 25.7492145821 33.0301929581 32.4470227982
C 24.3127479226 33.3072319717 32.6315068945
O 23.5422778380 32.5862456868 33.1949798202
N 23.9096109317 34.4867223544 32.0933662167
N 24.6839157655 35.4243422397 31.5176384187
H 19.6293861978 44.2382545492 31.0014269978
H 18.7465313751 44.0236954742 29.4297065862
H 20.7843158002 44.8176413989 28.1959575898
H 21.6505331486 45.0158337652 29.7726998397
H 21.3279568340 42.5920109571 30.2599763587
H 19.9182848119 40.4753082313 26.5495976679
H 21.5921207345 40.4908057861 26.0419547458
H 20.5571219546 38.6790956065 28.2326617244
H 20.7990814675 38.1493918609 26.5814693975
H 23.1230316895 41.8078516713 28.6145489669
H 22.3009427073 40.7728031985 29.7461482443
H 24.0399672358 40.1150078787 27.4414821887
H 23.8857288453 39.3818265308 29.0060710253
H 24.1529613454 36.4036575103 29.4670405231
H 27.6173731921 37.7666941682 26.2663824550
H 28.2643163841 36.9330423600 28.4865558610
H 27.7479657327 36.0377495464 30.5489414309
H 26.6231617076 37.1827572432 31.1680738744
H 28.5760288854 34.3477168102 31.1472806879
H 29.5190932861 32.3487310834 32.1141838712
H 28.0831354853 30.7494865324 33.3269756494
H 25.6464730480 31.1939865753 33.5046931810
H 22.9474290734 34.7190022959 32.1617019066
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.685266055263 44.027477558089 29.947056482369
C 20.889746014712 44.496813712951 29.217477758275
C 20.703880694108 43.022053942688 29.500705254604
C 20.356984307198 42.157095497531 28.321634249412
O 19.379615558189 42.386311762417 27.669515452066
N 21.233085206534 41.170502688841 27.987295363243
C 20.925329271432 40.286325069108 26.876620070586
C 21.128200042811 38.856388672690 27.324655902718
C 22.484939022458 40.934316275035 28.691207038173
C 23.318401936093 39.746806725732 28.160514532676
N 22.549783704872 38.650357182885 27.570822773382
C 23.084038216624 37.437467202822 27.273080830330
O 22.436425094467 36.532249922471 26.838481979771
C 24.556121574612 37.237790004763 27.556158670891
C 24.923340464104 36.681506626244 28.777315414992
C 25.539547926133 37.596406529333 26.670874542874
F 25.210797365871 38.137562087163 25.502498700641
C 26.878124856505 37.464749365139 26.983821493563
C 27.219216865001 36.985447665088 28.233764234295
C 26.253144138549 36.595799014667 29.157601151975
C 26.696070972303 36.271113979433 30.582144736119
C 25.908336288641 35.186153001953 31.297816244612
C 26.549258669852 33.944661510416 31.768250631473
C 27.920222939647 33.669026627343 31.652013080750
C 28.463860048864 32.534369553951 32.208857640043
C 27.651520330278 31.629321785216 32.885437882090
C 26.300430452981 31.869231791472 32.989535966304
C 25.749214582097 33.030192958085 32.447022798208
C 24.312747922585 33.307231971727 32.631506894524
O 23.542277837964 32.586245686751 33.194979820227
N 23.909610931749 34.486722354378 32.093366216747
N 24.683915765543 35.424342239652 31.517638418705
H 19.629386197767 44.238254549184 31.001426997794
H 18.746531375073 44.023695474248 29.429706586196
H 20.784315800162 44.817641398906 28.195957589817
H 21.650533148619 45.015833765210 29.772699839717
H 21.327956833962 42.592010957117 30.259976358682
H 19.918284811944 40.475308231320 26.549597667877
H 21.592120734471 40.490805786051 26.041954745770
H 20.557121954606 38.679095606510 28.232661724439
H 20.799081467495 38.149391860895 26.581469397522
H 23.123031689459 41.807851671308 28.614548966865
H 22.300942707283 40.772803198491 29.746148244282
H 24.039967235808 40.115007878692 27.441482188686
H 23.885728845270 39.381826530827 29.006071025304
H 24.152961345360 36.403657510262 29.467040523106
H 27.617373192072 37.766694168215 26.266382455024
H 28.264316384137 36.933042360008 28.486555861019
H 27.747965732689 36.037749546441 30.548941430868
H 26.623161707618 37.182757243180 31.168073874421
H 28.576028885405 34.347716810186 31.147280687864
H 29.519093286082 32.348731083374 32.114183871167
H 28.083135485288 30.749486532352 33.326975649367
H 25.646473048001 31.193986575292 33.504693180955
H 22.947429073388 34.719002295900 32.161701906619
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:24:37 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.685266055263 44.027477558089 29.947056482369 12.000000000000
C 20.889746014712 44.496813712951 29.217477758275 12.000000000000
C 20.703880694108 43.022053942688 29.500705254604 12.000000000000
C 20.356984307198 42.157095497531 28.321634249412 12.000000000000
O 19.379615558189 42.386311762417 27.669515452066 15.994914619560
N 21.233085206534 41.170502688841 27.987295363243 14.003074004780
C 20.925329271432 40.286325069108 26.876620070586 12.000000000000
C 21.128200042811 38.856388672690 27.324655902718 12.000000000000
C 22.484939022458 40.934316275035 28.691207038173 12.000000000000
C 23.318401936093 39.746806725732 28.160514532676 12.000000000000
N 22.549783704872 38.650357182885 27.570822773382 14.003074004780
C 23.084038216624 37.437467202822 27.273080830330 12.000000000000
O 22.436425094467 36.532249922471 26.838481979771 15.994914619560
C 24.556121574612 37.237790004763 27.556158670891 12.000000000000
C 24.923340464104 36.681506626244 28.777315414992 12.000000000000
C 25.539547926133 37.596406529333 26.670874542874 12.000000000000
F 25.210797365871 38.137562087163 25.502498700641 18.998403224000
C 26.878124856505 37.464749365139 26.983821493563 12.000000000000
C 27.219216865001 36.985447665088 28.233764234295 12.000000000000
C 26.253144138549 36.595799014667 29.157601151975 12.000000000000
C 26.696070972303 36.271113979433 30.582144736119 12.000000000000
C 25.908336288641 35.186153001953 31.297816244612 12.000000000000
C 26.549258669852 33.944661510416 31.768250631473 12.000000000000
C 27.920222939647 33.669026627343 31.652013080750 12.000000000000
C 28.463860048864 32.534369553951 32.208857640043 12.000000000000
C 27.651520330278 31.629321785216 32.885437882090 12.000000000000
C 26.300430452981 31.869231791472 32.989535966304 12.000000000000
C 25.749214582097 33.030192958085 32.447022798208 12.000000000000
C 24.312747922585 33.307231971727 32.631506894524 12.000000000000
O 23.542277837964 32.586245686751 33.194979820227 15.994914619560
N 23.909610931749 34.486722354378 32.093366216747 14.003074004780
N 24.683915765543 35.424342239652 31.517638418705 14.003074004780
H 19.629386197767 44.238254549184 31.001426997794 1.007825032070
H 18.746531375073 44.023695474248 29.429706586196 1.007825032070
H 20.784315800162 44.817641398906 28.195957589817 1.007825032070
H 21.650533148619 45.015833765210 29.772699839717 1.007825032070
H 21.327956833962 42.592010957117 30.259976358682 1.007825032070
H 19.918284811944 40.475308231320 26.549597667877 1.007825032070
H 21.592120734471 40.490805786051 26.041954745770 1.007825032070
H 20.557121954606 38.679095606510 28.232661724439 1.007825032070
H 20.799081467495 38.149391860895 26.581469397522 1.007825032070
H 23.123031689459 41.807851671308 28.614548966865 1.007825032070
H 22.300942707283 40.772803198491 29.746148244282 1.007825032070
H 24.039967235808 40.115007878692 27.441482188686 1.007825032070
H 23.885728845270 39.381826530827 29.006071025304 1.007825032070
H 24.152961345360 36.403657510262 29.467040523106 1.007825032070
H 27.617373192072 37.766694168215 26.266382455024 1.007825032070
H 28.264316384137 36.933042360008 28.486555861019 1.007825032070
H 27.747965732689 36.037749546441 30.548941430868 1.007825032070
H 26.623161707618 37.182757243180 31.168073874421 1.007825032070
H 28.576028885405 34.347716810186 31.147280687864 1.007825032070
H 29.519093286082 32.348731083374 32.114183871167 1.007825032070
H 28.083135485288 30.749486532352 33.326975649367 1.007825032070
H 25.646473048001 31.193986575292 33.504693180955 1.007825032070
H 22.947429073388 34.719002295900 32.161701906619 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00168 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 50.46821 B = 0.40902 C = 0.40670 [MHz]
Nuclear repulsion = 3020.454470131170183
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2196895031E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1464.30199811119201 -1.46430e+03 5.63868e-04
@DF-RHF iter 1: -1464.32394889231546 -2.19508e-02 8.00312e-05
@DF-RHF iter 2: -1464.32485122945627 -9.02337e-04 3.37959e-05 DIIS
@DF-RHF iter 3: -1464.32497008030646 -1.18851e-04 1.82889e-05 DIIS
@DF-RHF iter 4: -1464.32500796617114 -3.78859e-05 3.21558e-06 DIIS
@DF-RHF iter 5: -1464.32500957513594 -1.60896e-06 1.37190e-06 DIIS
@DF-RHF iter 6: -1464.32500999743911 -4.22303e-07 4.16937e-07 DIIS
@DF-RHF iter 7: -1464.32501004217897 -4.47399e-08 1.52102e-07 DIIS
@DF-RHF iter 8: -1464.32501004792107 -5.74209e-09 6.16668e-08 DIIS
@DF-RHF iter 9: -1464.32501004908499 -1.16393e-09 2.59781e-08 DIIS
@DF-RHF iter 10: -1464.32501004929122 -2.06228e-10 1.09213e-08 DIIS
@DF-RHF iter 11: -1464.32501004933579 -4.45652e-11 4.00691e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.316765 2A -20.519903 3A -20.515370
4A -20.505295 5A -15.633900 6A -15.624545
7A -15.587558 8A -15.581718 9A -11.361784
10A -11.355052 11A -11.344163 12A -11.338589
13A -11.306387 14A -11.286697 15A -11.285866
16A -11.281277 17A -11.266423 18A -11.265552
19A -11.263940 20A -11.263721 21A -11.262732
22A -11.259860 23A -11.259566 24A -11.259357
25A -11.258531 26A -11.258410 27A -11.257653
28A -11.253535 29A -11.252849 30A -11.242735
31A -11.238204 32A -11.229714 33A -1.645845
34A -1.421999 35A -1.403781 36A -1.395989
37A -1.361162 38A -1.280062 39A -1.234904
40A -1.199509 41A -1.190694 42A -1.163434
43A -1.158036 44A -1.078707 45A -1.074087
46A -1.062999 47A -1.054941 48A -1.054315
49A -1.007525 50A -0.981047 51A -0.924473
52A -0.917831 53A -0.895833 54A -0.895281
55A -0.881076 56A -0.857728 57A -0.835567
58A -0.832765 59A -0.823051 60A -0.786023
61A -0.783526 62A -0.767517 63A -0.760786
64A -0.733484 65A -0.726824 66A -0.719952
67A -0.711224 68A -0.710045 69A -0.701111
70A -0.695460 71A -0.679709 72A -0.670787
73A -0.660316 74A -0.651206 75A -0.647374
76A -0.643353 77A -0.638167 78A -0.637787
79A -0.634102 80A -0.629224 81A -0.625539
82A -0.620606 83A -0.617185 84A -0.600075
85A -0.598333 86A -0.577044 87A -0.568520
88A -0.563593 89A -0.558781 90A -0.554397
91A -0.545268 92A -0.539693 93A -0.534999
94A -0.533124 95A -0.531710 96A -0.527510
97A -0.523366 98A -0.519397 99A -0.514267
100A -0.513734 101A -0.511227 102A -0.480229
103A -0.442744 104A -0.430913 105A -0.427323
106A -0.423911 107A -0.414065 108A -0.400796
109A -0.383067 110A -0.367478 111A -0.364967
112A -0.360252 113A -0.345042 114A -0.337300
Virtual:
115A 0.067516 116A 0.082957 117A 0.102759
118A 0.118735 119A 0.131044 120A 0.134379
121A 0.152614 122A 0.155392 123A 0.158668
124A 0.168078 125A 0.170942 126A 0.175481
127A 0.185466 128A 0.186608 129A 0.190828
130A 0.194219 131A 0.196996 132A 0.208014
133A 0.213390 134A 0.218742 135A 0.222938
136A 0.225035 137A 0.229481 138A 0.235803
139A 0.247966 140A 0.253225 141A 0.262600
142A 0.268194 143A 0.270124 144A 0.287035
145A 0.291540 146A 0.298387 147A 0.304726
148A 0.320800 149A 0.331445 150A 0.342657
151A 0.345750 152A 0.351631 153A 0.357890
154A 0.360182 155A 0.371056 156A 0.378039
157A 0.386182 158A 0.388004 159A 0.390940
160A 0.402702 161A 0.408564 162A 0.415173
163A 0.418772 164A 0.423939 165A 0.428592
166A 0.432800 167A 0.440630 168A 0.447843
169A 0.448250 170A 0.458088 171A 0.461294
172A 0.472126 173A 0.483097 174A 0.489643
175A 0.491163 176A 0.495971 177A 0.502969
178A 0.508083 179A 0.524592 180A 0.532861
181A 0.534178 182A 0.541638 183A 0.548413
184A 0.550155 185A 0.554001 186A 0.556712
187A 0.561506 188A 0.567967 189A 0.575241
190A 0.575353 191A 0.582995 192A 0.584023
193A 0.587897 194A 0.594956 195A 0.595442
196A 0.597227 197A 0.603030 198A 0.610133
199A 0.612955 200A 0.620756 201A 0.622478
202A 0.625496 203A 0.627159 204A 0.631592
205A 0.635376 206A 0.639130 207A 0.647958
208A 0.657307 209A 0.659504 210A 0.664340
211A 0.673331 212A 0.678674 213A 0.684148
214A 0.693908 215A 0.701474 216A 0.705393
217A 0.707834 218A 0.710508 219A 0.721601
220A 0.722819 221A 0.729223 222A 0.732191
223A 0.739032 224A 0.740721 225A 0.744971
226A 0.748790 227A 0.757214 228A 0.760096
229A 0.761937 230A 0.770411 231A 0.774483
232A 0.779395 233A 0.781497 234A 0.789467
235A 0.795486 236A 0.797189 237A 0.801326
238A 0.804963 239A 0.809598 240A 0.811066
241A 0.814639 242A 0.816695 243A 0.819576
244A 0.823220 245A 0.827626 246A 0.832374
247A 0.835439 248A 0.836389 249A 0.839858
250A 0.850468 251A 0.854981 252A 0.859543
253A 0.860731 254A 0.863233 255A 0.868666
256A 0.875194 257A 0.880455 258A 0.885556
259A 0.893986 260A 0.895181 261A 0.900208
262A 0.906401 263A 0.913469 264A 0.920639
265A 0.923410 266A 0.927397 267A 0.940282
268A 0.941537 269A 0.946628 270A 0.955638
271A 0.958186 272A 0.963313 273A 0.970848
274A 0.993025 275A 0.995698 276A 1.002304
277A 1.011841 278A 1.025622 279A 1.033969
280A 1.040185 281A 1.044512 282A 1.046419
283A 1.054785 284A 1.063288 285A 1.068490
286A 1.078699 287A 1.087948 288A 1.090105
289A 1.095465 290A 1.101193 291A 1.105645
292A 1.117601 293A 1.128330 294A 1.141311
295A 1.144379 296A 1.149086 297A 1.155509
298A 1.159475 299A 1.181982 300A 1.194089
301A 1.195609 302A 1.202367 303A 1.209516
304A 1.211070 305A 1.227535 306A 1.230476
307A 1.240947 308A 1.250282 309A 1.259147
310A 1.260931 311A 1.266070 312A 1.279019
313A 1.288749 314A 1.292011 315A 1.295559
316A 1.307364 317A 1.317964 318A 1.331803
319A 1.345231 320A 1.349703 321A 1.362719
322A 1.371128 323A 1.390571 324A 1.401024
325A 1.406235 326A 1.411449 327A 1.427153
328A 1.437908 329A 1.440267 330A 1.446658
331A 1.449678 332A 1.458906 333A 1.462769
334A 1.468335 335A 1.488989 336A 1.499904
337A 1.517562 338A 1.523608 339A 1.526151
340A 1.534152 341A 1.561767 342A 1.566958
343A 1.575099 344A 1.578182 345A 1.591858
346A 1.600200 347A 1.610884 348A 1.624246
349A 1.644182 350A 1.658162 351A 1.660517
352A 1.669085 353A 1.684666 354A 1.705678
355A 1.707622 356A 1.709385 357A 1.715800
358A 1.725797 359A 1.729628 360A 1.739273
361A 1.748085 362A 1.758478 363A 1.761056
364A 1.766193 365A 1.779176 366A 1.786123
367A 1.798559 368A 1.805529 369A 1.822999
370A 1.834873 371A 1.837302 372A 1.845430
373A 1.848070 374A 1.855413 375A 1.860042
376A 1.863251 377A 1.872668 378A 1.886877
379A 1.898029 380A 1.916017 381A 1.923174
382A 1.933585 383A 1.938192 384A 1.943260
385A 1.948707 386A 1.957325 387A 1.969736
388A 1.981876 389A 1.987166 390A 1.990956
391A 1.999632 392A 2.005260 393A 2.010279
394A 2.014720 395A 2.026799 396A 2.031176
397A 2.044454 398A 2.067500 399A 2.067912
400A 2.080289 401A 2.091803 402A 2.097444
403A 2.102851 404A 2.113104 405A 2.119354
406A 2.125704 407A 2.131628 408A 2.146837
409A 2.153984 410A 2.164467 411A 2.171660
412A 2.184663 413A 2.188606 414A 2.195579
415A 2.196692 416A 2.206948 417A 2.211279
418A 2.221496 419A 2.228617 420A 2.232440
421A 2.242314 422A 2.256141 423A 2.264017
424A 2.274399 425A 2.287051 426A 2.292165
427A 2.303571 428A 2.322586 429A 2.325158
430A 2.339810 431A 2.346506 432A 2.376805
433A 2.409539 434A 2.426144 435A 2.429474
436A 2.455890 437A 2.484889 438A 2.490023
439A 2.497904 440A 2.512121 441A 2.545912
442A 2.548428 443A 2.564507 444A 2.578551
445A 2.581688 446A 2.590559 447A 2.596799
448A 2.610517 449A 2.618712 450A 2.623723
451A 2.629759 452A 2.639193 453A 2.647947
454A 2.654291 455A 2.661827 456A 2.665164
457A 2.672653 458A 2.674029 459A 2.712062
460A 2.716928 461A 2.730336 462A 2.736352
463A 2.744426 464A 2.753311 465A 2.765671
466A 2.795960 467A 2.805618 468A 2.831162
469A 2.837279 470A 2.848631 471A 2.867756
472A 2.887216 473A 2.909310 474A 2.912907
475A 2.915793 476A 2.925606 477A 2.940035
478A 2.941387 479A 2.950040 480A 2.955858
481A 2.971705 482A 2.975504 483A 3.006771
484A 3.013695 485A 3.019719 486A 3.022641
487A 3.036182 488A 3.055842 489A 3.084230
490A 3.095122 491A 3.101391 492A 3.113050
493A 3.120945 494A 3.127562 495A 3.157799
496A 3.173125 497A 3.180647 498A 3.193944
499A 3.204986 500A 3.209651 501A 3.234213
502A 3.247434 503A 3.256867 504A 3.261890
505A 3.268172 506A 3.274673 507A 3.275335
508A 3.303068 509A 3.328846 510A 3.340306
511A 3.344449 512A 3.349785 513A 3.353391
514A 3.355821 515A 3.382544 516A 3.414004
517A 3.435874 518A 3.441376 519A 3.448634
520A 3.466817 521A 3.485100 522A 3.499817
523A 3.507138 524A 3.527323 525A 3.537320
526A 3.582749 527A 3.586063 528A 3.592583
529A 3.624096 530A 3.629482 531A 3.643247
532A 3.664738 533A 3.679283 534A 3.688754
535A 3.692528 536A 3.703021 537A 3.716671
538A 3.718027 539A 3.719008 540A 3.732492
541A 3.735007 542A 3.748857 543A 3.756738
544A 3.768760 545A 3.769841 546A 3.774093
547A 3.787240 548A 3.805979 549A 3.839817
550A 3.842730 551A 3.847870 552A 3.861886
553A 3.880271 554A 3.897590 555A 3.919155
556A 3.924972 557A 3.937783 558A 3.950241
559A 3.989488 560A 3.992991 561A 4.033890
562A 4.041542 563A 4.061531 564A 4.076485
565A 4.093177 566A 4.101194 567A 4.151336
568A 4.170434 569A 4.180446 570A 4.219521
571A 4.230449 572A 4.243841 573A 4.247693
574A 4.272049 575A 4.309408 576A 4.318083
577A 4.360542 578A 4.371294 579A 4.382272
580A 4.412746 581A 4.417874 582A 4.421330
583A 4.451443 584A 4.460779 585A 4.528237
586A 4.582213 587A 4.593079 588A 4.625020
589A 4.647949 590A 4.729682 591A 4.764467
592A 4.966910 593A 5.046659 594A 5.217310
595A 5.223104 596A 5.225059 597A 5.236432
598A 5.314833 599A 5.387691 600A 5.496561
601A 5.511822 602A 5.520533 603A 5.524269
604A 5.644591 605A 5.656653 606A 5.681802
607A 6.027413 608A 6.236320 609A 6.267239
610A 6.298179 611A 6.750750 612A 6.921925
613A 7.220695 614A 24.397521 615A 24.428689
616A 24.589724 617A 24.677020 618A 24.759697
619A 24.780358 620A 24.866704 621A 24.878687
622A 24.957436 623A 24.966866 624A 24.970973
625A 24.973285 626A 24.990259 627A 25.008630
628A 25.030998 629A 25.036858 630A 25.038933
631A 25.086466 632A 25.201757 633A 25.218620
634A 25.219476 635A 25.256371 636A 25.316176
637A 25.337892 638A 36.906665 639A 36.973643
640A 36.990895 641A 37.045858 642A 51.740348
643A 51.740683 644A 51.747550 645A 68.766207
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.32501004933579
=> Energetics <=
Nuclear Repulsion Energy = 3020.4544701311701829
One-Electron Energy = -8005.5295154759260186
Two-Electron Energy = 3520.7500352954202754
PCM Polarization Energy = 0.0000000000000000
Total Energy = -1464.3250100493360151
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10334.7593 Y: 16140.9991 Z: 12682.5684
Electronic Dipole Moment: (a.u.)
X: -10331.3392 Y: -16140.0453 Z: -12681.1152
Dipole Moment: (a.u.)
X: 3.4202 Y: 0.9537 Z: 1.4531 Total: 3.8365
Dipole Moment: (Debye)
X: 8.6932 Y: 2.4241 Z: 3.6935 Total: 9.7514
*** tstop() called on rescomp1066 at Sun Aug 6 17:31:43 2017
Module time:
user time = 948.04 seconds = 15.80 minutes
system time = 44.38 seconds = 0.74 minutes
total time = 426 seconds = 7.10 minutes
Total time:
user time = 12591.34 seconds = 209.86 minutes
system time = 160.96 seconds = 2.68 minutes
total time = 5741 seconds = 95.68 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:31:43 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.685266055263 44.027477558089 29.947056482369 12.000000000000
C 20.889746014712 44.496813712951 29.217477758275 12.000000000000
C 20.703880694108 43.022053942688 29.500705254604 12.000000000000
C 20.356984307198 42.157095497531 28.321634249412 12.000000000000
O 19.379615558189 42.386311762417 27.669515452066 15.994914619560
N 21.233085206534 41.170502688841 27.987295363243 14.003074004780
C 20.925329271432 40.286325069108 26.876620070586 12.000000000000
C 21.128200042811 38.856388672690 27.324655902718 12.000000000000
C 22.484939022458 40.934316275035 28.691207038173 12.000000000000
C 23.318401936093 39.746806725732 28.160514532676 12.000000000000
N 22.549783704872 38.650357182885 27.570822773382 14.003074004780
C 23.084038216624 37.437467202822 27.273080830330 12.000000000000
O 22.436425094467 36.532249922471 26.838481979771 15.994914619560
C 24.556121574612 37.237790004763 27.556158670891 12.000000000000
C 24.923340464104 36.681506626244 28.777315414992 12.000000000000
C 25.539547926133 37.596406529333 26.670874542874 12.000000000000
F 25.210797365871 38.137562087163 25.502498700641 18.998403224000
C 26.878124856505 37.464749365139 26.983821493563 12.000000000000
C 27.219216865001 36.985447665088 28.233764234295 12.000000000000
C 26.253144138549 36.595799014667 29.157601151975 12.000000000000
C 26.696070972303 36.271113979433 30.582144736119 12.000000000000
C 25.908336288641 35.186153001953 31.297816244612 12.000000000000
C 26.549258669852 33.944661510416 31.768250631473 12.000000000000
C 27.920222939647 33.669026627343 31.652013080750 12.000000000000
C 28.463860048864 32.534369553951 32.208857640043 12.000000000000
C 27.651520330278 31.629321785216 32.885437882090 12.000000000000
C 26.300430452981 31.869231791472 32.989535966304 12.000000000000
C 25.749214582097 33.030192958085 32.447022798208 12.000000000000
C 24.312747922585 33.307231971727 32.631506894524 12.000000000000
O 23.542277837964 32.586245686751 33.194979820227 15.994914619560
N 23.909610931749 34.486722354378 32.093366216747 14.003074004780
N 24.683915765543 35.424342239652 31.517638418705 14.003074004780
H 19.629386197767 44.238254549184 31.001426997794 1.007825032070
H 18.746531375073 44.023695474248 29.429706586196 1.007825032070
H 20.784315800162 44.817641398906 28.195957589817 1.007825032070
H 21.650533148619 45.015833765210 29.772699839717 1.007825032070
H 21.327956833962 42.592010957117 30.259976358682 1.007825032070
H 19.918284811944 40.475308231320 26.549597667877 1.007825032070
H 21.592120734471 40.490805786051 26.041954745770 1.007825032070
H 20.557121954606 38.679095606510 28.232661724439 1.007825032070
H 20.799081467495 38.149391860895 26.581469397522 1.007825032070
H 23.123031689459 41.807851671308 28.614548966865 1.007825032070
H 22.300942707283 40.772803198491 29.746148244282 1.007825032070
H 24.039967235808 40.115007878692 27.441482188686 1.007825032070
H 23.885728845270 39.381826530827 29.006071025304 1.007825032070
H 24.152961345360 36.403657510262 29.467040523106 1.007825032070
H 27.617373192072 37.766694168215 26.266382455024 1.007825032070
H 28.264316384137 36.933042360008 28.486555861019 1.007825032070
H 27.747965732689 36.037749546441 30.548941430868 1.007825032070
H 26.623161707618 37.182757243180 31.168073874421 1.007825032070
H 28.576028885405 34.347716810186 31.147280687864 1.007825032070
H 29.519093286082 32.348731083374 32.114183871167 1.007825032070
H 28.083135485288 30.749486532352 33.326975649367 1.007825032070
H 25.646473048001 31.193986575292 33.504693180955 1.007825032070
H 22.947429073388 34.719002295900 32.161701906619 1.007825032070
Nuclear repulsion = 3020.454470131170183
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.002427948963 -0.000765617723 -0.001594717644
2 -0.002024315734 -0.002413293558 0.002008647779
3 -0.000479957525 0.004177420772 -0.001092202657
4 -0.007386850673 -0.006161643581 0.001090076311
5 0.004429468790 0.001136561267 0.001846638321
6 0.000609859078 0.001541803493 -0.000889775160
7 -0.002649018763 -0.000874394000 0.001671703993
8 0.000379712807 -0.000960854260 0.000063932794
9 0.000455767681 0.001604607591 -0.002027581210
10 -0.002335400588 0.000340356361 0.003414660641
11 -0.000175662904 0.003000494011 -0.005020111119
12 0.000522747632 0.002977073784 0.002489441517
13 0.000496135417 -0.000572343771 -0.000478718398
14 0.004281398704 0.000363500149 -0.005049496744
15 -0.001104137006 -0.008352470656 -0.000014184079
16 -0.005931949852 -0.003353774773 0.001084384874
17 0.001460372458 0.000739422197 -0.001282238520
18 0.005914854308 0.000504185300 -0.000325259429
19 -0.002535580511 0.000810145149 0.001950161714
20 -0.002129941076 -0.002068086707 0.000321708671
21 0.004390496097 -0.001224248320 0.002228669249
22 -0.003723136126 0.000137757204 -0.001771937934
23 -0.001415203406 -0.001047712781 -0.001726047857
24 0.000586055370 -0.002146070138 0.000775180775
25 0.003372595542 -0.001017287514 0.001758485084
26 0.001915428390 0.002025091439 -0.000222006429
27 0.001465716537 -0.001888292401 -0.001319865258
28 -0.004122512623 0.001958404550 -0.001363885932
29 0.003755037619 0.002825002411 -0.000073759184
30 -0.001220479744 0.001875759236 0.000235426294
31 -0.004764773851 -0.002279556072 -0.001733073716
32 -0.001406111561 0.003019504144 0.005981463081
33 0.000071150131 0.001511476144 0.000769621165
34 -0.000044681509 0.000040680452 0.000506654835
35 0.001255652325 0.000600695964 -0.001220319438
36 -0.000755525506 0.000672022539 0.000417339640
37 -0.000295795250 -0.001571614641 0.000309558707
38 0.000856258770 0.000633256714 -0.002129469253
39 0.001952786609 -0.000848033406 0.001239696443
40 0.000733221577 0.001458407448 0.000869628768
41 -0.001384876395 -0.000707748737 0.000837772137
42 -0.000288297161 -0.000106670642 -0.001938078135
43 0.002119870334 0.001626570296 0.000724837748
44 0.001453584996 -0.000428608782 0.001952630291
45 -0.001092053162 -0.000356476636 0.001201505556
46 -0.000079905312 -0.000148199740 0.000507696305
47 -0.000744062013 0.000495304782 -0.000277115928
48 0.000629563456 0.000688104441 -0.001091527233
49 0.000681534857 0.001796508185 -0.001804762947
50 0.001430325504 0.001044417584 -0.000424922905
51 0.000122904528 -0.000572325074 0.001191533584
52 0.000628428787 -0.000286552422 -0.000517408786
53 0.000959112120 0.000387535094 0.000399122985
54 -0.000257544800 0.001081237907 -0.000537349451
55 -0.001010215945 -0.000921429859 -0.001922363552
*** tstop() called on rescomp1066 at Sun Aug 6 17:39:09 2017
Module time:
user time = 846.16 seconds = 14.10 minutes
system time = 24.63 seconds = 0.41 minutes
total time = 446 seconds = 7.43 minutes
Total time:
user time = 13437.51 seconds = 223.96 minutes
system time = 185.59 seconds = 3.09 minutes
total time = 6187 seconds = 103.12 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1997616974 83.1998749066 56.5917352377
C 39.4758989533 84.0867917035 55.2130312568
C 39.1246643998 81.2998996259 55.7482536582
C 38.4691252321 79.6653650482 53.5201323671
O 36.6221659656 80.0985210141 52.2878064341
N 40.1247159966 77.8009748351 52.8883234367
C 39.5431415635 76.1301212810 50.7894513110
C 39.9265117617 73.4279331043 51.6361163315
C 42.4903768671 77.3546471967 54.2185237241
C 44.0653935158 75.1105793684 53.2156602279
N 42.6129155580 73.0385900139 52.1013043000
C 43.6225102705 70.7465601222 51.5386535694
O 42.3986988295 69.0359473716 50.7173807642
C 46.4043446619 70.3692249029 52.0735931623
C 47.0982877938 69.3180016652 54.3812449740
C 48.2627511381 71.0469119211 50.4006486106
F 47.6415026132 72.0695477207 48.1927382485
C 50.7922949443 70.7981159373 50.9920326415
C 51.4368654265 69.8923669892 53.3540821033
C 49.6112525490 69.1560377518 55.0998808691
C 50.4482629617 68.5424719558 57.7918781075
C 48.9596601442 66.4921928435 59.1443012597
C 50.1708279172 64.1461139282 60.0332934144
C 52.7615749250 63.6252394865 59.8136362771
C 53.7889001771 61.4810483631 60.8659199928
C 52.2538005821 59.7707559430 62.1444713572
C 49.7006107331 60.2241201513 62.3411882273
C 48.6589636971 62.4180188071 61.3159869161
C 45.9444351116 62.9415466711 61.6646113340
O 44.4884576581 61.5790800469 62.7294208469
N 45.1826166049 65.1704604706 60.6476728321
N 46.6458406841 66.9423052706 59.5597049667
H 37.0941640704 83.5981856948 58.5842067545
H 35.4258102404 83.1927278039 55.6140856191
H 39.2766647217 84.6930681658 53.2826378992
H 40.9135782819 85.0675974598 56.2622489337
H 40.3039973902 80.4872361578 57.1830681055
H 37.6401033314 76.4872477013 50.1714685306
H 40.8031948164 76.5165338355 49.2121624345
H 38.8473305745 73.0928977640 53.3519986616
H 39.3045677891 72.0919027532 50.2316973710
H 43.6961972551 79.0053898631 54.0736609634
H 42.1426742219 77.0494317152 56.2120736899
H 45.4289543192 75.8063787093 51.8568860171
H 45.1374860019 74.4208667561 54.8135304289
H 45.6424822409 68.7929429298 55.6846365353
H 52.1892718427 71.3687089224 49.6362693416
H 53.4118172993 69.7933353147 53.8317890465
H 52.4360559795 68.1014770883 57.7291329539
H 50.3104844189 70.2652280552 58.8991237122
H 54.0008685588 64.9077780612 58.8598302842
H 55.7830020018 61.1302424939 60.6870124976
H 53.0694350199 58.1081082730 62.9788568147
H 48.4648103352 58.9480916202 63.3146942784
H 43.3643564025 65.6094059463 60.7768085710
0.0024279490 -0.0007656177 -0.0015947176
-0.0020243157 -0.0024132936 0.0020086478
-0.0004799575 0.0041774208 -0.0010922027
-0.0073868507 -0.0061616436 0.0010900763
0.0044294688 0.0011365613 0.0018466383
0.0006098591 0.0015418035 -0.0008897752
-0.0026490188 -0.0008743940 0.0016717040
0.0003797128 -0.0009608543 0.0000639328
0.0004557677 0.0016046076 -0.0020275812
-0.0023354006 0.0003403564 0.0034146606
-0.0001756629 0.0030004940 -0.0050201111
0.0005227476 0.0029770738 0.0024894415
0.0004961354 -0.0005723438 -0.0004787184
0.0042813987 0.0003635001 -0.0050494967
-0.0011041370 -0.0083524707 -0.0000141841
-0.0059319499 -0.0033537748 0.0010843849
0.0014603725 0.0007394222 -0.0012822385
0.0059148543 0.0005041853 -0.0003252594
-0.0025355805 0.0008101451 0.0019501617
-0.0021299411 -0.0020680867 0.0003217087
0.0043904961 -0.0012242483 0.0022286692
-0.0037231361 0.0001377572 -0.0017719379
-0.0014152034 -0.0010477128 -0.0017260479
0.0005860554 -0.0021460701 0.0007751808
0.0033725955 -0.0010172875 0.0017584851
0.0019154284 0.0020250914 -0.0002220064
0.0014657165 -0.0018882924 -0.0013198653
-0.0041225126 0.0019584046 -0.0013638859
0.0037550376 0.0028250024 -0.0000737592
-0.0012204797 0.0018757592 0.0002354263
-0.0047647739 -0.0022795561 -0.0017330737
-0.0014061116 0.0030195041 0.0059814631
0.0000711501 0.0015114761 0.0007696212
-0.0000446815 0.0000406805 0.0005066548
0.0012556523 0.0006006960 -0.0012203194
-0.0007555255 0.0006720225 0.0004173396
-0.0002957952 -0.0015716146 0.0003095587
0.0008562588 0.0006332567 -0.0021294693
0.0019527866 -0.0008480334 0.0012396964
0.0007332216 0.0014584074 0.0008696288
-0.0013848764 -0.0007077487 0.0008377721
-0.0002882972 -0.0001066706 -0.0019380781
0.0021198703 0.0016265703 0.0007248377
0.0014535850 -0.0004286088 0.0019526303
-0.0010920532 -0.0003564766 0.0012015056
-0.0000799053 -0.0001481997 0.0005076963
-0.0007440620 0.0004953048 -0.0002771159
0.0006295635 0.0006881044 -0.0010915272
0.0006815349 0.0017965082 -0.0018047629
0.0014303255 0.0010444176 -0.0004249229
0.0001229045 -0.0005723251 0.0011915336
0.0006284288 -0.0002865524 -0.0005174088
0.0009591121 0.0003875351 0.0003991230
-0.0002575448 0.0010812379 -0.0005373495
-0.0010102159 -0.0009214299 -0.0019223636
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.805040 1.484363
R(1,3) = 2.833129 1.499227
R(1,33) = 2.034636 1.076683
R(1,34) = 2.025526 1.071862
R(2,3) = 2.859475 1.513169
R(2,35) = 2.033146 1.075895
R(2,36) = 2.032181 1.075384
R(3,4) = 2.840063 1.502897
R(3,37) = 2.027299 1.072800
R(4,5) = 2.262191 1.197100
R(4,6) = 2.572181 1.361139
R(6,7) = 2.745040 1.452613
R(6,9) = 2.750453 1.455477
R(7,8) = 2.857558 1.512154
R(7,38) = 2.032485 1.075545
R(7,39) = 2.055453 1.087699
R(8,11) = 2.754043 1.457377
R(8,40) = 2.054540 1.087216
R(8,41) = 2.035727 1.077260
R(9,10) = 2.919290 1.544822
R(9,42) = 2.049375 1.084483
R(9,43) = 2.046532 1.082978
R(10,11) = 2.764891 1.463117
R(10,44) = 2.046876 1.083160
R(10,45) = 2.044083 1.081682
R(11,12) = 2.566955 1.358374
R(12,13) = 2.257964 1.194863
R(12,14) = 2.857822 1.512294
R(14,15) = 2.629046 1.391231
R(14,16) = 2.590691 1.370934
R(15,20) = 2.618714 1.385764
R(15,46) = 2.023335 1.070703
R(16,17) = 2.511295 1.328920
R(16,18) = 2.609641 1.380963
R(18,19) = 2.610580 1.381460
R(18,47) = 2.028599 1.073488
R(19,20) = 2.631132 1.392335
R(19,48) = 2.034317 1.076514
R(20,21) = 2.885117 1.526738
R(21,22) = 2.872043 1.519820
R(21,49) = 2.037090 1.077981
R(21,50) = 2.052526 1.086150
R(22,23) = 2.785915 1.474243
R(22,32) = 2.393517 1.266594
R(23,24) = 2.651703 1.403221
R(23,28) = 2.630085 1.391781
R(24,25) = 2.600049 1.375887
R(24,51) = 2.022498 1.070260
R(25,26) = 2.629891 1.391678
R(25,52) = 2.032613 1.075612
R(26,27) = 2.600580 1.376168
R(26,53) = 2.031220 1.074875
R(27,28) = 2.636144 1.394988
R(27,54) = 2.025627 1.071916
R(28,29) = 2.786447 1.474524
R(29,30) = 2.260532 1.196222
R(29,31) = 2.565655 1.357686
R(31,32) = 2.542466 1.345415
R(31,55) = 1.874945 0.992178
B(1,2,3) = 1.047393 60.011195
B(1,2,35) = 2.073092 118.779426
B(1,2,36) = 2.063374 118.222632
B(1,3,2) = 1.030460 59.041030
B(1,3,4) = 2.051849 117.562265
B(1,3,37) = 2.041325 116.959289
B(2,1,3) = 1.063739 60.947776
B(2,1,33) = 2.050526 117.486493
B(2,1,34) = 2.065242 118.329661
B(2,3,4) = 2.029098 116.258756
B(2,3,37) = 2.039470 116.853009
B(3,1,33) = 2.046652 117.264498
B(3,1,34) = 2.036414 116.677927
B(3,2,35) = 2.044635 117.148982
B(3,2,36) = 2.049519 117.428772
B(3,4,5) = 2.100902 120.372796
B(3,4,6) = 2.050254 117.470885
B(4,3,37) = 2.047460 117.310821
B(4,6,7) = 2.085910 119.513851
B(4,6,9) = 2.156074 123.533947
B(5,4,6) = 2.129973 122.038442
B(6,7,8) = 1.897178 108.700287
B(6,7,38) = 1.900645 108.898935
B(6,7,39) = 1.920295 110.024783
B(6,9,10) = 2.007153 115.001394
B(6,9,42) = 1.918961 109.948355
B(6,9,43) = 1.927493 110.437211
B(7,6,9) = 2.041189 116.951503
B(7,8,11) = 1.890828 108.336462
B(7,8,40) = 1.908356 109.340763
B(7,8,41) = 1.955424 112.037548
B(8,7,38) = 1.962603 112.448878
B(8,7,39) = 1.899579 108.837880
B(8,11,10) = 2.065263 118.330829
B(8,11,12) = 2.063321 118.219560
B(9,10,11) = 2.016497 115.536786
B(9,10,44) = 1.903023 109.035164
B(9,10,45) = 1.848145 105.890925
B(10,9,42) = 1.851937 106.108150
B(10,9,43) = 1.887733 108.159132
B(10,11,12) = 2.154190 123.425976
B(11,8,40) = 1.926493 110.379939
B(11,8,41) = 1.898383 108.769357
B(11,10,44) = 1.914686 109.703436
B(11,10,45) = 1.915295 109.738337
B(11,12,13) = 2.144809 122.888500
B(11,12,14) = 2.048468 117.368556
B(12,14,15) = 2.064659 118.296226
B(12,14,16) = 2.144627 122.878081
B(13,12,14) = 2.089369 119.711997
B(14,15,20) = 2.116359 121.258449
B(14,15,46) = 2.070626 118.638134
B(14,16,17) = 2.090710 119.788834
B(14,16,18) = 2.122392 121.604105
B(15,14,16) = 2.073803 118.820154
B(15,20,19) = 2.056057 117.803380
B(15,20,21) = 2.150296 123.202877
B(16,18,19) = 2.068543 118.518811
B(16,18,47) = 2.082010 119.290404
B(17,16,18) = 2.069002 118.545063
B(18,19,20) = 2.124837 121.744189
B(18,19,48) = 2.059023 117.973313
B(19,18,47) = 2.132062 122.158154
B(19,20,21) = 2.068402 118.510683
B(20,15,46) = 2.091655 119.842988
B(20,19,48) = 2.099217 120.276255
B(20,21,22) = 2.027310 116.156296
B(20,21,49) = 1.875899 107.481115
B(20,21,50) = 1.881127 107.780654
B(21,22,23) = 2.124804 121.742290
B(21,22,32) = 2.035913 116.649238
B(22,21,49) = 1.945211 111.452372
B(22,21,50) = 1.886371 108.081069
B(22,23,24) = 2.169701 124.314699
B(22,23,28) = 2.047704 117.324790
B(22,32,31) = 2.093890 119.971038
B(23,22,32) = 2.121462 121.550826
B(23,24,25) = 2.111221 120.964066
B(23,24,51) = 2.109671 120.875223
B(23,28,27) = 2.105223 120.620419
B(23,28,29) = 2.091589 119.839209
B(24,23,28) = 2.063439 118.226326
B(24,25,26) = 2.097205 120.160977
B(24,25,52) = 2.087870 119.626124
B(25,24,51) = 2.062024 118.145268
B(25,26,27) = 2.090332 119.767217
B(25,26,53) = 2.091672 119.844005
B(26,25,52) = 2.098100 120.212264
B(26,27,28) = 2.098566 120.238961
B(26,27,54) = 2.124099 121.701920
B(27,26,53) = 2.101172 120.388295
B(27,28,29) = 2.085927 119.514806
B(28,27,54) = 2.060198 118.040637
B(28,29,30) = 2.181148 124.970563
B(28,29,31) = 1.985478 113.759507
B(29,31,32) = 2.219504 127.168239
B(29,31,55) = 2.053343 117.647914
B(30,29,31) = 2.116559 121.269907
B(32,31,55) = 2.009134 115.114899
B(33,1,34) = 2.012963 115.334299
B(35,2,36) = 1.999413 114.557945
B(38,7,39) = 1.883501 107.916672
B(40,8,41) = 1.884592 107.979147
B(42,9,43) = 1.863927 106.795123
B(44,10,45) = 1.858992 106.512387
B(49,21,50) = 1.837776 105.296808
D(1,2,3,4) = 1.881499 107.801964
D(1,2,3,37) = -1.863823 -106.789188
D(1,3,2,35) = -1.905772 -109.192679
D(1,3,2,36) = 1.891932 108.399730
D(1,3,4,5) = 0.161381 9.246479
D(1,3,4,6) = -3.047705 -174.620646
D(2,1,3,4) = -1.843012 -105.596798
D(2,1,3,37) = 1.860685 106.609412
D(2,3,1,33) = -1.883548 -107.919366
D(2,3,1,34) = 1.905406 109.171706
D(2,3,4,5) = -1.009263 -57.826538
D(2,3,4,6) = 2.064835 118.306337
D(3,1,2,35) = 1.858859 106.504768
D(3,1,2,36) = -1.869080 -107.090390
D(3,2,1,33) = 1.877277 107.560038
D(3,2,1,34) = -1.858761 -106.499171
D(3,4,6,7) = 3.114083 178.423836
D(3,4,6,9) = -0.022034 -1.262429
D(4,3,1,33) = 2.556625 146.483836
D(4,3,1,34) = 0.062394 3.574908
D(4,3,2,35) = -0.024273 -1.390715
D(4,3,2,36) = -2.509754 -143.798306
D(4,6,7,8) = -2.286798 -131.023877
D(4,6,7,38) = -0.143192 -8.204299
D(4,6,7,39) = 1.917870 109.885858
D(4,6,9,10) = 3.124683 179.031121
D(4,6,9,42) = -1.069947 -61.303438
D(4,6,9,43) = 0.982554 56.296202
D(5,4,3,37) = 2.738885 156.926539
D(5,4,6,7) = -0.096204 -5.512106
D(5,4,6,9) = 3.050864 174.801629
D(6,4,3,37) = -0.470202 -26.940586
D(6,7,8,11) = -1.170200 -67.047507
D(6,7,8,40) = 0.930143 53.293278
D(6,7,8,41) = 3.018769 172.962734
D(6,9,10,11) = -0.525688 -30.119730
D(6,9,10,44) = 1.639619 93.943238
D(6,9,10,45) = -2.649405 -151.799739
D(7,6,9,10) = -0.011564 -0.662590
D(7,6,9,42) = 2.076992 119.002851
D(7,6,9,43) = -2.153693 -123.397510
D(7,8,11,10) = 0.644248 36.912711
D(7,8,11,12) = -2.527139 -144.794377
D(8,7,6,9) = 0.849674 48.682744
D(8,11,10,9) = 0.179327 10.274682
D(8,11,10,44) = -1.979875 -113.438509
D(8,11,10,45) = 2.266599 129.866569
D(8,11,12,13) = -0.019299 -1.105774
D(8,11,12,14) = -3.125423 -179.073555
D(9,6,7,38) = 2.993280 171.502322
D(9,6,7,39) = -1.228843 -70.407522
D(9,10,11,12) = -2.930809 -167.922999
D(10,11,8,40) = -1.444754 -82.778332
D(10,11,8,41) = 2.773780 158.925879
D(10,11,12,13) = 3.090870 177.093789
D(10,11,12,14) = -0.015254 -0.873992
D(11,8,7,38) = 3.007188 172.299208
D(11,8,7,39) = 0.921255 52.784011
D(11,10,9,42) = -2.650968 -151.889251
D(11,10,9,43) = 1.637604 93.827770
D(11,12,14,15) = 1.635457 93.704809
D(11,12,14,16) = -1.491001 -85.428062
D(12,11,8,40) = 1.667044 95.514580
D(12,11,8,41) = -0.397607 -22.781209
D(12,11,10,44) = 1.193174 68.363811
D(12,11,10,45) = -0.843537 -48.331112
D(12,14,15,20) = -3.025949 -173.374135
D(12,14,15,46) = 0.013147 0.753277
D(12,14,16,17) = -0.007511 -0.430322
D(12,14,16,18) = 3.083370 176.664063
D(13,12,14,15) = -1.471843 -84.330384
D(13,12,14,16) = 1.684884 96.536745
D(14,15,20,19) = -0.088428 -5.066555
D(14,15,20,21) = 2.911720 166.829264
D(14,16,18,19) = -0.024444 -1.400518
D(14,16,18,47) = -3.130564 -179.368112
D(15,14,16,17) = -3.133893 -179.558866
D(15,14,16,18) = -0.043013 -2.464481
D(15,20,19,18) = 0.018601 1.065782
D(15,20,19,48) = -3.139181 -179.861805
D(15,20,21,22) = 0.718477 41.165710
D(15,20,21,49) = 2.910277 166.746587
D(15,20,21,50) = -1.399888 -80.207652
D(16,14,15,20) = 0.101136 5.794675
D(16,14,15,46) = 3.140233 179.922087
D(16,18,19,20) = 0.036884 2.113281
D(16,18,19,48) = -3.088878 -176.979679
D(17,16,18,19) = 3.067048 175.728889
D(17,16,18,47) = -0.039073 -2.238704
D(18,19,20,21) = -2.988348 -171.219725
D(19,20,15,46) = -3.126307 -179.124174
D(19,20,21,22) = -2.565504 -146.992561
D(19,20,21,49) = -0.373704 -21.411683
D(19,20,21,50) = 1.599316 91.634077
D(20,19,18,47) = -3.141253 -179.980537
D(20,21,22,23) = 2.078397 119.083362
D(20,21,22,32) = -1.110691 -63.637901
D(21,20,15,46) = -0.126159 -7.228355
D(21,20,19,48) = 0.137055 7.852688
D(21,22,23,24) = 0.043157 2.472692
D(21,22,23,28) = 3.109761 178.176178
D(21,22,32,31) = 3.090168 177.053562
D(22,23,24,25) = 3.051178 174.819611
D(22,23,24,51) = -0.065002 -3.724333
D(22,23,28,27) = -3.076576 -176.274797
D(22,23,28,29) = 0.032763 1.877188
D(22,32,31,29) = 0.141179 8.088933
D(22,32,31,55) = -3.054770 -175.025411
D(23,22,21,49) = -0.077828 -4.459222
D(23,22,21,50) = -2.089215 -119.703201
D(23,22,32,31) = -0.098822 -5.662098
D(23,24,25,26) = 0.014483 0.829833
D(23,24,25,52) = -3.132159 -179.459488
D(23,28,27,26) = 0.025855 1.481378
D(23,28,27,54) = 3.140619 179.944196
D(23,28,29,30) = 3.137944 179.790919
D(23,28,29,31) = -0.002693 -0.154294
D(24,23,22,32) = -3.048621 -174.673119
D(24,23,28,27) = -0.005271 -0.302005
D(24,23,28,29) = 3.104068 177.849979
D(24,25,26,27) = 0.006255 0.358388
D(24,25,26,53) = -3.130942 -179.389786
D(25,24,23,28) = -0.014801 -0.848051
D(25,26,27,28) = -0.026238 -1.503353
D(25,26,27,54) = -3.139999 -179.908663
D(26,25,24,51) = 3.131340 179.412538
D(26,27,28,29) = -3.083588 -176.676561
D(27,26,25,52) = -3.130258 -179.350582
D(27,28,29,30) = -0.035545 -2.036559
D(27,28,29,31) = 3.107004 178.018228
D(28,23,22,32) = 0.017983 1.030367
D(28,23,24,51) = -3.130981 -179.391995
D(28,27,26,53) = 3.110935 178.243430
D(28,29,31,32) = -0.085271 -4.885652
D(28,29,31,55) = 3.111884 178.297822
D(29,28,27,54) = 0.031176 1.786256
D(30,29,31,32) = 3.057239 175.166873
D(30,29,31,55) = -0.028792 -1.649653
D(32,22,21,49) = 3.016270 172.819515
D(32,22,21,50) = 1.004883 57.575536
D(33,1,2,35) = -2.547050 -145.935195
D(33,1,2,36) = 0.008197 0.469648
D(33,1,3,37) = -0.022863 -1.309954
D(34,1,2,35) = 0.000098 0.005597
D(34,1,2,36) = 2.555344 146.410439
D(34,1,3,37) = -2.517094 -144.218882
D(35,2,3,37) = 2.513591 144.018133
D(36,2,3,37) = 0.028109 1.610542
D(38,7,8,40) = -1.175654 -67.360007
D(38,7,8,41) = 0.912972 52.309449
D(39,7,8,40) = 3.021598 173.124797
D(39,7,8,41) = -1.172962 -67.205748
D(42,9,10,44) = -0.485660 -27.826283
D(42,9,10,45) = 1.508501 86.430741
D(43,9,10,44) = -2.480275 -142.109262
D(43,9,10,45) = -0.486113 -27.852239
D(47,18,19,48) = 0.016171 0.926503
D(51,24,25,52) = -0.015303 -0.876783
D(52,25,26,53) = 0.015730 0.901243
D(53,26,27,54) = -0.002825 -0.161880
R(15,32) = 5.715338 3.024427
Current energy : -1464.3250100493
Energy change for the previous step:
Projected : -0.0058393036
Actual : -0.0038778765
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 6 5
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.12500
Iter |step| alpha rfo_root
------------------------------------------------
0 5.94240 1.00000 1
1 2.89208 1.89748 1
2 1.40177 3.45786 1
3 0.70389 5.98178 1
4 0.39194 9.96160 1
5 0.24805 16.53213 1
6 0.17604 26.99601 1
7 0.14059 39.41608 1
8 0.12731 47.16880 1
9 0.12506 48.74364 1
10 0.12500 48.79036 1
------------------------------------------------
Norm of target step-size 0.12500
Projected energy change by RFO approximation: -0.0026214027
Back-transformation to cartesian coordinates...
Successfully converged to displaced geometry.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.484363 0.015031 0.002309 1.486672
2 R(1,3) = 1.499227 0.002655 0.000782 1.500009
3 R(1,33) = 1.076683 -0.008617 -0.000283 1.076400
4 R(1,34) = 1.071862 0.001693 0.001146 1.073008
5 R(2,3) = 1.513169 0.005265 -0.000210 1.512959
6 R(2,35) = 1.075895 -0.010008 -0.000866 1.075028
7 R(2,36) = 1.075384 -0.000044 0.001245 1.076629
8 R(3,4) = 1.502897 -0.011647 0.000541 1.503438
9 R(3,37) = 1.072800 -0.005578 0.000199 1.073000
10 R(4,5) = 1.197100 0.036290 0.010009 1.207109
11 R(4,6) = 1.361139 -0.004457 0.003794 1.364933
12 R(6,7) = 1.452613 -0.003210 0.000207 1.452820
13 R(6,9) = 1.455477 -0.000617 -0.000818 1.454659
14 R(7,8) = 1.512154 0.006005 0.001881 1.514036
15 R(7,38) = 1.075545 0.000354 0.001158 1.076703
16 R(7,39) = 1.087699 -0.000712 0.000302 1.088001
17 R(8,11) = 1.457377 -0.001759 0.000597 1.457973
18 R(8,40) = 1.087216 -0.000851 0.000591 1.087807
19 R(8,41) = 1.077260 -0.002551 -0.000020 1.077241
20 R(9,10) = 1.544822 -0.001078 -0.002943 1.541879
21 R(9,42) = 1.084483 0.000977 0.000971 1.085453
22 R(9,43) = 1.082978 -0.000851 0.000303 1.083282
23 R(10,11) = 1.463117 -0.017693 -0.004262 1.458855
24 R(10,44) = 1.083160 0.003902 0.001384 1.084544
25 R(10,45) = 1.081682 -0.004010 0.000043 1.081725
26 R(11,12) = 1.358374 -0.035631 0.000019 1.358393
27 R(12,13) = 1.194863 -0.002791 0.001664 1.196527
28 R(12,14) = 1.512294 -0.007504 0.000144 1.512438
29 R(14,15) = 1.391231 -0.007644 0.001882 1.393114
30 R(14,16) = 1.370934 0.011236 0.003214 1.374148
31 R(15,20) = 1.385764 0.006635 0.000789 1.386552
32 R(15,46) = 1.070703 -0.003485 -0.000407 1.070296
33 R(16,17) = 1.328920 -0.008792 -0.000042 1.328878
34 R(16,18) = 1.380963 -0.027359 -0.001979 1.378984
35 R(18,19) = 1.381460 -0.004383 0.000271 1.381731
36 R(18,47) = 1.073488 0.001548 0.000326 1.073815
37 R(19,20) = 1.392335 -0.003876 0.000706 1.393041
38 R(19,48) = 1.076514 -0.002648 -0.000034 1.076480
39 R(20,21) = 1.526738 -0.006818 -0.001073 1.525665
40 R(21,22) = 1.519820 -0.015441 -0.002518 1.517301
41 R(21,49) = 1.077981 -0.002733 0.000981 1.078963
42 R(21,50) = 1.086150 -0.004543 -0.000045 1.086105
43 R(22,23) = 1.474243 -0.000225 -0.001167 1.473076
44 R(22,32) = 1.266594 -0.038060 -0.001241 1.265354
45 R(23,24) = 1.403221 -0.032993 -0.002362 1.400859
46 R(23,28) = 1.391781 0.018514 0.002849 1.394631
47 R(24,25) = 1.375887 0.000186 0.001836 1.377722
48 R(24,51) = 1.070260 0.006999 0.001605 1.071865
49 R(25,26) = 1.391678 0.017477 0.003020 1.394698
50 R(25,52) = 1.075612 -0.005862 -0.000674 1.074938
51 R(26,27) = 1.376168 -0.028481 -0.001415 1.374753
52 R(26,53) = 1.074875 -0.001910 -0.000054 1.074821
53 R(27,28) = 1.394988 -0.023128 -0.001017 1.393970
54 R(27,54) = 1.071916 0.006445 0.001247 1.073162
55 R(28,29) = 1.474524 -0.012359 -0.002056 1.472469
56 R(29,30) = 1.196222 0.001924 0.002072 1.198294
57 R(29,31) = 1.357686 0.010264 0.001115 1.358801
58 R(31,32) = 1.345415 -0.000517 0.002288 1.347703
59 R(31,55) = 0.992178 -0.005203 -0.000255 0.991923
60 B(1,2,3) = 60.011195 -0.000028 -0.010252 60.000943
61 B(1,2,35) = 118.779426 -0.000044 -0.175615 118.603811
62 B(1,2,36) = 118.222632 0.000038 0.101587 118.324219
63 B(1,3,2) = 59.041030 0.000041 0.088899 59.129929
64 B(1,3,4) = 117.562265 -0.000054 0.022946 117.585211
65 B(1,3,37) = 116.959289 -0.000010 -0.069105 116.890184
66 B(2,1,3) = 60.947776 -0.000014 -0.078647 60.869128
67 B(2,1,33) = 117.486493 0.000028 0.042341 117.528835
68 B(2,1,34) = 118.329661 -0.000014 -0.066107 118.263553
69 B(2,3,4) = 116.258756 -0.000056 -0.051761 116.206995
70 B(2,3,37) = 116.853009 -0.000019 -0.114185 116.738824
71 B(3,1,33) = 117.264498 -0.000025 -0.209305 117.055193
72 B(3,1,34) = 116.677927 0.000001 0.092915 116.770841
73 B(3,2,35) = 117.148982 -0.000003 -0.014682 117.134300
74 B(3,2,36) = 117.428772 -0.000009 -0.225884 117.202888
75 B(3,4,5) = 120.372796 0.000088 0.637349 121.010145
76 B(3,4,6) = 117.470885 -0.000010 -0.662606 116.808279
77 B(4,3,37) = 117.310821 0.000069 0.094071 117.404892
78 B(4,6,7) = 119.513851 -0.000032 0.620014 120.133865
79 B(4,6,9) = 123.533947 0.000004 -0.648117 122.885830
80 B(5,4,6) = 122.038442 -0.000070 0.051706 122.090148
81 B(6,7,8) = 108.700287 -0.000057 -0.127681 108.572606
82 B(6,7,38) = 108.898935 0.000019 0.034388 108.933323
83 B(6,7,39) = 110.024783 0.000006 0.020209 110.044992
84 B(6,9,10) = 115.001394 -0.000008 0.075065 115.076460
85 B(6,9,42) = 109.948355 -0.000009 -0.017192 109.931164
86 B(6,9,43) = 110.437211 -0.000020 -0.104558 110.332653
87 B(7,6,9) = 116.951503 0.000027 0.028681 116.980183
88 B(7,8,11) = 108.336462 -0.000033 -0.046546 108.289917
89 B(7,8,40) = 109.340763 0.000060 0.219790 109.560553
90 B(7,8,41) = 112.037548 -0.000020 -0.138147 111.899401
91 B(8,7,38) = 112.448878 -0.000032 0.023262 112.472140
92 B(8,7,39) = 108.837880 0.000078 0.143012 108.980892
93 B(8,11,10) = 118.330829 0.000095 0.223882 118.554711
94 B(8,11,12) = 118.219560 0.000160 1.140661 119.360221
95 B(9,10,11) = 115.536786 -0.000068 -0.210350 115.326436
96 B(9,10,44) = 109.035164 0.000021 0.097638 109.132801
97 B(9,10,45) = 105.890925 0.000043 0.130864 106.021789
98 B(10,9,42) = 106.108150 0.000000 -0.113939 105.994212
99 B(10,9,43) = 108.159132 0.000026 0.114848 108.273981
100 B(10,11,12) = 123.425976 -0.000252 -1.356845 122.069131
101 B(11,8,40) = 110.379939 -0.000014 -0.008522 110.371417
102 B(11,8,41) = 108.769357 0.000016 -0.034520 108.734837
103 B(11,10,44) = 109.703436 0.000039 0.213339 109.916774
104 B(11,10,45) = 109.738337 -0.000038 -0.220810 109.517527
105 B(11,12,13) = 122.888500 0.000097 0.459460 123.347960
106 B(11,12,14) = 117.368556 -0.000312 -1.105615 116.262941
107 B(12,14,15) = 118.296226 0.000416 1.667525 119.963751
108 B(12,14,16) = 122.878081 -0.000322 -1.279345 121.598737
109 B(13,12,14) = 119.711997 0.000218 0.654224 120.366221
110 B(14,15,20) = 121.258449 0.000039 0.181461 121.439909
111 B(14,15,46) = 118.638134 -0.000031 -0.180203 118.457931
112 B(14,16,17) = 119.788834 -0.000197 -0.671939 119.116895
113 B(14,16,18) = 121.604105 0.000049 0.168616 121.772721
114 B(15,14,16) = 118.820154 -0.000092 -0.387865 118.432290
115 B(15,20,19) = 117.803380 0.000005 0.190839 117.994220
116 B(15,20,21) = 123.202877 0.000043 0.218962 123.421839
117 B(16,18,19) = 118.518811 0.000088 0.286442 118.805253
118 B(16,18,47) = 119.290404 0.000023 0.092078 119.382482
119 B(17,16,18) = 118.545063 0.000152 0.522701 119.067764
120 B(18,19,20) = 121.744189 -0.000066 -0.342832 121.401357
121 B(18,19,48) = 117.973313 0.000142 0.496445 118.469758
122 B(19,18,47) = 122.158154 -0.000107 -0.365545 121.792608
123 B(19,20,21) = 118.510683 -0.000028 -0.380771 118.129913
124 B(20,15,46) = 119.842988 0.000020 0.098114 119.941103
125 B(20,19,48) = 120.276255 -0.000075 -0.154788 120.121467
126 B(20,21,22) = 116.156296 0.000158 0.743424 116.899720
127 B(20,21,49) = 107.481115 0.000021 0.080062 107.561177
128 B(20,21,50) = 107.780654 0.000070 0.073026 107.853680
129 B(21,22,23) = 121.742290 0.000304 1.390952 123.133242
130 B(21,22,32) = 116.649238 -0.000240 -1.189868 115.459370
131 B(22,21,49) = 111.452372 -0.000246 -0.409370 111.043002
132 B(22,21,50) = 108.081069 -0.000070 -0.665158 107.415911
133 B(22,23,24) = 124.314699 -0.000043 -0.091979 124.222720
134 B(22,23,28) = 117.324790 0.000099 0.259480 117.584270
135 B(22,32,31) = 119.971038 -0.000003 0.066000 120.037038
136 B(23,22,32) = 121.550826 -0.000063 -0.208443 121.342383
137 B(23,24,25) = 120.964066 -0.000205 -0.527296 120.436770
138 B(23,24,51) = 120.875223 0.000051 0.042259 120.917482
139 B(23,28,27) = 120.620419 0.000258 0.692378 121.312797
140 B(23,28,29) = 119.839209 -0.000028 -0.057783 119.781427
141 B(24,23,28) = 118.226326 -0.000050 -0.147771 118.078555
142 B(24,25,26) = 120.160977 0.000219 0.640571 120.801548
143 B(24,25,52) = 119.626124 -0.000103 -0.329522 119.296602
144 B(25,24,51) = 118.145268 0.000156 0.491511 118.636779
145 B(25,26,27) = 119.767217 -0.000059 -0.188690 119.578527
146 B(25,26,53) = 119.844005 0.000095 0.334045 120.178050
147 B(26,25,52) = 120.212264 -0.000116 -0.310787 119.901476
148 B(26,27,28) = 120.238961 -0.000162 -0.461987 119.776973
149 B(26,27,54) = 121.701920 0.000009 0.007982 121.709903
150 B(27,26,53) = 120.388295 -0.000036 -0.145322 120.242973
151 B(27,28,29) = 119.514806 -0.000229 -0.633162 118.881644
152 B(28,27,54) = 118.040637 0.000155 0.459975 118.500612
153 B(28,29,30) = 124.970563 -0.000079 -0.195474 124.775089
154 B(28,29,31) = 113.759507 -0.000200 -0.143660 113.615846
155 B(29,31,32) = 127.168239 0.000215 0.167984 127.336223
156 B(29,31,55) = 117.647914 -0.000100 -0.085386 117.562528
157 B(30,29,31) = 121.269907 0.000279 0.339157 121.609065
158 B(32,31,55) = 115.114899 -0.000113 -0.077887 115.037012
159 B(33,1,34) = 115.334299 0.000009 0.111347 115.445646
160 B(35,2,36) = 114.557945 0.000021 0.188277 114.746222
161 B(38,7,39) = 107.916672 -0.000013 -0.091458 107.825214
162 B(40,8,41) = 107.979147 -0.000011 0.006676 107.985823
163 B(42,9,43) = 106.795123 0.000013 0.046932 106.842055
164 B(44,10,45) = 106.512387 0.000008 -0.002561 106.509826
165 B(49,21,50) = 105.296808 0.000070 0.140947 105.437755
166 D(1,2,3,4) = 107.801964 -0.000006 0.081002 107.882966
167 D(1,2,3,37) = -106.789188 -0.000003 -0.000818 -106.790007
168 D(1,3,2,35) = -109.192679 0.000014 0.208664 -108.984015
169 D(1,3,2,36) = 108.399730 0.000009 0.217445 108.617175
170 D(1,3,4,5) = 9.246479 -0.000003 -0.041565 9.204913
171 D(1,3,4,6) = -174.620646 0.000026 0.419521 -174.201125
172 D(2,1,3,4) = -105.596798 0.000006 0.040951 -105.555846
173 D(2,1,3,37) = 106.609412 -0.000001 -0.075023 106.534388
174 D(2,3,1,33) = -107.919366 -0.000009 -0.110153 -108.029518
175 D(2,3,1,34) = 109.171706 -0.000005 -0.144184 109.027521
176 D(2,3,4,5) = -57.826538 -0.000005 -0.134321 -57.960859
177 D(2,3,4,6) = 118.306337 0.000023 0.326766 118.633102
178 D(3,1,2,35) = 106.504768 0.000001 0.055174 106.559942
179 D(3,1,2,36) = -107.090390 0.000009 0.323663 -106.766726
180 D(3,2,1,33) = 107.560038 -0.000011 -0.298786 107.261251
181 D(3,2,1,34) = -106.499171 -0.000000 -0.109152 -106.608323
182 D(3,4,6,7) = 178.423836 -0.000001 -0.213928 178.209908
183 D(3,4,6,9) = -1.262429 -0.000002 -0.397118 -1.659547
184 D(4,3,1,33) = 146.483836 -0.000003 -0.069201 146.414635
185 D(4,3,1,34) = 3.574908 0.000001 -0.103233 3.471675
186 D(4,3,2,35) = -1.390715 0.000008 0.289666 -1.101049
187 D(4,3,2,36) = -143.798306 0.000003 0.298447 -143.499859
188 D(4,6,7,8) = -131.023877 -0.000006 -0.461355 -131.485232
189 D(4,6,7,38) = -8.204299 -0.000020 -0.491241 -8.695540
190 D(4,6,7,39) = 109.885858 -0.000020 -0.569956 109.315901
191 D(4,6,9,10) = 179.031121 0.000015 0.689946 179.721067
192 D(4,6,9,42) = -61.303438 0.000013 0.580542 -60.722896
193 D(4,6,9,43) = 56.296202 0.000012 0.564495 56.860697
194 D(5,4,3,37) = 156.926539 -0.000001 0.022105 156.948645
195 D(5,4,6,7) = -5.512106 0.000030 0.276276 -5.235829
196 D(5,4,6,9) = 174.801629 0.000028 0.093087 174.894715
197 D(6,4,3,37) = -26.940586 0.000027 0.483192 -26.457394
198 D(6,7,8,11) = -67.047507 0.000009 0.291686 -66.755822
199 D(6,7,8,40) = 53.293278 0.000008 0.383094 53.676372
200 D(6,7,8,41) = 172.962734 0.000012 0.449848 173.412582
201 D(6,9,10,11) = -30.119730 -0.000028 -0.740293 -30.860023
202 D(6,9,10,44) = 93.943238 -0.000023 -0.532867 93.410371
203 D(6,9,10,45) = -151.799739 -0.000014 -0.423354 -152.223093
204 D(7,6,9,10) = -0.662590 0.000014 0.510348 -0.152243
205 D(7,6,9,42) = 119.002851 0.000011 0.400944 119.403794
206 D(7,6,9,43) = -123.397510 0.000011 0.384897 -123.012613
207 D(7,8,11,10) = 36.912711 -0.000010 -0.362714 36.549997
208 D(7,8,11,12) = -144.794377 0.000006 -0.077421 -144.871798
209 D(8,7,6,9) = 48.682744 -0.000004 -0.290990 48.391754
210 D(8,11,10,9) = 10.274682 0.000024 0.635303 10.909984
211 D(8,11,10,44) = -113.438509 0.000022 0.489253 -112.949256
212 D(8,11,10,45) = 129.866569 0.000020 0.497178 130.363746
213 D(8,11,12,13) = -1.105774 0.000004 -0.270742 -1.376516
214 D(8,11,12,14) = -179.073555 -0.000015 -0.565325 -179.638880
215 D(9,6,7,38) = 171.502322 -0.000019 -0.320875 171.181446
216 D(9,6,7,39) = -70.407522 -0.000019 -0.399591 -70.807113
217 D(9,10,11,12) = -167.922999 0.000005 0.295300 -167.627699
218 D(10,11,8,40) = -82.778332 -0.000021 -0.597283 -83.375614
219 D(10,11,8,41) = 158.925879 -0.000018 -0.579551 158.346328
220 D(10,11,12,13) = 177.093789 0.000023 0.055956 177.149745
221 D(10,11,12,14) = -0.873992 0.000003 -0.238627 -1.112619
222 D(11,8,7,38) = 172.299208 0.000017 0.320548 172.619756
223 D(11,8,7,39) = 52.784011 0.000013 0.324687 53.108698
224 D(11,10,9,42) = -151.889251 -0.000024 -0.682691 -152.571942
225 D(11,10,9,43) = 93.827770 -0.000030 -0.734070 93.093700
226 D(11,12,14,15) = 93.704809 0.000052 0.254412 93.959221
227 D(11,12,14,16) = -85.428062 0.000026 0.231817 -85.196245
228 D(12,11,8,40) = 95.514580 -0.000004 -0.311989 95.202591
229 D(12,11,8,41) = -22.781209 -0.000002 -0.294258 -23.075467
230 D(12,11,10,44) = 68.363811 0.000003 0.149250 68.513061
231 D(12,11,10,45) = -48.331112 0.000001 0.157175 -48.173937
232 D(12,14,15,20) = -173.374135 -0.000085 -1.395159 -174.769294
233 D(12,14,15,46) = 0.753277 -0.000012 -0.139402 0.613875
234 D(12,14,16,17) = -0.430322 0.000030 0.387889 -0.042433
235 D(12,14,16,18) = 176.664063 0.000052 0.896178 177.560240
236 D(13,12,14,15) = -84.330384 0.000034 -0.028086 -84.358470
237 D(13,12,14,16) = 96.536745 0.000008 -0.050681 96.486064
238 D(14,15,20,19) = -5.066555 0.000053 0.918038 -4.148517
239 D(14,15,20,21) = 166.829264 0.000089 1.134069 167.963333
240 D(14,16,18,19) = -1.400518 0.000013 0.084165 -1.316353
241 D(14,16,18,47) = -179.368112 -0.000014 -0.364770 -179.732882
242 D(15,14,16,17) = -179.558866 0.000003 0.348444 -179.210422
243 D(15,14,16,18) = -2.464481 0.000025 0.856733 -1.607749
244 D(15,20,19,18) = 1.065782 -0.000014 0.043537 1.109319
245 D(15,20,19,48) = -179.861805 0.000002 -0.034945 -179.896751
246 D(15,20,21,22) = 41.165710 0.000012 -0.478104 40.687606
247 D(15,20,21,49) = 166.746587 -0.000033 -0.406362 166.340226
248 D(15,20,21,50) = -80.207652 -0.000004 -0.169614 -80.377266
249 D(16,14,15,20) = 5.794675 -0.000060 -1.381954 4.412721
250 D(16,14,15,46) = 179.922087 0.000012 -0.126198 179.795889
251 D(16,18,19,20) = 2.113281 -0.000019 -0.543230 1.570052
252 D(16,18,19,48) = -176.979679 -0.000034 -0.460345 -177.440024
253 D(17,16,18,19) = 175.728889 0.000033 0.558575 176.287464
254 D(17,16,18,47) = -2.238704 0.000006 0.109640 -2.129064
255 D(18,19,20,21) = -171.219725 -0.000050 -0.207854 -171.427579
256 D(19,20,15,46) = -179.124174 -0.000019 -0.340080 -179.464254
257 D(19,20,21,22) = -146.992561 0.000049 -0.218012 -147.210573
258 D(19,20,21,49) = -21.411683 0.000004 -0.146270 -21.557954
259 D(19,20,21,50) = 91.634077 0.000033 0.090477 91.724554
260 D(20,19,18,47) = -179.980537 0.000009 -0.072768 -180.053305
261 D(20,21,22,23) = 119.083362 -0.000038 -0.091119 118.992242
262 D(20,21,22,32) = -63.637901 -0.000035 -0.270438 -63.908339
263 D(21,20,15,46) = -7.228355 0.000017 -0.124050 -7.352405
264 D(21,20,19,48) = 7.852688 -0.000034 -0.286336 7.566351
265 D(21,22,23,24) = 2.472692 -0.000030 -0.773867 1.698826
266 D(21,22,23,28) = 178.176178 -0.000008 -0.450743 177.725435
267 D(21,22,32,31) = 177.053562 0.000033 0.854897 177.908458
268 D(22,23,24,25) = 174.819611 0.000031 0.416006 175.235617
269 D(22,23,24,51) = -3.724333 0.000012 0.064255 -3.660078
270 D(22,23,28,27) = -176.274797 -0.000016 -0.152000 -176.426796
271 D(22,23,28,29) = 1.877188 -0.000011 -0.111032 1.766155
272 D(22,32,31,29) = 8.088933 -0.000043 -0.920717 7.168216
273 D(22,32,31,55) = -175.025411 -0.000035 -0.816003 -175.841415
274 D(23,22,21,49) = -4.459222 -0.000025 -0.444497 -4.903720
275 D(23,22,21,50) = -119.703201 -0.000004 -0.009719 -119.712920
276 D(23,22,32,31) = -5.662098 0.000038 0.726645 -4.935453
277 D(23,24,25,26) = 0.829833 -0.000008 -0.122621 0.707212
278 D(23,24,25,52) = -179.459488 -0.000006 -0.055811 -179.515299
279 D(23,28,27,26) = 1.481378 -0.000015 -0.328873 1.152505
280 D(23,28,27,54) = 179.944196 0.000001 -0.056208 179.887988
281 D(23,28,29,30) = 179.790919 0.000002 0.028022 179.818941
282 D(23,28,29,31) = -0.154294 0.000004 -0.025244 -0.179538
283 D(24,23,22,32) = -174.673119 -0.000033 -0.561533 -175.234651
284 D(24,23,28,27) = -0.302005 0.000005 0.151877 -0.150128
285 D(24,23,28,29) = 177.849979 0.000010 0.192844 178.042823
286 D(24,25,26,27) = 0.358388 -0.000002 -0.053498 0.304891
287 D(24,25,26,53) = -179.389786 -0.000003 -0.061834 -179.451620
288 D(25,24,23,28) = -0.848051 0.000007 0.075226 -0.772825
289 D(25,26,27,28) = -1.503353 0.000015 0.284588 -1.218765
290 D(25,26,27,54) = -179.908663 -0.000003 -0.003823 -179.912485
291 D(26,25,24,51) = 179.412538 0.000010 0.215244 179.627782
292 D(26,27,28,29) = -176.676561 -0.000022 -0.379767 -177.056328
293 D(27,26,25,52) = -179.350582 -0.000004 -0.120677 -179.471260
294 D(27,28,29,30) = -2.036559 0.000010 0.092375 -1.944184
295 D(27,28,29,31) = 178.018228 0.000012 0.039109 178.057337
296 D(28,23,22,32) = 1.030367 -0.000010 -0.238409 0.791958
297 D(28,23,24,51) = -179.391995 -0.000012 -0.276525 -179.668520
298 D(28,27,26,53) = 178.243430 0.000015 0.294155 178.537585
299 D(28,29,31,32) = -4.885652 0.000023 0.551364 -4.334288
300 D(28,29,31,55) = 178.297822 0.000014 0.443880 178.741702
301 D(29,28,27,54) = 1.786256 -0.000005 -0.107101 1.679155
302 D(30,29,31,32) = 175.166873 0.000025 0.500305 175.667179
303 D(30,29,31,55) = -1.649653 0.000016 0.392822 -1.256831
304 D(32,22,21,49) = 172.819515 -0.000022 -0.623816 172.195699
305 D(32,22,21,50) = 57.575536 -0.000001 -0.189037 57.386499
306 D(33,1,2,35) = -145.935195 -0.000010 -0.243612 -146.178807
307 D(33,1,2,36) = 0.469648 -0.000002 0.024877 0.494525
308 D(33,1,3,37) = -1.309954 -0.000010 -0.185176 -1.495130
309 D(34,1,2,35) = 0.005597 0.000001 -0.053978 -0.048381
310 D(34,1,2,36) = 146.410439 0.000008 0.214511 146.624951
311 D(34,1,3,37) = -144.218882 -0.000006 -0.219208 -144.438090
312 D(35,2,3,37) = 144.018133 0.000011 0.207846 144.225978
313 D(36,2,3,37) = 1.610542 0.000007 0.216626 1.827168
314 D(38,7,8,40) = -67.360007 0.000017 0.411957 -66.948050
315 D(38,7,8,41) = 52.309449 0.000020 0.478711 52.788160
316 D(39,7,8,40) = 173.124797 0.000013 0.416095 173.540892
317 D(39,7,8,41) = -67.205748 0.000016 0.482849 -66.722899
318 D(42,9,10,44) = -27.826283 -0.000020 -0.475265 -28.301547
319 D(42,9,10,45) = 86.430741 -0.000010 -0.365752 86.064989
320 D(43,9,10,44) = -142.109262 -0.000026 -0.526644 -142.635906
321 D(43,9,10,45) = -27.852239 -0.000017 -0.417131 -28.269369
322 D(47,18,19,48) = 0.926503 -0.000006 0.010117 0.936620
323 D(51,24,25,52) = -0.876783 0.000012 0.282054 -0.594730
324 D(52,25,26,53) = 0.901243 -0.000005 -0.129014 0.772229
325 D(53,26,27,54) = -0.161880 -0.000002 0.005745 -0.156135
326 R(15,32) = 3.024427 0.020168 0.005316 3.029742
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
7 -1464.32501005 -3.88e-03 5.47e-03 1.43e-03 o 2.91e-02 6.95e-03 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.6449758192 43.9569296885 29.8450243039
C 20.8630394977 44.4078356759 29.1217006293
C 20.6488780124 42.9358603268 29.3982291499
C 20.2934253979 42.0824216685 28.2126403289
O 19.3177497607 42.3225574902 27.5436834026
N 21.1617079210 41.0785226714 27.8943393222
C 20.8696128370 40.1856079336 26.7861562454
C 21.0636416427 38.7584016110 27.2527811536
C 22.3978471429 40.8424702467 28.6239099347
C 23.2404625106 39.6556251073 28.1151975598
N 22.4806785187 38.5562966358 27.5299932762
C 23.0455757325 37.3495837133 27.2654817870
O 22.4331764503 36.4174523747 26.8321522402
C 24.5171446621 37.2145143612 27.5875222991
C 24.9154631674 36.7002355291 28.8194415640
C 25.4879209916 37.6045540545 26.6965982700
F 25.1230753461 38.1117445004 25.5237545782
C 26.8297016475 37.5291010506 27.0056737968
C 27.2002074181 37.0733373690 28.2563472715
C 26.2511780023 36.6620575834 29.1894895588
C 26.7215076970 36.3624177717 30.6095812775
C 25.9859276858 35.2676982215 31.3597242720
C 26.6443562618 34.0435956825 31.8475728889
C 28.0116300680 33.7740945602 31.7049606202
C 28.5645725641 32.6490616934 32.2765149157
C 27.7748498807 31.7507778163 32.9938754811
C 26.4272523044 31.9880011786 33.1267339873
C 25.8676784524 33.1350746740 32.5661517897
C 24.4350987348 33.4030805414 32.7760369933
O 23.6859462820 32.6846762860 33.3748476501
N 24.0120182191 34.5681944658 32.2193918396
N 24.7640082835 35.4965215898 31.5956752588
H 19.5895594490 44.1597613751 30.9006877398
H 18.7080098826 43.9744103994 29.3224015453
H 20.7648723660 44.7345469323 28.1022356248
H 21.6348347121 44.9067783741 29.6825197716
H 21.2625148803 42.4933098751 30.1591015968
H 19.8670170378 40.3731480635 26.4413085437
H 21.5486145224 40.3829706156 25.9592637943
H 20.4737739299 38.5852697549 28.1502246637
H 20.7518925797 38.0460400477 26.5072604608
H 23.0395487824 41.7153562373 28.5568419371
H 22.1902093782 40.6856146729 29.6754715526
H 23.9727383460 40.0191629270 27.4025624066
H 23.7962822063 39.2957292853 28.9705740135
H 24.1596455070 36.3994028065 29.5149795775
H 27.5558372856 37.8484298267 26.2819096712
H 28.2469845895 37.0560912422 28.5068852919
H 27.7800210930 36.1580211500 30.5656284583
H 26.6271483261 37.2748627849 31.1910998922
H 28.6517758812 34.4441479608 31.1663182962
H 29.6173099832 32.4642350643 32.1621657106
H 28.2182553778 30.8808124130 33.4430880967
H 25.7880967794 31.3205180127 33.6722833348
H 23.0511441924 34.7974681057 32.3092073737
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.644975819164 43.956929688540 29.845024303912
C 20.863039497704 44.407835675902 29.121700629333
C 20.648878012410 42.935860326785 29.398229149933
C 20.293425397884 42.082421668546 28.212640328928
O 19.317749760748 42.322557490248 27.543683402625
N 21.161707920984 41.078522671436 27.894339322183
C 20.869612836988 40.185607933614 26.786156245418
C 21.063641642694 38.758401610986 27.252781153579
C 22.397847142883 40.842470246718 28.623909934692
C 23.240462510595 39.655625107254 28.115197559762
N 22.480678518678 38.556296635751 27.529993276187
C 23.045575732457 37.349583713293 27.265481787013
O 22.433176450265 36.417452374710 26.832152240248
C 24.517144662058 37.214514361225 27.587522299062
C 24.915463167377 36.700235529066 28.819441563990
C 25.487920991559 37.604554054490 26.696598270020
F 25.123075346061 38.111744500355 25.523754578199
C 26.829701647540 37.529101050644 27.005673796802
C 27.200207418112 37.073337368966 28.256347271459
C 26.251178002331 36.662057583392 29.189489558772
C 26.721507697043 36.362417771690 30.609581277499
C 25.985927685805 35.267698221498 31.359724271952
C 26.644356261790 34.043595682483 31.847572888929
C 28.011630068002 33.774094560185 31.704960620237
C 28.564572564086 32.649061693423 32.276514915730
C 27.774849880671 31.750777816258 32.993875481107
C 26.427252304445 31.988001178636 33.126733987347
C 25.867678452375 33.135074674005 32.566151789741
C 24.435098734768 33.403080541392 32.776036993277
O 23.685946281985 32.684676285950 33.374847650055
N 24.012018219076 34.568194465770 32.219391839597
N 24.764008283501 35.496521589802 31.595675258790
H 19.589559448979 44.159761375132 30.900687739762
H 18.708009882573 43.974410399366 29.322401545300
H 20.764872366001 44.734546932267 28.102235624826
H 21.634834712091 44.906778374066 29.682519771631
H 21.262514880267 42.493309875146 30.159101596810
H 19.867017037752 40.373148063454 26.441308543688
H 21.548614522363 40.382970615606 25.959263794259
H 20.473773929937 38.585269754944 28.150224663693
H 20.751892579681 38.046040047700 26.507260460778
H 23.039548782440 41.715356237312 28.556841937150
H 22.190209378195 40.685614672892 29.675471552614
H 23.972738346014 40.019162926988 27.402562406588
H 23.796282206325 39.295729285330 28.970574013479
H 24.159645507013 36.399402806482 29.514979577462
H 27.555837285594 37.848429826655 26.281909671249
H 28.246984589471 37.056091242228 28.506885291911
H 27.780021093001 36.158021150017 30.565628458345
H 26.627148326136 37.274862784864 31.191099892156
H 28.651775881235 34.444147960756 31.166318296210
H 29.617309983247 32.464235064347 32.162165710556
H 28.218255377813 30.880812413041 33.443088096671
H 25.788096779393 31.320518012686 33.672283334758
H 23.051144192439 34.797468105707 32.309207373723
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:39:11 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.644975819164 43.956929688540 29.845024303912 12.000000000000
C 20.863039497704 44.407835675902 29.121700629333 12.000000000000
C 20.648878012410 42.935860326785 29.398229149933 12.000000000000
C 20.293425397884 42.082421668546 28.212640328928 12.000000000000
O 19.317749760748 42.322557490248 27.543683402625 15.994914619560
N 21.161707920984 41.078522671436 27.894339322183 14.003074004780
C 20.869612836988 40.185607933614 26.786156245418 12.000000000000
C 21.063641642694 38.758401610986 27.252781153579 12.000000000000
C 22.397847142883 40.842470246718 28.623909934692 12.000000000000
C 23.240462510595 39.655625107254 28.115197559762 12.000000000000
N 22.480678518678 38.556296635751 27.529993276187 14.003074004780
C 23.045575732457 37.349583713293 27.265481787013 12.000000000000
O 22.433176450265 36.417452374710 26.832152240248 15.994914619560
C 24.517144662058 37.214514361225 27.587522299062 12.000000000000
C 24.915463167377 36.700235529066 28.819441563990 12.000000000000
C 25.487920991559 37.604554054490 26.696598270020 12.000000000000
F 25.123075346061 38.111744500355 25.523754578199 18.998403224000
C 26.829701647540 37.529101050644 27.005673796802 12.000000000000
C 27.200207418112 37.073337368966 28.256347271459 12.000000000000
C 26.251178002331 36.662057583392 29.189489558772 12.000000000000
C 26.721507697043 36.362417771690 30.609581277499 12.000000000000
C 25.985927685805 35.267698221498 31.359724271952 12.000000000000
C 26.644356261790 34.043595682483 31.847572888929 12.000000000000
C 28.011630068002 33.774094560185 31.704960620237 12.000000000000
C 28.564572564086 32.649061693423 32.276514915730 12.000000000000
C 27.774849880671 31.750777816258 32.993875481107 12.000000000000
C 26.427252304445 31.988001178636 33.126733987347 12.000000000000
C 25.867678452375 33.135074674005 32.566151789741 12.000000000000
C 24.435098734768 33.403080541392 32.776036993277 12.000000000000
O 23.685946281985 32.684676285950 33.374847650055 15.994914619560
N 24.012018219076 34.568194465770 32.219391839597 14.003074004780
N 24.764008283501 35.496521589802 31.595675258790 14.003074004780
H 19.589559448979 44.159761375132 30.900687739762 1.007825032070
H 18.708009882573 43.974410399366 29.322401545300 1.007825032070
H 20.764872366001 44.734546932267 28.102235624826 1.007825032070
H 21.634834712091 44.906778374066 29.682519771631 1.007825032070
H 21.262514880267 42.493309875146 30.159101596810 1.007825032070
H 19.867017037752 40.373148063454 26.441308543688 1.007825032070
H 21.548614522363 40.382970615606 25.959263794259 1.007825032070
H 20.473773929937 38.585269754944 28.150224663693 1.007825032070
H 20.751892579681 38.046040047700 26.507260460778 1.007825032070
H 23.039548782440 41.715356237312 28.556841937150 1.007825032070
H 22.190209378195 40.685614672892 29.675471552614 1.007825032070
H 23.972738346014 40.019162926988 27.402562406588 1.007825032070
H 23.796282206325 39.295729285330 28.970574013479 1.007825032070
H 24.159645507013 36.399402806482 29.514979577462 1.007825032070
H 27.555837285594 37.848429826655 26.281909671249 1.007825032070
H 28.246984589471 37.056091242228 28.506885291911 1.007825032070
H 27.780021093001 36.158021150017 30.565628458345 1.007825032070
H 26.627148326136 37.274862784864 31.191099892156 1.007825032070
H 28.651775881235 34.444147960756 31.166318296210 1.007825032070
H 29.617309983247 32.464235064347 32.162165710556 1.007825032070
H 28.218255377813 30.880812413041 33.443088096671 1.007825032070
H 25.788096779393 31.320518012686 33.672283334758 1.007825032070
H 23.051144192439 34.797468105707 32.309207373723 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00168 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 50.30017 B = 0.40885 C = 0.40651 [MHz]
Nuclear repulsion = 3021.212002086395842
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2296533668E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1464.28966539289195 -1.46429e+03 5.50790e-04
@DF-RHF iter 1: -1464.32500036983947 -3.53350e-02 7.43425e-05
@DF-RHF iter 2: -1464.32608215118717 -1.08178e-03 2.86460e-05 DIIS
@DF-RHF iter 3: -1464.32624348720447 -1.61336e-04 1.57817e-05 DIIS
@DF-RHF iter 4: -1464.32627896481404 -3.54776e-05 4.18747e-06 DIIS
@DF-RHF iter 5: -1464.32628238976076 -3.42495e-06 1.72303e-06 DIIS
@DF-RHF iter 6: -1464.32628324792881 -8.58168e-07 5.84169e-07 DIIS
@DF-RHF iter 7: -1464.32628335254867 -1.04620e-07 2.38609e-07 DIIS
@DF-RHF iter 8: -1464.32628337352321 -2.09745e-08 1.08636e-07 DIIS
@DF-RHF iter 9: -1464.32628337817118 -4.64797e-09 4.50815e-08 DIIS
@DF-RHF iter 10: -1464.32628337898427 -8.13088e-10 1.88342e-08 DIIS
@DF-RHF iter 11: -1464.32628337912456 -1.40290e-10 6.08192e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.317547 2A -20.519742 3A -20.516247
4A -20.506010 5A -15.633961 6A -15.624422
7A -15.587686 8A -15.582804 9A -11.361682
10A -11.355684 11A -11.346543 12A -11.338970
13A -11.306136 14A -11.285968 15A -11.284677
16A -11.281979 17A -11.266405 18A -11.266060
19A -11.264333 20A -11.264256 21A -11.263570
22A -11.261567 23A -11.260246 24A -11.260113
25A -11.260069 26A -11.258677 27A -11.258546
28A -11.254129 29A -11.254034 30A -11.243843
31A -11.239083 32A -11.230728 33A -1.646711
34A -1.420468 35A -1.402320 36A -1.389404
37A -1.360409 38A -1.280896 39A -1.235619
40A -1.199509 41A -1.190744 42A -1.164533
43A -1.158330 44A -1.079053 45A -1.073277
46A -1.063530 47A -1.055862 48A -1.054646
49A -1.007850 50A -0.981347 51A -0.926029
52A -0.917319 53A -0.896214 54A -0.895016
55A -0.881836 56A -0.857564 57A -0.835589
58A -0.833062 59A -0.823274 60A -0.785752
61A -0.783431 62A -0.767247 63A -0.760887
64A -0.733977 65A -0.727064 66A -0.721249
67A -0.712256 68A -0.710398 69A -0.701090
70A -0.695774 71A -0.679493 72A -0.670750
73A -0.660577 74A -0.650698 75A -0.646235
76A -0.642976 77A -0.638332 78A -0.636799
79A -0.633462 80A -0.629093 81A -0.625330
82A -0.620689 83A -0.617017 84A -0.600718
85A -0.599113 86A -0.576814 87A -0.568583
88A -0.563978 89A -0.558532 90A -0.554680
91A -0.544812 92A -0.539591 93A -0.535724
94A -0.533145 95A -0.531516 96A -0.527797
97A -0.523902 98A -0.519355 99A -0.514251
100A -0.513214 101A -0.512068 102A -0.481013
103A -0.442840 104A -0.430962 105A -0.427591
106A -0.424026 107A -0.414472 108A -0.400979
109A -0.382980 110A -0.367166 111A -0.364999
112A -0.360879 113A -0.345607 114A -0.337911
Virtual:
115A 0.067079 116A 0.083040 117A 0.101753
118A 0.117997 119A 0.131063 120A 0.134235
121A 0.152445 122A 0.154644 123A 0.158575
124A 0.167780 125A 0.170338 126A 0.175025
127A 0.184726 128A 0.186408 129A 0.190755
130A 0.194331 131A 0.196235 132A 0.207370
133A 0.213367 134A 0.217654 135A 0.222683
136A 0.225336 137A 0.228878 138A 0.235508
139A 0.247715 140A 0.252739 141A 0.263339
142A 0.266927 143A 0.269388 144A 0.285554
145A 0.292237 146A 0.298318 147A 0.305578
148A 0.321107 149A 0.330695 150A 0.341733
151A 0.345520 152A 0.350984 153A 0.358279
154A 0.359519 155A 0.370717 156A 0.378062
157A 0.385171 158A 0.386588 159A 0.391535
160A 0.401580 161A 0.408879 162A 0.414775
163A 0.418982 164A 0.423926 165A 0.428517
166A 0.432356 167A 0.439476 168A 0.448100
169A 0.448736 170A 0.456479 171A 0.460719
172A 0.471199 173A 0.482613 174A 0.489232
175A 0.490282 176A 0.494940 177A 0.502818
178A 0.508368 179A 0.526462 180A 0.532489
181A 0.534228 182A 0.540396 183A 0.547718
184A 0.549172 185A 0.554122 186A 0.557329
187A 0.560657 188A 0.568881 189A 0.574872
190A 0.576002 191A 0.582019 192A 0.583750
193A 0.587643 194A 0.593675 195A 0.594979
196A 0.596552 197A 0.602238 198A 0.609671
199A 0.612970 200A 0.620346 201A 0.621802
202A 0.626443 203A 0.627892 204A 0.630941
205A 0.635869 206A 0.639804 207A 0.648259
208A 0.657268 209A 0.659194 210A 0.663779
211A 0.673436 212A 0.677077 213A 0.683940
214A 0.694079 215A 0.701497 216A 0.704561
217A 0.707268 218A 0.710477 219A 0.721208
220A 0.721631 221A 0.728713 222A 0.731573
223A 0.737610 224A 0.741633 225A 0.744525
226A 0.748297 227A 0.756942 228A 0.758799
229A 0.761258 230A 0.771537 231A 0.774474
232A 0.778753 233A 0.780959 234A 0.789391
235A 0.796761 236A 0.797139 237A 0.800476
238A 0.806172 239A 0.808590 240A 0.811327
241A 0.814480 242A 0.817441 243A 0.818506
244A 0.822485 245A 0.827611 246A 0.831582
247A 0.834486 248A 0.835975 249A 0.839302
250A 0.850859 251A 0.853076 252A 0.858430
253A 0.859748 254A 0.863434 255A 0.868148
256A 0.874976 257A 0.879860 258A 0.885159
259A 0.893169 260A 0.895470 261A 0.898748
262A 0.906554 263A 0.914920 264A 0.919175
265A 0.922584 266A 0.925293 267A 0.939505
268A 0.940888 269A 0.945739 270A 0.954980
271A 0.961565 272A 0.963303 273A 0.972248
274A 0.991290 275A 0.996854 276A 0.999702
277A 1.011070 278A 1.026078 279A 1.033541
280A 1.040415 281A 1.045536 282A 1.046299
283A 1.053649 284A 1.062503 285A 1.067862
286A 1.077185 287A 1.087398 288A 1.088879
289A 1.093874 290A 1.103489 291A 1.107315
292A 1.117578 293A 1.131205 294A 1.142234
295A 1.145810 296A 1.148195 297A 1.156438
298A 1.161177 299A 1.182060 300A 1.194429
301A 1.196633 302A 1.203751 303A 1.207906
304A 1.209773 305A 1.228495 306A 1.229150
307A 1.241374 308A 1.248455 309A 1.259634
310A 1.261224 311A 1.264498 312A 1.276226
313A 1.288618 314A 1.292284 315A 1.298046
316A 1.310988 317A 1.317219 318A 1.330770
319A 1.350343 320A 1.351532 321A 1.360901
322A 1.369151 323A 1.390823 324A 1.401805
325A 1.406762 326A 1.414764 327A 1.428300
328A 1.436406 329A 1.440271 330A 1.447952
331A 1.450988 332A 1.457912 333A 1.464388
334A 1.471694 335A 1.486429 336A 1.496573
337A 1.517301 338A 1.521445 339A 1.526990
340A 1.535323 341A 1.561857 342A 1.564909
343A 1.574566 344A 1.577903 345A 1.590448
346A 1.597712 347A 1.613158 348A 1.623754
349A 1.645174 350A 1.655860 351A 1.661287
352A 1.671164 353A 1.685527 354A 1.701368
355A 1.706874 356A 1.708030 357A 1.715540
358A 1.725387 359A 1.732124 360A 1.737891
361A 1.750574 362A 1.758820 363A 1.759633
364A 1.769059 365A 1.778882 366A 1.788220
367A 1.798112 368A 1.804606 369A 1.821015
370A 1.832999 371A 1.837267 372A 1.845433
373A 1.846881 374A 1.854081 375A 1.858276
376A 1.860495 377A 1.873544 378A 1.883246
379A 1.899598 380A 1.915808 381A 1.924077
382A 1.932237 383A 1.939066 384A 1.944190
385A 1.946442 386A 1.958809 387A 1.972263
388A 1.980639 389A 1.985497 390A 1.991936
391A 1.999842 392A 2.006055 393A 2.011181
394A 2.015663 395A 2.025486 396A 2.032950
397A 2.045467 398A 2.065968 399A 2.070093
400A 2.079373 401A 2.093240 402A 2.096570
403A 2.101258 404A 2.112064 405A 2.117212
406A 2.128590 407A 2.130652 408A 2.147245
409A 2.154462 410A 2.164383 411A 2.172352
412A 2.183652 413A 2.188700 414A 2.194634
415A 2.195887 416A 2.205717 417A 2.211060
418A 2.221520 419A 2.227678 420A 2.229657
421A 2.238327 422A 2.252867 423A 2.266318
424A 2.278031 425A 2.285698 426A 2.292146
427A 2.302590 428A 2.321374 429A 2.322192
430A 2.337199 431A 2.346770 432A 2.375561
433A 2.412233 434A 2.426363 435A 2.426714
436A 2.453653 437A 2.484993 438A 2.488010
439A 2.497442 440A 2.510364 441A 2.544651
442A 2.548188 443A 2.565908 444A 2.577820
445A 2.581611 446A 2.590252 447A 2.600660
448A 2.612690 449A 2.619439 450A 2.622979
451A 2.628511 452A 2.638224 453A 2.646210
454A 2.652316 455A 2.661901 456A 2.665336
457A 2.672548 458A 2.674283 459A 2.712324
460A 2.716702 461A 2.728785 462A 2.734610
463A 2.745435 464A 2.756188 465A 2.766823
466A 2.794349 467A 2.807776 468A 2.828788
469A 2.838495 470A 2.848421 471A 2.865235
472A 2.885964 473A 2.909181 474A 2.912235
475A 2.914943 476A 2.923810 477A 2.941081
478A 2.942449 479A 2.949873 480A 2.955608
481A 2.970178 482A 2.973852 483A 3.004063
484A 3.014341 485A 3.017927 486A 3.020827
487A 3.038057 488A 3.056550 489A 3.084653
490A 3.094988 491A 3.102788 492A 3.113023
493A 3.120799 494A 3.127981 495A 3.157803
496A 3.172923 497A 3.179848 498A 3.189126
499A 3.205440 500A 3.211131 501A 3.232914
502A 3.247758 503A 3.254498 504A 3.261020
505A 3.267111 506A 3.271619 507A 3.273887
508A 3.302408 509A 3.326793 510A 3.339529
511A 3.343718 512A 3.346362 513A 3.352677
514A 3.353744 515A 3.383342 516A 3.411831
517A 3.435937 518A 3.440688 519A 3.450360
520A 3.468305 521A 3.486060 522A 3.496876
523A 3.509028 524A 3.528317 525A 3.537229
526A 3.584252 527A 3.584757 528A 3.593809
529A 3.623324 530A 3.627719 531A 3.640036
532A 3.665563 533A 3.678806 534A 3.689558
535A 3.692217 536A 3.701389 537A 3.713655
538A 3.716463 539A 3.719374 540A 3.731721
541A 3.735452 542A 3.746879 543A 3.758584
544A 3.762469 545A 3.768122 546A 3.774764
547A 3.786035 548A 3.805283 549A 3.837653
550A 3.839785 551A 3.847069 552A 3.861014
553A 3.875241 554A 3.895628 555A 3.914473
556A 3.925244 557A 3.934347 558A 3.952380
559A 3.988467 560A 3.990963 561A 4.023150
562A 4.038317 563A 4.057363 564A 4.077246
565A 4.089718 566A 4.100742 567A 4.151932
568A 4.166509 569A 4.180271 570A 4.218685
571A 4.231464 572A 4.243824 573A 4.251652
574A 4.269019 575A 4.312318 576A 4.318936
577A 4.361930 578A 4.371810 579A 4.383104
580A 4.411827 581A 4.416689 582A 4.419668
583A 4.450763 584A 4.458694 585A 4.525922
586A 4.581590 587A 4.592802 588A 4.625038
589A 4.649329 590A 4.724438 591A 4.771009
592A 4.965454 593A 5.045124 594A 5.215535
595A 5.223429 596A 5.225237 597A 5.237259
598A 5.318246 599A 5.384801 600A 5.496194
601A 5.506343 602A 5.518190 603A 5.522345
604A 5.641826 605A 5.656071 606A 5.673322
607A 6.026010 608A 6.235074 609A 6.257496
610A 6.297149 611A 6.752785 612A 6.926273
613A 7.220389 614A 24.399336 615A 24.431144
616A 24.588965 617A 24.675891 618A 24.758826
619A 24.787669 620A 24.869726 621A 24.873125
622A 24.955934 623A 24.961089 624A 24.964184
625A 24.973848 626A 24.990134 627A 25.006096
628A 25.019956 629A 25.031330 630A 25.038796
631A 25.087206 632A 25.198679 633A 25.217151
634A 25.217820 635A 25.252150 636A 25.313677
637A 25.332780 638A 36.905549 639A 36.974589
640A 36.986655 641A 37.044944 642A 51.737099
643A 51.738938 644A 51.739911 645A 68.767611
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.32628337912456
=> Energetics <=
Nuclear Repulsion Energy = 3021.2120020863958416
One-Electron Energy = -8007.0047151290009424
Two-Electron Energy = 3521.4664296634805396
PCM Polarization Energy = 0.0000000000000000
Total Energy = -1464.3262833791245612
Alert: EFP and PCM quantities not currently incorporated into SCF psivars.
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10336.8763 Y: 16142.6265 Z: 12686.9847
Electronic Dipole Moment: (a.u.)
X: -10333.4709 Y: -16141.6333 Z: -12685.5555
Dipole Moment: (a.u.)
X: 3.4054 Y: 0.9933 Z: 1.4292 Total: 3.8243
Dipole Moment: (Debye)
X: 8.6556 Y: 2.5246 Z: 3.6326 Total: 9.7205
*** tstop() called on rescomp1066 at Sun Aug 6 17:45:44 2017
Module time:
user time = 922.88 seconds = 15.38 minutes
system time = 20.02 seconds = 0.33 minutes
total time = 393 seconds = 6.55 minutes
Total time:
user time = 14363.96 seconds = 239.40 minutes
system time = 205.65 seconds = 3.43 minutes
total time = 6582 seconds = 109.70 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:45:44 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.644975819164 43.956929688540 29.845024303912 12.000000000000
C 20.863039497704 44.407835675902 29.121700629333 12.000000000000
C 20.648878012410 42.935860326785 29.398229149933 12.000000000000
C 20.293425397884 42.082421668546 28.212640328928 12.000000000000
O 19.317749760748 42.322557490248 27.543683402625 15.994914619560
N 21.161707920984 41.078522671436 27.894339322183 14.003074004780
C 20.869612836988 40.185607933614 26.786156245418 12.000000000000
C 21.063641642694 38.758401610986 27.252781153579 12.000000000000
C 22.397847142883 40.842470246718 28.623909934692 12.000000000000
C 23.240462510595 39.655625107254 28.115197559762 12.000000000000
N 22.480678518678 38.556296635751 27.529993276187 14.003074004780
C 23.045575732457 37.349583713293 27.265481787013 12.000000000000
O 22.433176450265 36.417452374710 26.832152240248 15.994914619560
C 24.517144662058 37.214514361225 27.587522299062 12.000000000000
C 24.915463167377 36.700235529066 28.819441563990 12.000000000000
C 25.487920991559 37.604554054490 26.696598270020 12.000000000000
F 25.123075346061 38.111744500355 25.523754578199 18.998403224000
C 26.829701647540 37.529101050644 27.005673796802 12.000000000000
C 27.200207418112 37.073337368966 28.256347271459 12.000000000000
C 26.251178002331 36.662057583392 29.189489558772 12.000000000000
C 26.721507697043 36.362417771690 30.609581277499 12.000000000000
C 25.985927685805 35.267698221498 31.359724271952 12.000000000000
C 26.644356261790 34.043595682483 31.847572888929 12.000000000000
C 28.011630068002 33.774094560185 31.704960620237 12.000000000000
C 28.564572564086 32.649061693423 32.276514915730 12.000000000000
C 27.774849880671 31.750777816258 32.993875481107 12.000000000000
C 26.427252304445 31.988001178636 33.126733987347 12.000000000000
C 25.867678452375 33.135074674005 32.566151789741 12.000000000000
C 24.435098734768 33.403080541392 32.776036993277 12.000000000000
O 23.685946281985 32.684676285950 33.374847650055 15.994914619560
N 24.012018219076 34.568194465770 32.219391839597 14.003074004780
N 24.764008283501 35.496521589802 31.595675258790 14.003074004780
H 19.589559448979 44.159761375132 30.900687739762 1.007825032070
H 18.708009882573 43.974410399366 29.322401545300 1.007825032070
H 20.764872366001 44.734546932267 28.102235624826 1.007825032070
H 21.634834712091 44.906778374066 29.682519771631 1.007825032070
H 21.262514880267 42.493309875146 30.159101596810 1.007825032070
H 19.867017037752 40.373148063454 26.441308543688 1.007825032070
H 21.548614522363 40.382970615606 25.959263794259 1.007825032070
H 20.473773929937 38.585269754944 28.150224663693 1.007825032070
H 20.751892579681 38.046040047700 26.507260460778 1.007825032070
H 23.039548782440 41.715356237312 28.556841937150 1.007825032070
H 22.190209378195 40.685614672892 29.675471552614 1.007825032070
H 23.972738346014 40.019162926988 27.402562406588 1.007825032070
H 23.796282206325 39.295729285330 28.970574013479 1.007825032070
H 24.159645507013 36.399402806482 29.514979577462 1.007825032070
H 27.555837285594 37.848429826655 26.281909671249 1.007825032070
H 28.246984589471 37.056091242228 28.506885291911 1.007825032070
H 27.780021093001 36.158021150017 30.565628458345 1.007825032070
H 26.627148326136 37.274862784864 31.191099892156 1.007825032070
H 28.651775881235 34.444147960756 31.166318296210 1.007825032070
H 29.617309983247 32.464235064347 32.162165710556 1.007825032070
H 28.218255377813 30.880812413041 33.443088096671 1.007825032070
H 25.788096779393 31.320518012686 33.672283334758 1.007825032070
H 23.051144192439 34.797468105707 32.309207373723 1.007825032070
Nuclear repulsion = 3021.212002086395842
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.001330274635 -0.000948611098 -0.000525636271
2 -0.001570894069 -0.002157092255 0.000089947221
3 0.002226730328 0.003080300509 0.000651606933
4 0.002485864465 -0.003693152763 0.010281356820
5 -0.010830683954 0.003930930318 -0.008620011916
6 0.003544345977 -0.002351637358 -0.001432387392
7 -0.001515386964 -0.001190889589 0.001081998692
8 -0.000569259584 -0.000003383203 0.000644579723
9 -0.000951838612 0.000638662001 -0.002480274053
10 -0.002231800027 -0.002363495213 0.002360281185
11 -0.000840240116 0.004687898025 -0.004187821459
12 0.004363026646 0.004722007630 0.000589453791
13 -0.001729377477 -0.004377434420 -0.001817846418
14 -0.002017472894 0.002123718051 -0.003053949646
15 0.001854879451 -0.006552372899 0.002958959844
16 -0.001455753140 -0.001160190494 -0.000696457971
17 -0.000544646738 0.000376049531 -0.000742748018
18 0.002554512660 0.000101828890 0.001036426728
19 0.000841354158 0.000841998476 0.000953828306
20 -0.002607211613 -0.002080475619 0.000765717010
21 0.000010872207 -0.000007895919 0.000477491966
22 0.000579703416 0.000123021695 -0.001086318621
23 -0.001590104401 0.000192799668 -0.002118203179
24 0.000345753689 0.000411920916 -0.000326341366
25 0.001918932602 -0.000097348307 0.001263808735
26 0.000158052636 -0.000441110468 0.001274285859
27 0.000020764976 -0.002005139540 -0.000245160187
28 -0.001920529419 -0.000027476836 -0.000887375337
29 0.005271965380 0.002921172091 -0.000887307803
30 -0.002344677743 -0.001521506554 0.002268573411
31 -0.004336514118 -0.001812312397 -0.001354222890
32 0.003074281442 0.005046269649 0.002295878592
33 0.000288003254 0.001165404574 0.000698071275
34 -0.000800140535 0.000173747063 0.000081173624
35 0.001032671133 0.000307197972 -0.000686028013
36 0.000185945909 0.000696209404 0.000978895757
37 0.000405484735 -0.001668549777 0.000857249925
38 0.000437370515 0.000675914680 -0.002524735472
39 0.001908361088 -0.000471731503 0.000904533821
40 0.000441702647 0.000948456649 0.001354606816
41 -0.001359189027 -0.000082939614 0.000983886447
42 0.000319999932 0.000299207912 -0.002259727188
43 0.001628758118 0.001963083066 0.001048752913
44 0.002286419018 -0.000312081374 0.001396568479
45 -0.000921187492 -0.001603539290 0.001206769693
46 -0.000067528652 -0.000101716022 -0.000275979104
47 -0.000325593198 0.000293881002 -0.000045407022
48 0.000657862110 0.000380476298 -0.000273287026
49 0.000413140942 0.001039164341 -0.001372234838
50 0.000723850572 0.000848348414 0.000009327093
51 0.000324697091 0.000306344413 0.000398260046
52 -0.000047565254 0.000017403353 -0.000432679549
53 0.000010957590 0.000005213270 0.000673326967
54 -0.000337737589 -0.000235848847 0.000242106499
55 -0.000731206384 -0.001050697928 -0.001495582990
*** tstop() called on rescomp1066 at Sun Aug 6 17:52:15 2017
Module time:
user time = 776.69 seconds = 12.94 minutes
system time = 5.18 seconds = 0.09 minutes
total time = 391 seconds = 6.52 minutes
Total time:
user time = 15140.66 seconds = 252.34 minutes
system time = 210.83 seconds = 3.51 minutes
total time = 6973 seconds = 116.22 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.1236241854 83.0665587538 56.3989223637
C 39.4254309502 83.9186475816 55.0320387133
C 39.0207243948 81.1370172975 55.5546018852
C 38.3490163001 79.5242519622 53.3141637073
O 36.5052565514 79.9780428999 52.0500183219
N 39.9898324748 77.6271577925 52.7126619767
C 39.4378527613 75.9397934780 50.6184994565
C 39.8045140659 73.2427643932 51.5002927397
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C 43.9181093466 74.9382710811 53.1300235599
N 42.4823256817 72.8608413399 52.0241477322
C 43.5498267090 70.5804843954 51.5242934586
O 42.3925597817 68.8190114456 50.7054192900
C 46.3306889716 70.3252403111 52.1328618301
C 47.0834018603 69.3533941623 54.4608518586
C 48.1651903707 71.0623085123 50.4492594100
F 47.4757320199 72.0207595522 48.2329060358
C 50.7007883409 70.9197229991 51.0333275100
C 51.4009427779 70.0584544594 53.3967578588
C 49.6075370900 69.2812483007 55.1601412248
C 50.4963314052 68.7150111181 57.8437256568
C 49.1062866351 66.6462909759 59.2612904768
C 50.3505363218 64.3330724186 60.1831907572
C 52.9343093642 63.8237891049 59.9136926262
C 53.9792192491 61.6977850963 60.9937737147
C 52.4868596565 60.0002745788 62.3493887218
C 49.9402693001 60.4485617660 62.6004549130
C 48.8828279685 62.6162165266 61.5411080846
C 46.1756446387 63.1226742180 61.9377336386
O 44.7599516712 61.7650869225 63.0693217854
N 45.3761383319 65.3244204486 60.8858267450
N 46.7971936083 67.0787044748 59.7071732227
H 37.0189024225 83.4498550926 58.3938371460
H 35.3530151694 83.0995925099 55.4113084791
H 39.2399219561 84.5360423807 53.1055290527
H 40.8839125361 84.8615126372 56.0918333023
H 40.1803300201 80.3007181439 56.9924424318
H 37.5432212787 76.2941929624 49.9668317427
H 40.7209799904 76.3127548959 49.0558991825
H 38.6898256342 72.9155926004 53.1962151936
H 39.2153937147 71.8965961310 50.0914628039
H 43.5384374241 78.8305988243 53.9646104813
H 41.9334185562 76.8846692799 56.0785140987
H 45.3019101293 75.6252579993 51.7833382878
H 44.9684563508 74.2581665413 54.7464507980
H 45.6551134759 68.7849027048 55.7752282191
H 52.0729858321 71.5231669321 49.6656115279
H 53.3790649539 70.0258640030 53.8702061033
H 52.4966318316 68.3287574806 57.7606668658
H 50.3180180361 70.4392823043 58.9426365797
H 54.1440096364 65.0900065264 58.8958061502
H 55.9686046611 61.3485133852 60.7776850334
H 53.3247746119 58.3562782217 63.1982775407
H 48.7324404014 59.1872013841 63.6313937716
H 43.5603495734 65.7576848376 61.0555535069
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0.0035443460 -0.0023516374 -0.0014323874
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-0.0005692596 -0.0000033832 0.0006445797
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0.0003457537 0.0004119209 -0.0003263414
0.0019189326 -0.0000973483 0.0012638087
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0.0000207650 -0.0020051395 -0.0002451602
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-0.0007312064 -0.0010506979 -0.0014955830
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.809402 1.486672
R(1,3) = 2.834607 1.500009
R(1,33) = 2.034101 1.076400
R(1,34) = 2.027690 1.073008
R(2,3) = 2.859078 1.512959
R(2,35) = 2.031509 1.075028
R(2,36) = 2.034534 1.076629
R(3,4) = 2.841086 1.503438
R(3,37) = 2.027675 1.073000
R(4,5) = 2.281105 1.207109
R(4,6) = 2.579350 1.364933
R(6,7) = 2.745432 1.452820
R(6,9) = 2.748908 1.454659
R(7,8) = 2.861113 1.514036
R(7,38) = 2.034674 1.076703
R(7,39) = 2.056024 1.088001
R(8,11) = 2.755170 1.457973
R(8,40) = 2.055657 1.087807
R(8,41) = 2.035690 1.077241
R(9,10) = 2.913729 1.541879
R(9,42) = 2.051210 1.085453
R(9,43) = 2.047105 1.083282
R(10,11) = 2.756837 1.458855
R(10,44) = 2.049492 1.084544
R(10,45) = 2.044164 1.081725
R(11,12) = 2.566991 1.358393
R(12,13) = 2.261108 1.196527
R(12,14) = 2.858094 1.512438
R(14,15) = 2.632603 1.393114
R(14,16) = 2.596764 1.374148
R(15,20) = 2.620204 1.386552
R(15,46) = 2.022567 1.070296
R(16,17) = 2.511216 1.328878
R(16,18) = 2.605902 1.378984
R(18,19) = 2.611092 1.381731
R(18,47) = 2.029216 1.073815
R(19,20) = 2.632465 1.393041
R(19,48) = 2.034252 1.076480
R(20,21) = 2.883090 1.525665
R(21,22) = 2.867284 1.517301
R(21,49) = 2.038944 1.078963
R(21,50) = 2.052440 1.086105
R(22,23) = 2.783709 1.473076
R(22,32) = 2.391172 1.265354
R(23,24) = 2.647240 1.400859
R(23,28) = 2.635470 1.394631
R(24,25) = 2.603518 1.377722
R(24,51) = 2.025531 1.071865
R(25,26) = 2.635597 1.394698
R(25,52) = 2.031339 1.074938
R(26,27) = 2.597906 1.374753
R(26,53) = 2.031117 1.074821
R(27,28) = 2.634222 1.393970
R(27,54) = 2.027983 1.073162
R(28,29) = 2.782562 1.472469
R(29,30) = 2.264447 1.198294
R(29,31) = 2.567763 1.358801
R(31,32) = 2.546789 1.347703
R(31,55) = 1.874464 0.991923
B(1,2,3) = 1.047214 60.000943
B(1,2,35) = 2.070027 118.603811
B(1,2,36) = 2.065147 118.324219
B(1,3,2) = 1.032012 59.129929
B(1,3,4) = 2.052249 117.585211
B(1,3,37) = 2.040119 116.890184
B(2,1,3) = 1.062367 60.869128
B(2,1,33) = 2.051265 117.528835
B(2,1,34) = 2.064088 118.263553
B(2,3,4) = 2.028195 116.206995
B(2,3,37) = 2.037477 116.738824
B(3,1,33) = 2.042999 117.055193
B(3,1,34) = 2.038036 116.770841
B(3,2,35) = 2.044379 117.134300
B(3,2,36) = 2.045576 117.202888
B(3,4,5) = 2.112025 121.010145
B(3,4,6) = 2.038689 116.808279
B(4,3,37) = 2.049102 117.404892
B(4,6,7) = 2.096731 120.133865
B(4,6,9) = 2.144762 122.885830
B(5,4,6) = 2.130875 122.090148
B(6,7,8) = 1.894949 108.572606
B(6,7,38) = 1.901245 108.933323
B(6,7,39) = 1.920647 110.044992
B(6,9,10) = 2.008463 115.076460
B(6,9,42) = 1.918661 109.931164
B(6,9,43) = 1.925668 110.332653
B(7,6,9) = 2.041689 116.980183
B(7,8,11) = 1.890016 108.289917
B(7,8,40) = 1.912192 109.560553
B(7,8,41) = 1.953013 111.899401
B(8,7,38) = 1.963009 112.472140
B(8,7,39) = 1.902075 108.980892
B(8,11,10) = 2.069170 118.554711
B(8,11,12) = 2.083229 119.360221
B(9,10,11) = 2.012826 115.326436
B(9,10,44) = 1.904727 109.132801
B(9,10,45) = 1.850429 106.021789
B(10,9,42) = 1.849948 105.994212
B(10,9,43) = 1.889737 108.273981
B(10,11,12) = 2.130508 122.069131
B(11,8,40) = 1.926345 110.371417
B(11,8,41) = 1.897781 108.734837
B(11,10,44) = 1.918410 109.916774
B(11,10,45) = 1.911441 109.517527
B(11,12,13) = 2.152828 123.347960
B(11,12,14) = 2.029171 116.262941
B(12,14,15) = 2.093762 119.963751
B(12,14,16) = 2.122298 121.598737
B(13,12,14) = 2.100787 120.366221
B(14,15,20) = 2.119526 121.439909
B(14,15,46) = 2.067481 118.457931
B(14,16,17) = 2.078982 119.116895
B(14,16,18) = 2.125335 121.772721
B(15,14,16) = 2.067033 118.432290
B(15,20,19) = 2.059388 117.994220
B(15,20,21) = 2.154117 123.421839
B(16,18,19) = 2.073543 118.805253
B(16,18,47) = 2.083617 119.382482
B(17,16,18) = 2.078125 119.067764
B(18,19,20) = 2.118853 121.401357
B(18,19,48) = 2.067687 118.469758
B(19,18,47) = 2.125682 121.792608
B(19,20,21) = 2.061756 118.129913
B(20,15,46) = 2.093367 119.941103
B(20,19,48) = 2.096515 120.121467
B(20,21,22) = 2.040285 116.899720
B(20,21,49) = 1.877297 107.561177
B(20,21,50) = 1.882402 107.853680
B(21,22,23) = 2.149080 123.133242
B(21,22,32) = 2.015146 115.459370
B(22,21,49) = 1.938066 111.043002
B(22,21,50) = 1.874761 107.415911
B(22,23,24) = 2.168095 124.222720
B(22,23,28) = 2.052233 117.584270
B(22,32,31) = 2.095042 120.037038
B(23,22,32) = 2.117824 121.342383
B(23,24,25) = 2.102018 120.436770
B(23,24,51) = 2.110408 120.917482
B(23,28,27) = 2.117308 121.312797
B(23,28,29) = 2.090580 119.781427
B(24,23,28) = 2.060860 118.078555
B(24,25,26) = 2.108385 120.801548
B(24,25,52) = 2.082118 119.296602
B(25,24,51) = 2.070602 118.636779
B(25,26,27) = 2.087039 119.578527
B(25,26,53) = 2.097503 120.178050
B(26,25,52) = 2.092676 119.901476
B(26,27,28) = 2.090503 119.776973
B(26,27,54) = 2.124239 121.709903
B(27,26,53) = 2.098636 120.242973
B(27,28,29) = 2.074876 118.881644
B(28,27,54) = 2.068226 118.500612
B(28,29,30) = 2.177736 124.775089
B(28,29,31) = 1.982971 113.615846
B(29,31,32) = 2.222436 127.336223
B(29,31,55) = 2.051853 117.562528
B(30,29,31) = 2.122479 121.609065
B(32,31,55) = 2.007775 115.037012
B(33,1,34) = 2.014907 115.445646
B(35,2,36) = 2.002699 114.746222
B(38,7,39) = 1.881905 107.825214
B(40,8,41) = 1.884708 107.985823
B(42,9,43) = 1.864746 106.842055
B(44,10,45) = 1.858947 106.509826
B(49,21,50) = 1.840236 105.437755
D(1,2,3,4) = 1.882913 107.882966
D(1,2,3,37) = -1.863837 -106.790007
D(1,3,2,35) = -1.902130 -108.984015
D(1,3,2,36) = 1.895727 108.617175
D(1,3,4,5) = 0.160656 9.204913
D(1,3,4,6) = -3.040383 -174.201125
D(2,1,3,4) = -1.842297 -105.555846
D(2,1,3,37) = 1.859376 106.534388
D(2,3,1,33) = -1.885471 -108.029518
D(2,3,1,34) = 1.902889 109.027521
D(2,3,4,5) = -1.011608 -57.960859
D(2,3,4,6) = 2.070538 118.633102
D(3,1,2,35) = 1.859822 106.559942
D(3,1,2,36) = -1.863431 -106.766726
D(3,2,1,33) = 1.872062 107.261251
D(3,2,1,34) = -1.860666 -106.608323
D(3,4,6,7) = 3.110350 178.209908
D(3,4,6,9) = -0.028965 -1.659547
D(4,3,1,33) = 2.555417 146.414635
D(4,3,1,34) = 0.060592 3.471675
D(4,3,2,35) = -0.019217 -1.101049
D(4,3,2,36) = -2.504545 -143.499859
D(4,6,7,8) = -2.294850 -131.485232
D(4,6,7,38) = -0.151766 -8.695540
D(4,6,7,39) = 1.907922 109.315901
D(4,6,9,10) = 3.136724 179.721067
D(4,6,9,42) = -1.059814 -60.722896
D(4,6,9,43) = 0.992406 56.860697
D(5,4,3,37) = 2.739271 156.948645
D(5,4,6,7) = -0.091382 -5.235829
D(5,4,6,9) = 3.052489 174.894715
D(6,4,3,37) = -0.461769 -26.457394
D(6,7,8,11) = -1.165109 -66.755822
D(6,7,8,40) = 0.936829 53.676372
D(6,7,8,41) = 3.026621 173.412582
D(6,9,10,11) = -0.538609 -30.860023
D(6,9,10,44) = 1.630319 93.410371
D(6,9,10,45) = -2.656794 -152.223093
D(7,6,9,10) = -0.002657 -0.152243
D(7,6,9,42) = 2.083989 119.403794
D(7,6,9,43) = -2.146975 -123.012613
D(7,8,11,10) = 0.637918 36.549997
D(7,8,11,12) = -2.528490 -144.871798
D(8,7,6,9) = 0.844595 48.391754
D(8,11,10,9) = 0.190415 10.909984
D(8,11,10,44) = -1.971336 -112.949256
D(8,11,10,45) = 2.275277 130.363746
D(8,11,12,13) = -0.024025 -1.376516
D(8,11,12,14) = -3.135290 -179.638880
D(9,6,7,38) = 2.987680 171.181446
D(9,6,7,39) = -1.235817 -70.807113
D(9,10,11,12) = -2.925655 -167.627699
D(10,11,8,40) = -1.455179 -83.375614
D(10,11,8,41) = 2.763665 158.346328
D(10,11,12,13) = 3.091846 177.149745
D(10,11,12,14) = -0.019419 -1.112619
D(11,8,7,38) = 3.012783 172.619756
D(11,8,7,39) = 0.926922 53.108698
D(11,10,9,42) = -2.662883 -152.571942
D(11,10,9,43) = 1.624792 93.093700
D(11,12,14,15) = 1.639898 93.959221
D(11,12,14,16) = -1.486955 -85.196245
D(12,11,8,40) = 1.661599 95.202591
D(12,11,8,41) = -0.402743 -23.075467
D(12,11,10,44) = 1.195778 68.513061
D(12,11,10,45) = -0.840794 -48.173937
D(12,14,15,20) = -3.050300 -174.769294
D(12,14,15,46) = 0.010714 0.613875
D(12,14,16,17) = -0.000741 -0.042433
D(12,14,16,18) = 3.099011 177.560240
D(13,12,14,15) = -1.472333 -84.358470
D(13,12,14,16) = 1.683999 96.486064
D(14,15,20,19) = -0.072405 -4.148517
D(14,15,20,21) = 2.931513 167.963333
D(14,16,18,19) = -0.022975 -1.316353
D(14,16,18,47) = -3.136931 -179.732882
D(15,14,16,17) = -3.127812 -179.210422
D(15,14,16,18) = -0.028061 -1.607749
D(15,20,19,18) = 0.019361 1.109319
D(15,20,19,48) = -3.139791 -179.896751
D(15,20,21,22) = 0.710133 40.687606
D(15,20,21,49) = 2.903185 166.340226
D(15,20,21,50) = -1.402848 -80.377266
D(16,14,15,20) = 0.077017 4.412721
D(16,14,15,46) = 3.138030 179.795889
D(16,18,19,20) = 0.027403 1.570052
D(16,18,19,48) = -3.096913 -177.440024
D(17,16,18,19) = 3.076797 176.287464
D(17,16,18,47) = -0.037159 -2.129064
D(18,19,20,21) = -2.991976 -171.427579
D(19,20,15,46) = -3.132242 -179.464254
D(19,20,21,22) = -2.569309 -147.210573
D(19,20,21,49) = -0.376257 -21.557954
D(19,20,21,50) = 1.600895 91.724554
D(20,19,18,47) = 3.140662 179.946695
D(20,21,22,23) = 2.076806 118.992242
D(20,21,22,32) = -1.115411 -63.908339
D(21,20,15,46) = -0.128324 -7.352405
D(21,20,19,48) = 0.132058 7.566351
D(21,22,23,24) = 0.029650 1.698826
D(21,22,23,28) = 3.101894 177.725435
D(21,22,32,31) = 3.105088 177.908458
D(22,23,24,25) = 3.058438 175.235617
D(22,23,24,51) = -0.063880 -3.660078
D(22,23,28,27) = -3.079228 -176.426796
D(22,23,28,29) = 0.030825 1.766155
D(22,32,31,29) = 0.125109 7.168216
D(22,32,31,55) = -3.069012 -175.841415
D(23,22,21,49) = -0.085586 -4.903720
D(23,22,21,50) = -2.089385 -119.712920
D(23,22,32,31) = -0.086140 -4.935453
D(23,24,25,26) = 0.012343 0.707212
D(23,24,25,52) = -3.133133 -179.515299
D(23,28,27,26) = 0.020115 1.152505
D(23,28,27,54) = 3.139638 179.887988
D(23,28,29,30) = 3.138433 179.818941
D(23,28,29,31) = -0.003134 -0.179538
D(24,23,22,32) = -3.058422 -175.234651
D(24,23,28,27) = -0.002620 -0.150128
D(24,23,28,29) = 3.107433 178.042823
D(24,25,26,27) = 0.005321 0.304891
D(24,25,26,53) = -3.132022 -179.451620
D(25,24,23,28) = -0.013488 -0.772825
D(25,26,27,28) = -0.021271 -1.218765
D(25,26,27,54) = -3.140065 -179.912485
D(26,25,24,51) = 3.135096 179.627782
D(26,27,28,29) = -3.090216 -177.056328
D(27,26,25,52) = -3.132364 -179.471260
D(27,28,29,30) = -0.033932 -1.944184
D(27,28,29,31) = 3.107687 178.057337
D(28,23,22,32) = 0.013822 0.791958
D(28,23,24,51) = -3.135807 -179.668520
D(28,27,26,53) = 3.116069 178.537585
D(28,29,31,32) = -0.075648 -4.334288
D(28,29,31,55) = 3.119631 178.741702
D(29,28,27,54) = 0.029307 1.679155
D(30,29,31,32) = 3.065971 175.667179
D(30,29,31,55) = -0.021936 -1.256831
D(32,22,21,49) = 3.005382 172.195699
D(32,22,21,50) = 1.001583 57.386499
D(33,1,2,35) = -2.551301 -146.178807
D(33,1,2,36) = 0.008631 0.494525
D(33,1,3,37) = -0.026095 -1.495130
D(34,1,2,35) = -0.000844 -0.048381
D(34,1,2,36) = 2.559088 146.624951
D(34,1,3,37) = -2.520920 -144.438090
D(35,2,3,37) = 2.517218 144.225978
D(36,2,3,37) = 0.031890 1.827168
D(38,7,8,40) = -1.168464 -66.948050
D(38,7,8,41) = 0.921327 52.788160
D(39,7,8,40) = 3.028860 173.540892
D(39,7,8,41) = -1.164534 -66.722899
D(42,9,10,44) = -0.493955 -28.301547
D(42,9,10,45) = 1.502117 86.064989
D(43,9,10,44) = -2.489466 -142.635906
D(43,9,10,45) = -0.493394 -28.269369
D(47,18,19,48) = 0.016347 0.936620
D(51,24,25,52) = -0.010380 -0.594730
D(52,25,26,53) = 0.013478 0.772229
D(53,26,27,54) = -0.002725 -0.156135
R(15,32) = 5.725383 3.029742
Current energy : -1464.3262833791
Energy change for the previous step:
Projected : -0.0026214027
Actual : -0.0012733298
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 7 6
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.12500
Iter |step| alpha rfo_root
------------------------------------------------
0 15.45543 1.00000 1
1 7.72281 1.98238 1
2 3.85850 3.89623 1
3 1.93015 7.53307 1
4 0.97279 14.13326 1
5 0.50475 25.20320 1
6 0.28329 41.66622 1
7 0.18281 62.24292 1
8 0.14033 81.17346 1
9 0.12682 90.51254 1
10 0.12503 91.93541 1
11 0.12500 91.96166 1
------------------------------------------------
Norm of target step-size 0.12500
Projected energy change by RFO approximation: -0.0014223704
Back-transformation to cartesian coordinates...
Could not converge backtransformation.
Using first guess instead.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.486672 0.005936 0.001308 1.487980
2 R(1,3) = 1.500009 -0.000439 0.001146 1.501155
3 R(1,33) = 1.076400 -0.007328 -0.000128 1.076272
4 R(1,34) = 1.073008 -0.005454 0.001359 1.074367
5 R(2,3) = 1.512959 0.006521 0.002047 1.515006
6 R(2,35) = 1.075028 -0.005352 0.000408 1.075436
7 R(2,36) = 1.076629 -0.007957 0.000811 1.077440
8 R(3,4) = 1.503438 -0.023006 -0.001001 1.502437
9 R(3,37) = 1.073000 -0.012588 0.001369 1.074369
10 R(4,5) = 1.207109 -0.117923 0.002183 1.209292
11 R(4,6) = 1.364933 -0.040182 -0.000448 1.364486
12 R(6,7) = 1.452820 -0.008529 0.000329 1.453149
13 R(6,9) = 1.454659 0.008293 -0.000053 1.454606
14 R(7,8) = 1.514036 -0.002838 -0.000783 1.513253
15 R(7,38) = 1.076703 -0.004277 0.000053 1.076756
16 R(7,39) = 1.088001 -0.003443 0.000595 1.088596
17 R(8,11) = 1.457973 -0.012472 -0.002039 1.455935
18 R(8,40) = 1.087807 -0.005990 -0.000051 1.087755
19 R(8,41) = 1.077241 0.001917 0.001581 1.078822
20 R(9,10) = 1.541879 0.007434 -0.000025 1.541853
21 R(9,42) = 1.085453 -0.004691 0.000420 1.085873
22 R(9,43) = 1.083282 -0.003473 0.001256 1.084537
23 R(10,11) = 1.458855 0.016940 0.001206 1.460061
24 R(10,44) = 1.084544 -0.004297 0.000855 1.085399
25 R(10,45) = 1.081725 -0.008358 0.000194 1.081919
26 R(11,12) = 1.358393 -0.026155 -0.001903 1.356490
27 R(12,13) = 1.196527 -0.040812 -0.001716 1.194811
28 R(12,14) = 1.512438 -0.003822 -0.001571 1.510867
29 R(14,15) = 1.393114 -0.031546 -0.003507 1.389606
30 R(14,16) = 1.374148 -0.001540 0.002272 1.376420
31 R(15,20) = 1.386552 -0.002920 -0.000960 1.385592
32 R(15,46) = 1.070296 0.000849 0.000586 1.070882
33 R(16,17) = 1.328878 -0.007815 -0.000480 1.328398
34 R(16,18) = 1.378984 -0.023839 -0.002487 1.376496
35 R(18,19) = 1.381731 -0.005676 0.000883 1.382613
36 R(18,47) = 1.073815 0.000842 0.001115 1.074930
37 R(19,20) = 1.393041 -0.009123 0.000917 1.393958
38 R(19,48) = 1.076480 -0.004696 -0.000401 1.076079
39 R(20,21) = 1.525665 -0.006029 0.001028 1.526693
40 R(21,22) = 1.517301 -0.000925 0.001171 1.518473
41 R(21,49) = 1.078963 -0.002178 -0.000076 1.078886
42 R(21,50) = 1.086105 -0.005395 -0.000519 1.085586
43 R(22,23) = 1.473076 -0.008718 -0.000021 1.473054
44 R(22,32) = 1.265354 -0.007379 0.000310 1.265664
45 R(23,24) = 1.400859 -0.013698 -0.000296 1.400563
46 R(23,28) = 1.394631 -0.011186 0.001329 1.395960
47 R(24,25) = 1.377722 -0.016603 -0.000222 1.377500
48 R(24,51) = 1.071865 -0.001527 0.000677 1.072542
49 R(25,26) = 1.394698 -0.012092 0.000881 1.395579
50 R(25,52) = 1.074938 0.000029 0.000159 1.075097
51 R(26,27) = 1.374753 -0.005540 -0.000027 1.374726
52 R(26,53) = 1.074821 -0.002321 0.000327 1.075148
53 R(27,28) = 1.393970 -0.017115 -0.000995 1.392975
54 R(27,54) = 1.073162 -0.003880 0.000997 1.074159
55 R(28,29) = 1.472469 0.005715 -0.001209 1.471259
56 R(29,30) = 1.198294 -0.028932 -0.000064 1.198230
57 R(29,31) = 1.358801 -0.002530 0.000256 1.359057
58 R(31,32) = 1.347703 -0.018486 0.001799 1.349502
59 R(31,55) = 0.991923 -0.002719 -0.000179 0.991745
60 B(1,2,3) = 60.000943 -0.000025 -0.023847 59.977096
61 B(1,2,35) = 118.603811 -0.000038 -0.280881 118.322930
62 B(1,2,36) = 118.324219 0.000038 0.224863 118.549083
63 B(1,3,2) = 59.129929 0.000011 -0.011940 59.117989
64 B(1,3,4) = 117.585211 -0.000047 -0.488655 117.096557
65 B(1,3,37) = 116.890184 -0.000003 0.137715 117.027899
66 B(2,1,3) = 60.869128 0.000014 0.035787 60.904915
67 B(2,1,33) = 117.528835 0.000024 0.264972 117.793807
68 B(2,1,34) = 118.263553 -0.000021 -0.023812 118.239741
69 B(2,3,4) = 116.206995 -0.000041 -0.214116 115.992880
70 B(2,3,37) = 116.738824 -0.000008 0.053238 116.792062
71 B(3,1,33) = 117.055193 -0.000014 0.086477 117.141670
72 B(3,1,34) = 116.770841 -0.000017 -0.158496 116.612345
73 B(3,2,35) = 117.134300 -0.000006 -0.048599 117.085700
74 B(3,2,36) = 117.202888 0.000009 0.216641 117.419529
75 B(3,4,5) = 121.010145 -0.000220 -0.222688 120.787457
76 B(3,4,6) = 116.808279 0.000481 0.489338 117.297618
77 B(4,3,37) = 117.404892 0.000056 0.314461 117.719353
78 B(4,6,7) = 120.133865 -0.000389 -0.502023 119.631842
79 B(4,6,9) = 122.885830 0.000354 0.354410 123.240240
80 B(5,4,6) = 122.090148 -0.000255 -0.227888 121.862260
81 B(6,7,8) = 108.572606 0.000025 -0.231752 108.340855
82 B(6,7,38) = 108.933323 -0.000035 0.008022 108.941345
83 B(6,7,39) = 110.044992 0.000012 0.136612 110.181604
84 B(6,9,10) = 115.076460 -0.000075 -0.183932 114.892528
85 B(6,9,42) = 109.931164 0.000007 -0.130106 109.801057
86 B(6,9,43) = 110.332653 0.000023 -0.072500 110.260154
87 B(7,6,9) = 116.980183 0.000035 0.146918 117.127101
88 B(7,8,11) = 108.289917 0.000027 0.091410 108.381327
89 B(7,8,40) = 109.560553 0.000016 0.087142 109.647695
90 B(7,8,41) = 111.899401 -0.000010 -0.064182 111.835219
91 B(8,7,38) = 112.472140 -0.000051 -0.477127 111.995013
92 B(8,7,39) = 108.980892 0.000038 0.497161 109.478053
93 B(8,11,10) = 118.554711 -0.000005 0.003458 118.558169
94 B(8,11,12) = 119.360221 -0.000466 -0.858971 118.501250
95 B(9,10,11) = 115.326436 -0.000030 -0.120623 115.205813
96 B(9,10,44) = 109.132801 0.000000 0.044598 109.177399
97 B(9,10,45) = 106.021789 -0.000030 -0.097084 105.924705
98 B(10,9,42) = 105.994212 0.000033 0.290673 106.284884
99 B(10,9,43) = 108.273981 0.000015 0.037301 108.311282
100 B(10,11,12) = 122.069131 0.000473 0.861185 122.930315
101 B(11,8,40) = 110.371417 -0.000001 -0.169542 110.201875
102 B(11,8,41) = 108.734837 -0.000035 0.041417 108.776254
103 B(11,10,44) = 109.916774 0.000016 -0.018578 109.898196
104 B(11,10,45) = 109.517527 0.000028 0.006981 109.524508
105 B(11,12,13) = 123.347960 -0.000268 -0.291915 123.056045
106 B(11,12,14) = 116.262941 0.000379 0.180046 116.442987
107 B(12,14,15) = 119.963751 0.000032 -0.149105 119.814646
108 B(12,14,16) = 121.598737 -0.000080 0.260780 121.859517
109 B(13,12,14) = 120.366221 -0.000108 0.109693 120.475914
110 B(14,15,20) = 121.439909 -0.000014 0.204179 121.644089
111 B(14,15,46) = 118.457931 0.000032 -0.148433 118.309497
112 B(14,16,17) = 119.116895 0.000018 -0.180605 118.936290
113 B(14,16,18) = 121.772721 0.000016 -0.010540 121.762180
114 B(15,14,16) = 118.432290 0.000050 -0.106806 118.325483
115 B(15,20,19) = 117.994220 -0.000022 -0.005863 117.988357
116 B(15,20,21) = 123.421839 -0.000060 -0.515909 122.905930
117 B(16,18,19) = 118.805253 -0.000042 0.124004 118.929257
118 B(16,18,47) = 119.382482 0.000048 0.206660 119.589142
119 B(17,16,18) = 119.067764 -0.000032 0.197955 119.265719
120 B(18,19,20) = 121.401357 0.000025 -0.185662 121.215695
121 B(18,19,48) = 118.469758 0.000031 0.338706 118.808464
122 B(19,18,47) = 121.792608 -0.000004 -0.324802 121.467806
123 B(19,20,21) = 118.129913 0.000100 0.609264 118.739176
124 B(20,15,46) = 119.941103 -0.000001 -0.012490 119.928613
125 B(20,19,48) = 120.121467 -0.000054 -0.146026 119.975441
126 B(20,21,22) = 116.899720 -0.000061 -0.175389 116.724331
127 B(20,21,49) = 107.561177 0.000046 0.658295 108.219472
128 B(20,21,50) = 107.853680 0.000113 0.066685 107.920365
129 B(21,22,23) = 123.133242 -0.000233 -0.917566 122.215675
130 B(21,22,32) = 115.459370 0.000202 0.759765 116.219135
131 B(22,21,49) = 111.043002 -0.000127 -1.670363 109.372639
132 B(22,21,50) = 107.415911 0.000024 0.909116 108.325027
133 B(22,23,24) = 124.222720 -0.000076 -0.121435 124.101285
134 B(22,23,28) = 117.584270 0.000017 0.089963 117.674233
135 B(22,32,31) = 120.037038 -0.000058 -0.258015 119.779023
136 B(23,22,32) = 121.342383 0.000032 0.181854 121.524238
137 B(23,24,25) = 120.436770 -0.000028 0.080993 120.517763
138 B(23,24,51) = 120.917482 0.000003 -0.023715 120.893767
139 B(23,28,27) = 121.312797 -0.000041 -0.126318 121.186479
140 B(23,28,29) = 119.781427 -0.000006 -0.249893 119.531534
141 B(24,23,28) = 118.078555 0.000064 0.041865 118.120420
142 B(24,25,26) = 120.801548 -0.000003 -0.132568 120.668980
143 B(24,25,52) = 119.296602 0.000020 0.306301 119.602903
144 B(25,24,51) = 118.636779 0.000026 -0.054371 118.582408
145 B(25,26,27) = 119.578527 0.000014 0.044086 119.622612
146 B(25,26,53) = 120.178050 -0.000025 -0.251429 119.926621
147 B(26,25,52) = 119.901476 -0.000017 -0.173650 119.727826
148 B(26,27,28) = 119.776973 -0.000006 0.093693 119.870666
149 B(26,27,54) = 121.709903 -0.000002 -0.142744 121.567159
150 B(27,26,53) = 120.242973 0.000011 0.207568 120.450541
151 B(27,28,29) = 118.881644 0.000048 0.379738 119.261382
152 B(28,27,54) = 118.500612 0.000009 0.051222 118.551834
153 B(28,29,30) = 124.775089 0.000017 -0.092911 124.682178
154 B(28,29,31) = 113.615846 -0.000102 0.246147 113.861994
155 B(29,31,32) = 127.336223 0.000130 0.008941 127.345165
156 B(29,31,55) = 117.562528 -0.000044 0.151721 117.714250
157 B(30,29,31) = 121.609065 0.000085 -0.153502 121.455563
158 B(32,31,55) = 115.037012 -0.000085 -0.157707 114.879305
159 B(33,1,34) = 115.445646 0.000011 -0.125125 115.320521
160 B(35,2,36) = 114.746222 0.000008 -0.051668 114.694554
161 B(38,7,39) = 107.825214 0.000012 0.075873 107.901087
162 B(40,8,41) = 107.985823 0.000001 0.008210 107.994033
163 B(42,9,43) = 106.842055 0.000000 0.090958 106.933013
164 B(44,10,45) = 106.509826 0.000018 0.209988 106.719814
165 B(49,21,50) = 105.437755 0.000019 0.291264 105.729019
166 D(1,2,3,4) = 107.882966 -0.000008 -0.493820 107.389146
167 D(1,2,3,37) = -106.790007 -0.000001 -0.138120 -106.928127
168 D(1,3,2,35) = -108.984015 0.000012 0.325481 -108.658534
169 D(1,3,2,36) = 108.617175 0.000008 0.168743 108.785919
170 D(1,3,4,5) = 9.204913 -0.000003 -0.263908 8.941005
171 D(1,3,4,6) = -174.201125 0.000018 0.551091 -173.650034
172 D(2,1,3,4) = -105.555846 0.000006 0.033190 -105.522656
173 D(2,1,3,37) = 106.534388 -0.000001 -0.004503 106.529885
174 D(2,3,1,33) = -108.029518 -0.000009 -0.294169 -108.323688
175 D(2,3,1,34) = 109.027521 -0.000003 0.049583 109.077104
176 D(2,3,4,5) = -57.960859 0.000001 -0.021194 -57.982054
177 D(2,3,4,6) = 118.633102 0.000022 0.793805 119.426907
178 D(3,1,2,35) = 106.559942 -0.000000 0.055244 106.615186
179 D(3,1,2,36) = -106.766726 0.000004 -0.155970 -106.922696
180 D(3,2,1,33) = 107.261251 -0.000005 0.006271 107.267522
181 D(3,2,1,34) = -106.608323 0.000001 0.167748 -106.440575
182 D(3,4,6,7) = 178.209908 0.000004 -0.187628 178.022280
183 D(3,4,6,9) = -1.659547 0.000003 0.020352 -1.639196
184 D(4,3,1,33) = 146.414635 -0.000004 -0.260979 146.153656
185 D(4,3,1,34) = 3.471675 0.000002 0.082773 3.554448
186 D(4,3,2,35) = -1.101049 0.000004 -0.168339 -1.269388
187 D(4,3,2,36) = -143.499859 -0.000000 -0.325076 -143.824935
188 D(4,6,7,8) = -131.485232 -0.000004 0.301250 -131.183982
189 D(4,6,7,38) = -8.695540 -0.000020 -0.420368 -9.115908
190 D(4,6,7,39) = 109.315901 -0.000020 -0.243550 109.072351
191 D(4,6,9,10) = 179.721067 0.000015 -0.105328 179.615739
192 D(4,6,9,42) = -60.722896 0.000015 0.049785 -60.673111
193 D(4,6,9,43) = 56.860697 0.000019 0.038704 56.899400
194 D(5,4,3,37) = 156.948645 -0.000001 -0.285331 156.663313
195 D(5,4,6,7) = -5.235829 0.000025 0.637297 -4.598532
196 D(5,4,6,9) = 174.894715 0.000024 0.845277 175.739993
197 D(6,4,3,37) = -26.457394 0.000020 0.529668 -25.927726
198 D(6,7,8,11) = -66.755822 -0.000002 -0.050475 -66.806297
199 D(6,7,8,40) = 53.676372 0.000004 -0.149451 53.526921
200 D(6,7,8,41) = 173.412582 0.000005 -0.122193 173.290388
201 D(6,9,10,11) = -30.860023 -0.000021 -0.451523 -31.311547
202 D(6,9,10,44) = 93.410371 -0.000021 -0.529670 92.880702
203 D(6,9,10,45) = -152.223093 -0.000020 -0.314851 -152.537943
204 D(7,6,9,10) = -0.152243 0.000014 0.098603 -0.053639
205 D(7,6,9,42) = 119.403794 0.000014 0.253716 119.657511
206 D(7,6,9,43) = -123.012613 0.000018 0.242635 -122.769978
207 D(7,8,11,10) = 36.549997 -0.000014 -0.204223 36.345774
208 D(7,8,11,12) = -144.871798 0.000008 0.086587 -144.785211
209 D(8,7,6,9) = 48.391754 -0.000003 0.106134 48.497888
210 D(8,11,10,9) = 10.909984 0.000024 0.569216 11.479200
211 D(8,11,10,44) = -112.949256 0.000026 0.615387 -112.333869
212 D(8,11,10,45) = 130.363746 0.000016 0.367674 130.731420
213 D(8,11,12,13) = -1.376516 0.000005 0.063591 -1.312925
214 D(8,11,12,14) = -179.638880 -0.000019 0.141723 -179.497157
215 D(9,6,7,38) = 171.181446 -0.000019 -0.615485 170.565961
216 D(9,6,7,39) = -70.807113 -0.000019 -0.438667 -71.245779
217 D(9,10,11,12) = -167.627699 0.000005 0.291083 -167.336616
218 D(10,11,8,40) = -83.375614 -0.000022 -0.266129 -83.641743
219 D(10,11,8,41) = 158.346328 -0.000018 -0.202023 158.144305
220 D(10,11,12,13) = 177.149745 0.000026 0.353786 177.503531
221 D(10,11,12,14) = -1.112619 0.000002 0.431918 -0.680701
222 D(11,8,7,38) = 172.619756 0.000011 0.393799 173.013555
223 D(11,8,7,39) = 53.108698 0.000009 0.268753 53.377451
224 D(11,10,9,42) = -152.571942 -0.000018 -0.382017 -152.953959
225 D(11,10,9,43) = 93.093700 -0.000023 -0.648178 92.445521
226 D(11,12,14,15) = 93.959221 0.000054 0.579111 94.538332
227 D(11,12,14,16) = -85.196245 0.000024 -0.045344 -85.241589
228 D(12,11,8,40) = 95.202591 -0.000001 0.024681 95.227272
229 D(12,11,8,41) = -23.075467 0.000004 0.088786 -22.986680
230 D(12,11,10,44) = 68.513061 0.000007 0.337254 68.850315
231 D(12,11,10,45) = -48.173937 -0.000003 0.089541 -48.084396
232 D(12,14,15,20) = -174.769294 -0.000072 -0.824380 -175.593674
233 D(12,14,15,46) = 0.613875 -0.000015 -0.157967 0.455908
234 D(12,14,16,17) = -0.042433 0.000030 0.275465 0.233032
235 D(12,14,16,18) = 177.560240 0.000044 0.479463 178.039704
236 D(13,12,14,15) = -84.358470 0.000032 0.662611 -83.695859
237 D(13,12,14,16) = 96.486064 0.000001 0.038156 96.524220
238 D(14,15,20,19) = -4.148517 0.000043 0.577720 -3.570797
239 D(14,15,20,21) = 167.963333 0.000080 1.419540 169.382872
240 D(14,16,18,19) = -1.316353 0.000012 0.113324 -1.203029
241 D(14,16,18,47) = -179.732882 -0.000010 -0.139167 -179.872048
242 D(15,14,16,17) = -179.210422 0.000000 -0.339625 -179.550047
243 D(15,14,16,18) = -1.607749 0.000014 -0.135626 -1.743375
244 D(15,20,19,18) = 1.109319 -0.000014 -0.609532 0.499786
245 D(15,20,19,48) = -179.896751 0.000002 0.163765 -179.732985
246 D(15,20,21,22) = 40.687606 0.000010 2.149313 42.836919
247 D(15,20,21,49) = 166.340226 -0.000030 0.325160 166.665386
248 D(15,20,21,50) = -80.377266 -0.000008 1.021101 -79.356165
249 D(16,14,15,20) = 4.412721 -0.000043 -0.218743 4.193978
250 D(16,14,15,46) = 179.795889 0.000014 0.447671 180.243560
251 D(16,18,19,20) = 1.570052 -0.000013 0.267500 1.837552
252 D(16,18,19,48) = -177.440024 -0.000029 -0.492309 -177.932332
253 D(17,16,18,19) = 176.287464 0.000027 0.309145 176.596609
254 D(17,16,18,47) = -2.129064 0.000005 0.056654 -2.072410
255 D(18,19,20,21) = -171.427579 -0.000047 -1.327108 -172.754687
256 D(19,20,15,46) = -179.464254 -0.000016 -0.093342 -179.557596
257 D(19,20,21,22) = -147.210573 0.000046 2.950876 -144.259697
258 D(19,20,21,49) = -21.557954 0.000005 1.126723 -20.431230
259 D(19,20,21,50) = 91.724554 0.000027 1.822665 93.547219
260 D(20,19,18,47) = 179.946695 0.000010 0.533881 180.480576
261 D(20,21,22,23) = 118.992242 -0.000040 -0.484784 118.507458
262 D(20,21,22,32) = -63.908339 -0.000036 0.120166 -63.788172
263 D(21,20,15,46) = -7.352405 0.000021 0.748478 -6.603927
264 D(21,20,19,48) = 7.566351 -0.000030 -0.553810 7.012541
265 D(21,22,23,24) = 1.698826 -0.000026 0.387740 2.086566
266 D(21,22,23,28) = 177.725435 -0.000003 0.574331 178.299766
267 D(21,22,32,31) = 177.908458 0.000029 -0.360655 177.547804
268 D(22,23,24,25) = 175.235617 0.000028 0.258740 175.494357
269 D(22,23,24,51) = -3.660078 0.000012 0.062810 -3.597269
270 D(22,23,28,27) = -176.426796 -0.000017 -0.175674 -176.602470
271 D(22,23,28,29) = 1.766155 -0.000009 -0.032138 1.734017
272 D(22,32,31,29) = 7.168216 -0.000037 -0.238234 6.929982
273 D(22,32,31,55) = -175.841415 -0.000030 -0.164441 -176.005856
274 D(23,22,21,49) = -4.903720 -0.000018 0.174974 -4.728746
275 D(23,22,21,50) = -119.712920 -0.000011 0.202229 -119.510691
276 D(23,22,32,31) = -4.935453 0.000031 0.204795 -4.730658
277 D(23,24,25,26) = 0.707212 -0.000007 -0.069729 0.637483
278 D(23,24,25,52) = -179.515299 -0.000006 -0.043707 -179.559007
279 D(23,28,27,26) = 1.152505 -0.000012 -0.056725 1.095779
280 D(23,28,27,54) = 179.887988 0.000002 0.056483 179.944471
281 D(23,28,29,30) = 179.818941 0.000001 -0.161657 179.657284
282 D(23,28,29,31) = -0.179538 0.000003 0.022791 -0.156748
283 D(24,23,22,32) = -175.234651 -0.000031 -0.262724 -175.497375
284 D(24,23,28,27) = -0.150128 0.000003 -0.007361 -0.157489
285 D(24,23,28,29) = 178.042823 0.000011 0.136175 178.178999
286 D(24,25,26,27) = 0.304891 -0.000002 0.004142 0.309033
287 D(24,25,26,53) = -179.451620 -0.000003 -0.067521 -179.519141
288 D(25,24,23,28) = -0.772825 0.000006 0.069649 -0.703175
289 D(25,26,27,28) = -1.218765 0.000011 0.056781 -1.161984
290 D(25,26,27,54) = -179.912485 -0.000003 -0.062568 -179.975054
291 D(26,25,24,51) = 179.627782 0.000009 0.122027 179.749809
292 D(26,27,28,29) = -177.056328 -0.000020 -0.188795 -177.245123
293 D(27,26,25,52) = -179.471260 -0.000003 -0.022973 -179.494233
294 D(27,28,29,30) = -1.944184 0.000009 -0.029786 -1.973971
295 D(27,28,29,31) = 178.057337 0.000011 0.154661 178.211998
296 D(28,23,22,32) = 0.791958 -0.000008 -0.076133 0.715824
297 D(28,23,24,51) = -179.668520 -0.000010 -0.126281 -179.794801
298 D(28,27,26,53) = 178.537585 0.000012 0.127689 178.665274
299 D(28,29,31,32) = -4.334288 0.000018 0.100174 -4.234115
300 D(28,29,31,55) = 178.741702 0.000012 0.032773 178.774475
301 D(29,28,27,54) = 1.679155 -0.000006 -0.075586 1.603569
302 D(30,29,31,32) = 175.667179 0.000020 0.277977 175.945156
303 D(30,29,31,55) = -1.256831 0.000014 0.210576 -1.046254
304 D(32,22,21,49) = 172.195699 -0.000014 0.779925 172.975624
305 D(32,22,21,50) = 57.386499 -0.000007 0.807179 58.193678
306 D(33,1,2,35) = -146.178807 -0.000005 0.061515 -146.117292
307 D(33,1,2,36) = 0.494525 -0.000002 -0.149699 0.344826
308 D(33,1,3,37) = -1.495130 -0.000010 -0.298673 -1.793803
309 D(34,1,2,35) = -0.048381 0.000001 0.222991 0.174610
310 D(34,1,2,36) = 146.624951 0.000005 0.011778 146.636728
311 D(34,1,3,37) = -144.438090 -0.000004 0.045080 -144.393011
312 D(35,2,3,37) = 144.225978 0.000011 0.187360 144.413339
313 D(36,2,3,37) = 1.827168 0.000007 0.030623 1.857791
314 D(38,7,8,40) = -66.948050 0.000017 0.294824 -66.653226
315 D(38,7,8,41) = 52.788160 0.000019 0.322081 53.110241
316 D(39,7,8,40) = 173.540892 0.000015 0.169777 173.710669
317 D(39,7,8,41) = -66.722899 0.000017 0.197035 -66.525864
318 D(42,9,10,44) = -28.301547 -0.000018 -0.460163 -28.761710
319 D(42,9,10,45) = 86.064989 -0.000017 -0.245344 85.819645
320 D(43,9,10,44) = -142.635906 -0.000023 -0.726325 -143.362230
321 D(43,9,10,45) = -28.269369 -0.000022 -0.511506 -28.780875
322 D(47,18,19,48) = 0.936620 -0.000006 -0.225927 0.710692
323 D(51,24,25,52) = -0.594730 0.000010 0.148048 -0.446681
324 D(52,25,26,53) = 0.772229 -0.000004 -0.094637 0.677593
325 D(53,26,27,54) = -0.156135 -0.000002 0.008339 -0.147796
326 R(15,32) = 3.029742 0.019770 0.005064 3.034806
---------------------------------------------------------------------------
Successfully symmetrized geometry.
==> Convergence Check <==
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).
---------------------------------------------------------------------------------------------
Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
---------------------------------------------------------------------------------------------
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
---------------------------------------------------------------------------------------------
8 -1464.32628338 -1.27e-03 1.43e-02 1.60e-03 o 5.15e-02 6.95e-03 o ~
---------------------------------------------------------------------------------------------
Writing optimization data to binary file.
Structure for next step:
Cartesian Geometry (in Angstrom)
C 19.5947286824 44.0290048247 29.7454774022
C 20.8009593336 44.4904625684 29.0064591434
C 20.6293220175 43.0215849473 29.3353685301
C 20.2896495166 42.1234000184 28.1798588645
O 19.3004979166 42.3204166515 27.5126635878
N 21.1673723734 41.1203125927 27.8879004845
C 20.8678448959 40.1951914523 26.8080500813
C 21.0705539889 38.7852804057 27.3189257095
C 22.4105208756 40.9121582212 28.6139392642
C 23.2530041652 39.7155126349 28.1285802023
N 22.4882931707 38.5944915533 27.5897778661
C 23.0344435635 37.3757873395 27.3519864078
O 22.4014124892 36.4447461522 26.9519782802
C 24.5059409836 37.2262063187 27.6602722986
C 24.9061594951 36.7273218355 28.8939435953
C 25.4780123057 37.5758524847 26.7506811310
F 25.1091510121 38.0625485345 25.5709740762
C 26.8182652541 37.4760491090 27.0481762607
C 27.1936424763 37.0355791035 28.3038425919
C 26.2431449235 36.6582765661 29.2511104585
C 26.7071032525 36.3413977260 30.6706601512
C 25.9750288443 35.2257081012 31.3952721313
C 26.6594220972 34.0030618177 31.8498387405
C 28.0324213137 33.7701562306 31.7008246000
C 28.6124171022 32.6408462258 32.2354002969
C 27.8418011441 31.7023047306 32.9231002178
C 26.4892026688 31.9046081755 33.0624648335
C 25.9020598356 33.0541216070 32.5387644375
C 24.4645391352 33.2868590950 32.7484565964
O 23.7281581109 32.5338745467 33.3198699576
N 24.0150936627 34.4578268018 32.2251310314
N 24.7468619934 35.4225344354 31.6293050491
H 19.5274391599 44.2649150410 30.7934185969
H 18.6579109291 43.9977856423 29.2204419268
H 20.6892002274 44.7778712553 27.9761827410
H 21.5585362719 45.0344774168 29.5459052430
H 21.2565440998 42.6224856365 30.1109850320
H 19.8575974758 40.3620797719 26.4749552117
H 21.5322321520 40.3746849749 25.9645965613
H 20.4914256276 38.6388596197 28.2279819027
H 20.7523264848 38.0478684666 26.5986395729
H 23.0436961074 41.7891080668 28.5181868516
H 22.2102328480 40.7811403609 29.6717387571
H 23.9713956977 40.0607190561 27.3918050408
H 23.8221805009 39.3854012451 28.9874249123
H 24.1496118096 36.4516507400 29.5999390345
H 27.5479967062 37.7607522387 26.3120308665
H 28.2411954351 36.9903260631 28.5457749088
H 27.7616018520 36.1155944987 30.6383905204
H 26.6181923945 37.2478872453 31.2613109899
H 28.6568480639 34.4713407469 31.1823872141
H 29.6689936490 32.4802830903 32.1183566481
H 28.3081476602 30.8289169996 33.3422151782
H 25.8666653823 31.2029450610 33.5858525382
H 23.0493968648 34.6638159552 32.3176284715
--------------------------
OPTKING Finished Execution
--------------------------
Structure for next step:
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
C 19.594728682423 44.029004824659 29.745477402238
C 20.800959333622 44.490462568429 29.006459143411
C 20.629322017499 43.021584947291 29.335368530093
C 20.289649516639 42.123400018389 28.179858864464
O 19.300497916631 42.320416651461 27.512663587847
N 21.167372373373 41.120312592656 27.887900484543
C 20.867844895860 40.195191452302 26.808050081340
C 21.070553988945 38.785280405713 27.318925709546
C 22.410520875618 40.912158221191 28.613939264179
C 23.253004165227 39.715512634935 28.128580202286
N 22.488293170653 38.594491553263 27.589777866100
C 23.034443563517 37.375787339537 27.351986407823
O 22.401412489245 36.444746152241 26.951978280228
C 24.505940983601 37.226206318666 27.660272298625
C 24.906159495078 36.727321835512 28.893943595306
C 25.478012305707 37.575852484729 26.750681131035
F 25.109151012102 38.062548534473 25.570974076211
C 26.818265254073 37.476049108952 27.048176260702
C 27.193642476295 37.035579103462 28.303842591930
C 26.243144923535 36.658276566053 29.251110458509
C 26.707103252505 36.341397726039 30.670660151207
C 25.975028844292 35.225708101222 31.395272131334
C 26.659422097203 34.003061817727 31.849838740541
C 28.032421313686 33.770156230601 31.700824600040
C 28.612417102198 32.640846225797 32.235400296872
C 27.841801144106 31.702304730551 32.923100217839
C 26.489202668786 31.904608175478 33.062464833546
C 25.902059835620 33.054121606985 32.538764437536
C 24.464539135158 33.286859094984 32.748456596361
O 23.728158110861 32.533874546714 33.319869957610
N 24.015093662656 34.457826801780 32.225131031370
N 24.746861993412 35.422534435363 31.629305049062
H 19.527439159902 44.264915041043 30.793418596923
H 18.657910929107 43.997785642340 29.220441926798
H 20.689200227386 44.777871255342 27.976182740950
H 21.558536271870 45.034477416844 29.545905242980
H 21.256544099770 42.622485636502 30.110985031981
H 19.857597475778 40.362079771941 26.474955211732
H 21.532232151966 40.374684974931 25.964596561265
H 20.491425627560 38.638859619653 28.227981902664
H 20.752326484824 38.047868466578 26.598639572889
H 23.043696107434 41.789108066765 28.518186851637
H 22.210232847964 40.781140360929 29.671738757139
H 23.971395697665 40.060719056111 27.391805040818
H 23.822180500908 39.385401245079 28.987424912331
H 24.149611809646 36.451650740022 29.599939034474
H 27.547996706160 37.760752238660 26.312030866506
H 28.241195435129 36.990326063115 28.545774908782
H 27.761601851997 36.115594498695 30.638390520354
H 26.618192394539 37.247887245303 31.261310989940
H 28.656848063902 34.471340746908 31.182387214114
H 29.668993649017 32.480283090256 32.118356648094
H 28.308147660208 30.828916999622 33.342215178173
H 25.866665382330 31.202945060996 33.585852538186
H 23.049396864812 34.663815955214 32.317628471538
gradient() will perform analytic gradient computation.
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:52:18 2017
=> Loading Basis Set <=
Name: 6-311G*
Role: ORBITAL
Keyword: BASIS
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 114 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 5, 13, 30 entry O line 152 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 6, 11, 31-32 entry N line 133 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 17 entry F line 171 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
atoms 33-55 entry H line 37 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/6-311gs.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
2 Threads, 7629 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.594728682423 44.029004824659 29.745477402238 12.000000000000
C 20.800959333622 44.490462568429 29.006459143411 12.000000000000
C 20.629322017499 43.021584947291 29.335368530093 12.000000000000
C 20.289649516639 42.123400018389 28.179858864464 12.000000000000
O 19.300497916631 42.320416651461 27.512663587847 15.994914619560
N 21.167372373373 41.120312592656 27.887900484543 14.003074004780
C 20.867844895860 40.195191452302 26.808050081340 12.000000000000
C 21.070553988945 38.785280405713 27.318925709546 12.000000000000
C 22.410520875618 40.912158221191 28.613939264179 12.000000000000
C 23.253004165227 39.715512634935 28.128580202286 12.000000000000
N 22.488293170653 38.594491553263 27.589777866100 14.003074004780
C 23.034443563517 37.375787339537 27.351986407823 12.000000000000
O 22.401412489245 36.444746152241 26.951978280228 15.994914619560
C 24.505940983601 37.226206318666 27.660272298625 12.000000000000
C 24.906159495078 36.727321835512 28.893943595306 12.000000000000
C 25.478012305707 37.575852484729 26.750681131035 12.000000000000
F 25.109151012102 38.062548534473 25.570974076211 18.998403224000
C 26.818265254073 37.476049108952 27.048176260702 12.000000000000
C 27.193642476295 37.035579103462 28.303842591930 12.000000000000
C 26.243144923535 36.658276566053 29.251110458509 12.000000000000
C 26.707103252505 36.341397726039 30.670660151207 12.000000000000
C 25.975028844292 35.225708101222 31.395272131334 12.000000000000
C 26.659422097203 34.003061817727 31.849838740541 12.000000000000
C 28.032421313686 33.770156230601 31.700824600040 12.000000000000
C 28.612417102198 32.640846225797 32.235400296872 12.000000000000
C 27.841801144106 31.702304730551 32.923100217839 12.000000000000
C 26.489202668786 31.904608175478 33.062464833546 12.000000000000
C 25.902059835620 33.054121606985 32.538764437536 12.000000000000
C 24.464539135158 33.286859094984 32.748456596361 12.000000000000
O 23.728158110861 32.533874546714 33.319869957610 15.994914619560
N 24.015093662656 34.457826801780 32.225131031370 14.003074004780
N 24.746861993412 35.422534435363 31.629305049062 14.003074004780
H 19.527439159902 44.264915041043 30.793418596923 1.007825032070
H 18.657910929107 43.997785642340 29.220441926798 1.007825032070
H 20.689200227386 44.777871255342 27.976182740950 1.007825032070
H 21.558536271870 45.034477416844 29.545905242980 1.007825032070
H 21.256544099770 42.622485636502 30.110985031981 1.007825032070
H 19.857597475778 40.362079771941 26.474955211732 1.007825032070
H 21.532232151966 40.374684974931 25.964596561265 1.007825032070
H 20.491425627560 38.638859619653 28.227981902664 1.007825032070
H 20.752326484824 38.047868466578 26.598639572889 1.007825032070
H 23.043696107434 41.789108066765 28.518186851637 1.007825032070
H 22.210232847964 40.781140360929 29.671738757139 1.007825032070
H 23.971395697665 40.060719056111 27.391805040818 1.007825032070
H 23.822180500908 39.385401245079 28.987424912331 1.007825032070
H 24.149611809646 36.451650740022 29.599939034474 1.007825032070
H 27.547996706160 37.760752238660 26.312030866506 1.007825032070
H 28.241195435129 36.990326063115 28.545774908782 1.007825032070
H 27.761601851997 36.115594498695 30.638390520354 1.007825032070
H 26.618192394539 37.247887245303 31.261310989940 1.007825032070
H 28.656848063902 34.471340746908 31.182387214114 1.007825032070
H 29.668993649017 32.480283090256 32.118356648094 1.007825032070
H 28.308147660208 30.828916999622 33.342215178173 1.007825032070
H 25.866665382330 31.202945060996 33.585852538186 1.007825032070
H 23.049396864812 34.663815955214 32.317628471538 1.007825032070
Running in c1 symmetry.
Rotational constants: A = 0.00166 B = 0.00001 C = 0.00001 [cm^-1]
Rotational constants: A = 49.68850 B = 0.40891 C = 0.40650 [MHz]
Nuclear repulsion = 3017.796552301330394
Charge = 0
Multiplicity = 1
Electrons = 228
Nalpha = 114
Nbeta = 114
==> 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: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (6-311G* AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-4, 7-10, 12, 14-16, 18-29 entry C line 125 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 5, 13, 30 entry O line 229 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 6, 11, 31-32 entry N line 177 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 17 entry F line 281 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
atoms 33-55 entry H line 51 file /gne/research/apps/psi4/1.2dev-gne/x86_64-linux-2.6-rhel6/share/psi4/basis/cc-pvtz-jkfit.gbs
Reading orbitals from file 180, no projection.
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A 645 645 0 0 0 0
-------------------------------------------------------
Total 645 645 114 114 114 0
-------------------------------------------------------
==> Integral Setup <==
==> DFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Algorithm: Core
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2247044108E-04.
Using Symmetric Orthogonalization.
SCF Guess: Orbitals guess was supplied from a previous computation.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter 0: -1463.59927817634230 -1.46360e+03 4.01063e-03
@DF-RHF iter 1: -1464.23017370276420 -6.30896e-01 7.84316e-04
@DF-RHF iter 2: -1464.30741585500573 -7.72422e-02 3.95187e-04 DIIS
@DF-RHF iter 3: -1464.32383598986758 -1.64201e-02 1.40001e-04 DIIS
@DF-RHF iter 4: -1464.32680191230429 -2.96592e-03 5.10600e-05 DIIS
@DF-RHF iter 5: -1464.32721485916591 -4.12947e-04 1.39935e-05 DIIS
@DF-RHF iter 6: -1464.32728684123458 -7.19821e-05 6.46536e-06 DIIS
@DF-RHF iter 7: -1464.32730298415186 -1.61429e-05 2.46378e-06 DIIS
@DF-RHF iter 8: -1464.32730551391114 -2.52976e-06 1.13388e-06 DIIS
@DF-RHF iter 9: -1464.32730592004737 -4.06136e-07 4.49833e-07 DIIS
@DF-RHF iter 10: -1464.32730598289754 -6.28502e-08 1.39045e-07 DIIS
@DF-RHF iter 11: -1464.32730598839589 -5.49835e-09 5.70261e-08 DIIS
@DF-RHF iter 12: -1464.32730598906619 -6.70298e-10 1.88064e-08 DIIS
@DF-RHF iter 13: -1464.32730598919238 -1.26192e-10 6.58811e-09 DIIS
==> Post-Iterations <==
Orbital Energies (a.u.)
-----------------------
Doubly Occupied:
1A -26.317581 2A -20.518994 3A -20.515864
4A -20.505252 5A -15.633198 6A -15.624348
7A -15.587180 8A -15.582713 9A -11.361186
10A -11.354969 11A -11.346435 12A -11.339100
13A -11.305631 14A -11.286688 15A -11.285598
16A -11.281686 17A -11.266346 18A -11.266113
19A -11.264318 20A -11.263900 21A -11.263268
22A -11.260130 23A -11.260124 24A -11.259695
25A -11.259099 26A -11.258790 27A -11.258743
28A -11.253934 29A -11.253105 30A -11.244300
31A -11.239357 32A -11.230633 33A -1.646934
34A -1.419703 35A -1.403870 36A -1.388163
37A -1.359254 38A -1.280667 39A -1.235209
40A -1.199277 41A -1.190667 42A -1.163578
43A -1.157335 44A -1.078621 45A -1.072971
46A -1.063467 47A -1.055898 48A -1.055047
49A -1.007624 50A -0.981250 51A -0.925276
52A -0.917123 53A -0.895991 54A -0.895399
55A -0.881569 56A -0.857345 57A -0.835245
58A -0.832578 59A -0.822771 60A -0.785113
61A -0.783186 62A -0.767495 63A -0.760668
64A -0.733835 65A -0.726683 66A -0.721002
67A -0.712256 68A -0.710285 69A -0.701478
70A -0.695409 71A -0.678970 72A -0.670601
73A -0.659789 74A -0.650379 75A -0.646439
76A -0.642864 77A -0.638445 78A -0.636244
79A -0.633189 80A -0.628907 81A -0.625354
82A -0.620223 83A -0.616550 84A -0.601128
85A -0.598882 86A -0.575435 87A -0.568260
88A -0.563709 89A -0.558530 90A -0.554806
91A -0.544439 92A -0.539843 93A -0.535182
94A -0.532757 95A -0.531313 96A -0.527022
97A -0.523108 98A -0.518999 99A -0.513608
100A -0.512942 101A -0.511625 102A -0.480338
103A -0.442326 104A -0.430978 105A -0.427110
106A -0.423674 107A -0.414327 108A -0.400549
109A -0.382678 110A -0.367221 111A -0.365022
112A -0.361203 113A -0.345679 114A -0.337551
Virtual:
115A 0.066996 116A 0.083127 117A 0.102615
118A 0.118150 119A 0.131225 120A 0.134144
121A 0.152644 122A 0.154721 123A 0.158714
124A 0.168146 125A 0.170728 126A 0.175404
127A 0.184813 128A 0.186817 129A 0.190730
130A 0.194261 131A 0.196682 132A 0.207729
133A 0.213138 134A 0.217762 135A 0.222780
136A 0.224819 137A 0.229085 138A 0.236131
139A 0.247732 140A 0.252958 141A 0.262760
142A 0.267990 143A 0.270160 144A 0.286494
145A 0.291735 146A 0.297905 147A 0.304676
148A 0.321150 149A 0.330623 150A 0.341376
151A 0.345229 152A 0.350448 153A 0.358111
154A 0.360298 155A 0.371175 156A 0.377845
157A 0.385578 158A 0.387436 159A 0.391910
160A 0.402005 161A 0.409402 162A 0.414667
163A 0.418359 164A 0.423318 165A 0.428986
166A 0.432714 167A 0.439082 168A 0.447486
169A 0.448464 170A 0.457142 171A 0.460678
172A 0.471862 173A 0.483179 174A 0.489408
175A 0.491125 176A 0.496335 177A 0.501810
178A 0.508867 179A 0.525679 180A 0.532090
181A 0.534077 182A 0.540847 183A 0.547435
184A 0.548772 185A 0.554175 186A 0.556826
187A 0.560717 188A 0.568755 189A 0.575269
190A 0.575738 191A 0.581668 192A 0.582765
193A 0.587763 194A 0.593652 195A 0.595052
196A 0.597087 197A 0.602950 198A 0.610176
199A 0.613378 200A 0.620753 201A 0.622310
202A 0.626522 203A 0.627774 204A 0.631251
205A 0.636509 206A 0.640830 207A 0.648873
208A 0.656603 209A 0.660745 210A 0.664824
211A 0.673819 212A 0.677822 213A 0.684125
214A 0.694801 215A 0.700758 216A 0.704824
217A 0.707084 218A 0.709413 219A 0.721012
220A 0.721605 221A 0.727941 222A 0.732145
223A 0.738418 224A 0.740168 225A 0.745863
226A 0.748602 227A 0.756557 228A 0.758404
229A 0.760938 230A 0.769704 231A 0.773704
232A 0.778335 233A 0.780968 234A 0.789972
235A 0.794913 236A 0.797248 237A 0.800883
238A 0.804881 239A 0.808954 240A 0.810751
241A 0.814886 242A 0.817296 243A 0.819209
244A 0.822202 245A 0.827260 246A 0.831296
247A 0.835638 248A 0.836684 249A 0.839626
250A 0.850516 251A 0.854531 252A 0.858106
253A 0.860180 254A 0.862408 255A 0.867385
256A 0.874281 257A 0.880254 258A 0.885500
259A 0.893220 260A 0.895668 261A 0.899433
262A 0.906500 263A 0.913558 264A 0.920665
265A 0.923182 266A 0.926081 267A 0.938814
268A 0.941019 269A 0.946588 270A 0.953972
271A 0.960781 272A 0.962999 273A 0.970973
274A 0.991324 275A 0.998107 276A 0.998379
277A 1.011249 278A 1.026644 279A 1.033991
280A 1.040274 281A 1.045104 282A 1.045731
283A 1.053204 284A 1.061604 285A 1.067055
286A 1.077470 287A 1.088752 288A 1.090108
289A 1.096248 290A 1.101333 291A 1.106619
292A 1.118150 293A 1.129800 294A 1.142603
295A 1.144779 296A 1.149086 297A 1.157307
298A 1.160385 299A 1.182339 300A 1.195204
301A 1.198489 302A 1.201786 303A 1.208163
304A 1.209383 305A 1.229988 306A 1.230750
307A 1.242154 308A 1.250497 309A 1.258639
310A 1.260815 311A 1.265678 312A 1.278095
313A 1.289417 314A 1.291629 315A 1.297624
316A 1.312019 317A 1.317744 318A 1.330949
319A 1.345867 320A 1.351661 321A 1.360758
322A 1.369505 323A 1.391071 324A 1.401290
325A 1.406033 326A 1.411616 327A 1.429188
328A 1.438095 329A 1.440529 330A 1.448515
331A 1.451028 332A 1.459600 333A 1.466291
334A 1.471608 335A 1.486321 336A 1.497069
337A 1.514031 338A 1.524492 339A 1.529934
340A 1.532765 341A 1.560656 342A 1.565219
343A 1.574372 344A 1.577792 345A 1.588917
346A 1.598833 347A 1.612961 348A 1.624618
349A 1.645462 350A 1.658618 351A 1.661806
352A 1.672215 353A 1.682799 354A 1.701366
355A 1.706464 356A 1.709584 357A 1.716643
358A 1.726099 359A 1.731934 360A 1.738517
361A 1.750003 362A 1.759162 363A 1.759608
364A 1.767787 365A 1.778128 366A 1.788837
367A 1.797475 368A 1.804356 369A 1.822493
370A 1.833814 371A 1.837310 372A 1.846212
373A 1.847997 374A 1.855257 375A 1.858105
376A 1.861764 377A 1.873845 378A 1.884392
379A 1.895947 380A 1.916289 381A 1.924671
382A 1.932436 383A 1.939058 384A 1.943897
385A 1.947049 386A 1.956096 387A 1.970128
388A 1.980624 389A 1.986057 390A 1.991333
391A 2.000138 392A 2.006717 393A 2.011707
394A 2.015531 395A 2.026116 396A 2.032654
397A 2.044901 398A 2.066172 399A 2.068315
400A 2.079289 401A 2.090148 402A 2.097201
403A 2.102099 404A 2.112777 405A 2.116972
406A 2.127612 407A 2.131079 408A 2.146482
409A 2.154169 410A 2.165186 411A 2.172079
412A 2.185575 413A 2.189506 414A 2.193662
415A 2.195397 416A 2.206780 417A 2.211546
418A 2.219144 419A 2.227875 420A 2.230968
421A 2.239928 422A 2.254336 423A 2.266719
424A 2.278542 425A 2.284520 426A 2.290973
427A 2.303295 428A 2.321860 429A 2.323287
430A 2.336884 431A 2.346210 432A 2.377666
433A 2.411545 434A 2.425340 435A 2.427521
436A 2.453942 437A 2.485443 438A 2.488181
439A 2.498404 440A 2.513198 441A 2.545368
442A 2.547366 443A 2.564457 444A 2.578303
445A 2.583945 446A 2.590559 447A 2.598707
448A 2.612054 449A 2.619636 450A 2.623342
451A 2.628707 452A 2.637371 453A 2.644880
454A 2.651742 455A 2.661332 456A 2.664189
457A 2.672479 458A 2.675824 459A 2.711891
460A 2.716447 461A 2.729492 462A 2.734447
463A 2.746147 464A 2.754223 465A 2.764637
466A 2.796179 467A 2.808462 468A 2.831051
469A 2.838061 470A 2.851543 471A 2.867549
472A 2.886874 473A 2.910145 474A 2.912874
475A 2.913227 476A 2.924750 477A 2.941625
478A 2.943382 479A 2.950021 480A 2.954926
481A 2.970636 482A 2.973583 483A 3.004028
484A 3.015851 485A 3.017764 486A 3.019395
487A 3.040514 488A 3.055466 489A 3.084103
490A 3.094468 491A 3.101362 492A 3.112381
493A 3.119778 494A 3.126149 495A 3.158918
496A 3.173907 497A 3.180525 498A 3.190927
499A 3.205685 500A 3.210825 501A 3.232859
502A 3.247551 503A 3.256049 504A 3.259843
505A 3.267696 506A 3.273720 507A 3.274636
508A 3.301617 509A 3.326498 510A 3.339005
511A 3.344661 512A 3.347291 513A 3.351559
514A 3.354135 515A 3.384931 516A 3.411900
517A 3.433566 518A 3.440224 519A 3.447654
520A 3.471565 521A 3.485228 522A 3.496599
523A 3.508567 524A 3.528696 525A 3.537660
526A 3.582316 527A 3.585846 528A 3.595289
529A 3.622472 530A 3.628567 531A 3.640481
532A 3.665337 533A 3.677785 534A 3.688858
535A 3.691466 536A 3.701118 537A 3.713673
538A 3.715634 539A 3.719144 540A 3.731773
541A 3.737932 542A 3.749580 543A 3.759500
544A 3.761684 545A 3.768719 546A 3.775318
547A 3.786559 548A 3.804913 549A 3.833499
550A 3.840615 551A 3.847051 552A 3.860495
553A 3.874539 554A 3.894153 555A 3.912836
556A 3.924751 557A 3.934124 558A 3.951229
559A 3.988976 560A 3.991873 561A 4.022675
562A 4.040126 563A 4.057993 564A 4.078879
565A 4.090148 566A 4.101540 567A 4.149006
568A 4.168966 569A 4.180135 570A 4.218602
571A 4.231796 572A 4.243038 573A 4.252838
574A 4.269457 575A 4.311721 576A 4.319321
577A 4.362162 578A 4.372782 579A 4.382615
580A 4.411615 581A 4.415385 582A 4.419036
583A 4.451153 584A 4.461220 585A 4.528710
586A 4.580774 587A 4.591828 588A 4.626951
589A 4.649874 590A 4.723092 591A 4.764081
592A 4.966631 593A 5.045011 594A 5.215936
595A 5.225551 596A 5.226255 597A 5.238695
598A 5.317490 599A 5.385645 600A 5.496625
601A 5.507287 602A 5.518326 603A 5.523415
604A 5.644568 605A 5.656550 606A 5.674432
607A 6.022812 608A 6.236245 609A 6.255632
610A 6.297547 611A 6.752297 612A 6.926248
613A 7.221449 614A 24.398989 615A 24.430268
616A 24.588852 617A 24.676392 618A 24.759921
619A 24.786070 620A 24.868672 621A 24.876692
622A 24.952207 623A 24.959209 624A 24.960418
625A 24.973729 626A 24.991516 627A 25.009263
628A 25.017714 629A 25.033367 630A 25.042472
631A 25.087991 632A 25.196228 633A 25.218528
634A 25.221106 635A 25.252146 636A 25.313517
637A 25.335392 638A 36.905302 639A 36.976556
640A 36.986756 641A 37.044429 642A 51.736986
643A 51.739797 644A 51.741143 645A 68.767208
Final Occupation by Irrep:
A
DOCC [ 114 ]
Energy converged.
@DF-RHF Final Energy: -1464.32730598919238
=> Energetics <=
Nuclear Repulsion Energy = 3017.7965523013303937
One-Electron Energy = -8000.2342631249339320
Two-Electron Energy = 3518.1104048344113835
Total Energy = -1464.3273059891926096
Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr
Properties computed using the SCF density matrix
Nuclear Dipole Moment: (a.u.)
X: 10337.3060 Y: 16138.5119 Z: 12689.9920
Electronic Dipole Moment: (a.u.)
X: -10333.8690 Y: -16137.4422 Z: -12688.6009
Dipole Moment: (a.u.)
X: 3.4370 Y: 1.0697 Z: 1.3911 Total: 3.8591
Dipole Moment: (Debye)
X: 8.7361 Y: 2.7190 Z: 3.5358 Total: 9.8089
*** tstop() called on rescomp1066 at Sun Aug 6 17:59:27 2017
Module time:
user time = 1037.48 seconds = 17.29 minutes
system time = 13.81 seconds = 0.23 minutes
total time = 429 seconds = 7.15 minutes
Total time:
user time = 16182.81 seconds = 269.71 minutes
system time = 224.68 seconds = 3.74 minutes
total time = 7405 seconds = 123.42 minutes
*** tstart() called on rescomp1066
*** at Sun Aug 6 17:59:27 2017
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 19.594728682423 44.029004824659 29.745477402238 12.000000000000
C 20.800959333622 44.490462568429 29.006459143411 12.000000000000
C 20.629322017499 43.021584947291 29.335368530093 12.000000000000
C 20.289649516639 42.123400018389 28.179858864464 12.000000000000
O 19.300497916631 42.320416651461 27.512663587847 15.994914619560
N 21.167372373373 41.120312592656 27.887900484543 14.003074004780
C 20.867844895860 40.195191452302 26.808050081340 12.000000000000
C 21.070553988945 38.785280405713 27.318925709546 12.000000000000
C 22.410520875618 40.912158221191 28.613939264179 12.000000000000
C 23.253004165227 39.715512634935 28.128580202286 12.000000000000
N 22.488293170653 38.594491553263 27.589777866100 14.003074004780
C 23.034443563517 37.375787339537 27.351986407823 12.000000000000
O 22.401412489245 36.444746152241 26.951978280228 15.994914619560
C 24.505940983601 37.226206318666 27.660272298625 12.000000000000
C 24.906159495078 36.727321835512 28.893943595306 12.000000000000
C 25.478012305707 37.575852484729 26.750681131035 12.000000000000
F 25.109151012102 38.062548534473 25.570974076211 18.998403224000
C 26.818265254073 37.476049108952 27.048176260702 12.000000000000
C 27.193642476295 37.035579103462 28.303842591930 12.000000000000
C 26.243144923535 36.658276566053 29.251110458509 12.000000000000
C 26.707103252505 36.341397726039 30.670660151207 12.000000000000
C 25.975028844292 35.225708101222 31.395272131334 12.000000000000
C 26.659422097203 34.003061817727 31.849838740541 12.000000000000
C 28.032421313686 33.770156230601 31.700824600040 12.000000000000
C 28.612417102198 32.640846225797 32.235400296872 12.000000000000
C 27.841801144106 31.702304730551 32.923100217839 12.000000000000
C 26.489202668786 31.904608175478 33.062464833546 12.000000000000
C 25.902059835620 33.054121606985 32.538764437536 12.000000000000
C 24.464539135158 33.286859094984 32.748456596361 12.000000000000
O 23.728158110861 32.533874546714 33.319869957610 15.994914619560
N 24.015093662656 34.457826801780 32.225131031370 14.003074004780
N 24.746861993412 35.422534435363 31.629305049062 14.003074004780
H 19.527439159902 44.264915041043 30.793418596923 1.007825032070
H 18.657910929107 43.997785642340 29.220441926798 1.007825032070
H 20.689200227386 44.777871255342 27.976182740950 1.007825032070
H 21.558536271870 45.034477416844 29.545905242980 1.007825032070
H 21.256544099770 42.622485636502 30.110985031981 1.007825032070
H 19.857597475778 40.362079771941 26.474955211732 1.007825032070
H 21.532232151966 40.374684974931 25.964596561265 1.007825032070
H 20.491425627560 38.638859619653 28.227981902664 1.007825032070
H 20.752326484824 38.047868466578 26.598639572889 1.007825032070
H 23.043696107434 41.789108066765 28.518186851637 1.007825032070
H 22.210232847964 40.781140360929 29.671738757139 1.007825032070
H 23.971395697665 40.060719056111 27.391805040818 1.007825032070
H 23.822180500908 39.385401245079 28.987424912331 1.007825032070
H 24.149611809646 36.451650740022 29.599939034474 1.007825032070
H 27.547996706160 37.760752238660 26.312030866506 1.007825032070
H 28.241195435129 36.990326063115 28.545774908782 1.007825032070
H 27.761601851997 36.115594498695 30.638390520354 1.007825032070
H 26.618192394539 37.247887245303 31.261310989940 1.007825032070
H 28.656848063902 34.471340746908 31.182387214114 1.007825032070
H 29.668993649017 32.480283090256 32.118356648094 1.007825032070
H 28.308147660208 30.828916999622 33.342215178173 1.007825032070
H 25.866665382330 31.202945060996 33.585852538186 1.007825032070
H 23.049396864812 34.663815955214 32.317628471538 1.007825032070
Nuclear repulsion = 3017.796552301330394
==> Basis Set <==
Basis Set: 6-311G*
Blend: 6-311G*
Number of shells: 325
Number of basis function: 645
Number of Cartesian functions: 677
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 2
Integrals threads: 2
Memory (MB): 5722
Schwarz Cutoff: 0E+00
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (6-311G* AUX)
Blend: CC-PVTZ-JKFIT
Number of shells: 1030
Number of basis function: 3218
Number of Cartesian functions: 3877
Spherical Harmonics?: true
Max angular momentum: 4
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.001238476912 -0.000777916270 -0.000204458099
2 -0.000489055281 -0.001802618506 -0.000235239780
3 0.001459344264 0.001695919232 0.000648231377
4 0.006212122087 -0.001752218638 0.010798167422
5 -0.013836149225 0.002894616721 -0.009633749933
6 0.004243567681 -0.003732194631 -0.000158397039
7 -0.000580476678 -0.000377238555 0.000201440034
8 0.000409519494 -0.000185004057 0.002178120803
9 0.000183432113 0.000049492556 -0.002969243144
10 -0.002773133433 -0.001158395660 0.002996532521
11 0.000067910510 0.003336699165 -0.004310185733
12 0.001464624086 0.002049954935 -0.000483717607
13 -0.001064094081 -0.000545714838 -0.000619228143
14 -0.003513565339 0.001122855105 -0.000897623749
15 0.003414268610 -0.005469038095 0.001153878063
16 0.001660890919 -0.001096495454 -0.001370729419
17 -0.000912518999 0.000118179186 -0.000231427033
18 -0.000741441879 -0.000371090956 0.001140991668
19 0.002872047415 0.002615549274 -0.001069884331
20 -0.004995625858 -0.001582187948 0.000616697472
21 0.000028229998 0.001458413932 0.000777618964
22 0.001080321965 -0.001016595024 -0.000350154495
23 -0.000672287180 0.001252364978 -0.002959900939
24 -0.000723250649 0.000199596514 0.000298606128
25 0.003019126634 0.000988522110 0.000253561042
26 -0.001088568734 -0.001082519737 0.001849100720
27 0.000910048294 -0.000294436361 -0.001321868723
28 -0.003549711270 -0.002569860633 0.000757700217
29 0.006895325354 0.003730440385 -0.001054406371
30 -0.002209463211 -0.001282159678 0.001685559602
31 -0.005743189987 -0.003437142246 -0.000711518869
32 0.001931026652 0.006182302582 0.001976096633
33 -0.000215516052 0.000973724690 0.000545820427
34 -0.001887750489 0.000013796414 -0.000383281046
35 0.000700627259 0.000519653140 -0.000928550335
36 0.000669473215 0.001330432089 0.000935509457
37 0.000749838191 -0.001562712823 0.001729928732
38 -0.000070965720 -0.000033979741 -0.002302408521
39 0.001906518199 0.000126737347 0.000277356707
40 0.000969747490 0.000692519827 0.001553912889
41 -0.001705170535 -0.001044438609 -0.000037817844
42 -0.000025923341 0.000867218103 -0.002359781048
43 0.001366517887 0.001644365464 0.001580625547
44 0.002432180459 0.000041275248 0.000808740710
45 -0.001294649992 -0.001219929723 0.001643706081
46 -0.000496348875 -0.000075182438 -0.000377137933
47 0.000641423123 0.000238619165 -0.000288265800
48 0.000335700391 -0.000073845501 0.000107813139
49 0.000554383571 -0.002161684833 0.000650280825
50 0.001117411181 0.001241174816 -0.000983538152
51 0.000430537053 0.001192086647 -0.000232004800
52 0.000089130182 -0.000445130990 -0.000135587134
53 0.000637791119 -0.000073787774 0.000512395214
54 -0.000589231263 -0.000811205895 0.000567685305
55 -0.000513474073 -0.000541783633 -0.001635971242
*** tstop() called on rescomp1066 at Sun Aug 6 18:06:01 2017
Module time:
user time = 781.71 seconds = 13.03 minutes
system time = 4.71 seconds = 0.08 minutes
total time = 394 seconds = 6.57 minutes
Total time:
user time = 16964.52 seconds = 282.74 minutes
system time = 229.39 seconds = 3.82 minutes
total time = 7799 seconds = 129.98 minutes
-----------------------------------------
OPTKING 2.0: for geometry optimizations
- R.A. King, Bethel University
-----------------------------------------
At level 1: Red. Int., RFO, no backsteps, dynamic trust
Previous internal coordinate definitions found.
---Fragment 1 Geometry and Gradient---
C 37.0286708580 83.2027610221 56.2108059822
C 39.3081164418 84.0747897797 54.8142638658
C 38.9837689202 81.2990133531 55.4358125291
C 38.3418809187 79.6016898207 53.2522157172
O 36.4726552908 79.9739973009 51.9913993672
N 40.0005367385 77.7061292988 52.7004943370
C 39.4345118367 75.9579037038 50.6598728104
C 39.8175765073 73.2935579540 51.6252878357
C 42.3497469502 77.3127745433 54.0725087923
C 43.9418096391 75.0514421072 53.1553130892
N 42.4967152886 72.9330192736 52.1371242341
C 43.5287899585 70.6300020727 51.6877635012
O 42.3325345945 68.8705892103 50.9318576891
C 46.3095170877 70.3473349086 52.2703394054
C 47.0658204677 69.4045798635 54.6016402942
C 48.1464656681 71.0080704058 50.5514612058
F 47.4494188421 71.9277926498 48.3221379552
C 50.6791766893 70.8194693585 51.1136455267
C 51.3885368358 69.9871016784 53.4865110071
C 49.5923567711 69.2741032134 55.2765878494
C 50.4691109499 68.6752889885 57.9591480006
C 49.0856908095 66.5669411483 59.3284661956
C 50.3790066247 64.2564745151 60.1874725962
C 52.9735991245 63.8163467406 59.9058766807
C 54.0696323230 61.6822601124 60.9160783450
C 52.6133792086 59.9086737220 62.2156428573
C 50.0573385225 60.2909718287 62.4790038136
C 48.9477993669 62.4632374003 61.4893534894
C 46.2312789327 62.9030475135 61.8856142418
O 44.8397204673 61.4801129349 62.9654290032
N 45.3819500780 65.1158557898 60.8966722456
N 46.7647918159 66.9388890155 59.7707243162
H 36.9015120888 83.6485667230 58.1911278435
H 35.2583418678 83.1437653174 55.2186327235
H 39.0969223382 84.6179134862 52.8673236240
H 40.7397293797 85.1028288555 55.8336692574
H 40.1690468802 80.5448249558 56.9015153019
H 37.5254208863 76.2732769227 50.0304147306
H 40.6900217969 76.2970973042 49.0659766517
H 38.7231825085 73.0168627682 53.3431550801
H 39.2162136765 71.9000513419 50.2641443001
H 43.5462747325 78.9699695837 53.8915629561
H 41.9712574303 77.0651866689 56.0714601375
H 45.2993728916 75.7037877025 51.7630098125
H 45.0173970349 74.4276219870 54.7782943819
H 45.6361525357 68.8836369902 55.9357783253
H 52.0581692843 71.3574803028 49.7225323377
H 53.3681250377 69.9015858254 53.9436968286
H 52.4618245105 68.2485827289 57.8981672359
H 50.3010937781 70.3883059222 59.0753163260
H 54.1535946725 65.1413934450 58.9261720043
H 56.0662726350 61.3788397592 60.6948979032
H 53.4946464071 58.2582101027 63.0076553505
H 48.8809135436 58.9650207048 63.4680632367
H 43.5570476027 65.5051188761 61.0714670756
0.0012384769 -0.0007779163 -0.0002044581
-0.0004890553 -0.0018026185 -0.0002352398
0.0014593443 0.0016959192 0.0006482314
0.0062121221 -0.0017522186 0.0107981674
-0.0138361492 0.0028946167 -0.0096337499
0.0042435677 -0.0037321946 -0.0001583970
-0.0005804767 -0.0003772386 0.0002014400
0.0004095195 -0.0001850041 0.0021781208
0.0001834321 0.0000494926 -0.0029692431
-0.0027731334 -0.0011583957 0.0029965325
0.0000679105 0.0033366992 -0.0043101857
0.0014646241 0.0020499549 -0.0004837176
-0.0010640941 -0.0005457148 -0.0006192281
-0.0035135653 0.0011228551 -0.0008976237
0.0034142686 -0.0054690381 0.0011538781
0.0016608909 -0.0010964955 -0.0013707294
-0.0009125190 0.0001181792 -0.0002314270
-0.0007414419 -0.0003710910 0.0011409917
0.0028720474 0.0026155493 -0.0010698843
-0.0049956259 -0.0015821879 0.0006166975
0.0000282300 0.0014584139 0.0007776190
0.0010803220 -0.0010165950 -0.0003501545
-0.0006722872 0.0012523650 -0.0029599009
-0.0007232506 0.0001995965 0.0002986061
0.0030191266 0.0009885221 0.0002535610
-0.0010885687 -0.0010825197 0.0018491007
0.0009100483 -0.0002944364 -0.0013218687
-0.0035497113 -0.0025698606 0.0007577002
0.0068953254 0.0037304404 -0.0010544064
-0.0022094632 -0.0012821597 0.0016855596
-0.0057431900 -0.0034371422 -0.0007115189
0.0019310267 0.0061823026 0.0019760966
-0.0002155161 0.0009737247 0.0005458204
-0.0018877505 0.0000137964 -0.0003832810
0.0007006273 0.0005196531 -0.0009285503
0.0006694732 0.0013304321 0.0009355095
0.0007498382 -0.0015627128 0.0017299287
-0.0000709657 -0.0000339797 -0.0023024085
0.0019065182 0.0001267373 0.0002773567
0.0009697475 0.0006925198 0.0015539129
-0.0017051705 -0.0010444386 -0.0000378178
-0.0000259233 0.0008672181 -0.0023597810
0.0013665179 0.0016443655 0.0015806255
0.0024321805 0.0000412752 0.0008087407
-0.0012946500 -0.0012199297 0.0016437061
-0.0004963489 -0.0000751824 -0.0003771379
0.0006414231 0.0002386192 -0.0002882658
0.0003357004 -0.0000738455 0.0001078131
0.0005543836 -0.0021616848 0.0006502808
0.0011174112 0.0012411748 -0.0009835382
0.0004305371 0.0011920866 -0.0002320048
0.0000891302 -0.0004451310 -0.0001355871
0.0006377911 -0.0000737878 0.0005123952
-0.0005892313 -0.0008112059 0.0005676853
-0.0005134741 -0.0005417836 -0.0016359712
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.811874 1.487980
R(1,3) = 2.836773 1.501155
R(1,33) = 2.033860 1.076272
R(1,34) = 2.030259 1.074367
R(2,3) = 2.862946 1.515006
R(2,35) = 2.032280 1.075436
R(2,36) = 2.036067 1.077440
R(3,4) = 2.839194 1.502437
R(3,37) = 2.030263 1.074369
R(4,5) = 2.285230 1.209292
R(4,6) = 2.578504 1.364486
R(6,7) = 2.746054 1.453149
R(6,9) = 2.748807 1.454606
R(7,8) = 2.859633 1.513253
R(7,38) = 2.034774 1.076756
R(7,39) = 2.057149 1.088596
R(8,11) = 2.751318 1.455935
R(8,40) = 2.055560 1.087755
R(8,41) = 2.038678 1.078822
R(9,10) = 2.913681 1.541853
R(9,42) = 2.052003 1.085873
R(9,43) = 2.049478 1.084537
R(10,11) = 2.759116 1.460061
R(10,44) = 2.051107 1.085399
R(10,45) = 2.044531 1.081919
R(11,12) = 2.563395 1.356490
R(12,13) = 2.257865 1.194811
R(12,14) = 2.855125 1.510867
R(14,15) = 2.625975 1.389606
R(14,16) = 2.601056 1.376420
R(15,20) = 2.618390 1.385592
R(15,46) = 2.023674 1.070882
R(16,17) = 2.510308 1.328398
R(16,18) = 2.601201 1.376496
R(18,19) = 2.612761 1.382613
R(18,47) = 2.031323 1.074930
R(19,20) = 2.634199 1.393958
R(19,48) = 2.033495 1.076079
R(20,21) = 2.885031 1.526693
R(21,22) = 2.869497 1.518473
R(21,49) = 2.038800 1.078886
R(21,50) = 2.051460 1.085586
R(22,23) = 2.783669 1.473054
R(22,32) = 2.391759 1.265664
R(23,24) = 2.646681 1.400563
R(23,28) = 2.637982 1.395960
R(24,25) = 2.603099 1.377500
R(24,51) = 2.026810 1.072542
R(25,26) = 2.637262 1.395579
R(25,52) = 2.031639 1.075097
R(26,27) = 2.597856 1.374726
R(26,53) = 2.031735 1.075148
R(27,28) = 2.632342 1.392975
R(27,54) = 2.029867 1.074159
R(28,29) = 2.780277 1.471259
R(29,30) = 2.264327 1.198230
R(29,31) = 2.568246 1.359057
R(31,32) = 2.550188 1.349502
R(31,55) = 1.874126 0.991745
B(1,2,3) = 1.046798 59.977096
B(1,2,35) = 2.065125 118.322930
B(1,2,36) = 2.069072 118.549083
B(1,3,2) = 1.031804 59.117989
B(1,3,4) = 2.043720 117.096557
B(1,3,37) = 2.042522 117.027899
B(2,1,3) = 1.062991 60.904915
B(2,1,33) = 2.055890 117.793807
B(2,1,34) = 2.063673 118.239741
B(2,3,4) = 2.024458 115.992880
B(2,3,37) = 2.038406 116.792062
B(3,1,33) = 2.044508 117.141670
B(3,1,34) = 2.035269 116.612345
B(3,2,35) = 2.043531 117.085700
B(3,2,36) = 2.049357 117.419529
B(3,4,5) = 2.108139 120.787457
B(3,4,6) = 2.047230 117.297618
B(4,3,37) = 2.054590 117.719353
B(4,6,7) = 2.087970 119.631842
B(4,6,9) = 2.150948 123.240240
B(5,4,6) = 2.126898 121.862260
B(6,7,8) = 1.890905 108.340855
B(6,7,38) = 1.901385 108.941345
B(6,7,39) = 1.923032 110.181604
B(6,9,10) = 2.005253 114.892528
B(6,9,42) = 1.916390 109.801057
B(6,9,43) = 1.924403 110.260154
B(7,6,9) = 2.044254 117.127101
B(7,8,11) = 1.891611 108.381327
B(7,8,40) = 1.913713 109.647695
B(7,8,41) = 1.951893 111.835219
B(8,7,38) = 1.954682 111.995013
B(8,7,39) = 1.910752 109.478053
B(8,11,10) = 2.069230 118.558169
B(8,11,12) = 2.068237 118.501250
B(9,10,11) = 2.010721 115.205813
B(9,10,44) = 1.905505 109.177399
B(9,10,45) = 1.848735 105.924705
B(10,9,42) = 1.855021 106.284884
B(10,9,43) = 1.890388 108.311282
B(10,11,12) = 2.145539 122.930315
B(11,8,40) = 1.923386 110.201875
B(11,8,41) = 1.898504 108.776254
B(11,10,44) = 1.918085 109.898196
B(11,10,45) = 1.911563 109.524508
B(11,12,13) = 2.147733 123.056045
B(11,12,14) = 2.032314 116.442987
B(12,14,15) = 2.091160 119.814646
B(12,14,16) = 2.126850 121.859517
B(13,12,14) = 2.102701 120.475914
B(14,15,20) = 2.123090 121.644089
B(14,15,46) = 2.064890 118.309497
B(14,16,17) = 2.075830 118.936290
B(14,16,18) = 2.125151 121.762180
B(15,14,16) = 2.065169 118.325483
B(15,20,19) = 2.059285 117.988357
B(15,20,21) = 2.145113 122.905930
B(16,18,19) = 2.075707 118.929257
B(16,18,47) = 2.087224 119.589142
B(17,16,18) = 2.081579 119.265719
B(18,19,20) = 2.115613 121.215695
B(18,19,48) = 2.073599 118.808464
B(19,18,47) = 2.120013 121.467806
B(19,20,21) = 2.072390 118.739176
B(20,15,46) = 2.093149 119.928613
B(20,19,48) = 2.093966 119.975441
B(20,21,22) = 2.037224 116.724331
B(20,21,49) = 1.888786 108.219472
B(20,21,50) = 1.883566 107.920365
B(21,22,23) = 2.133066 122.215675
B(21,22,32) = 2.028407 116.219135
B(22,21,49) = 1.908913 109.372639
B(22,21,50) = 1.890628 108.325027
B(22,23,24) = 2.165976 124.101285
B(22,23,28) = 2.053803 117.674233
B(22,32,31) = 2.090538 119.779023
B(23,22,32) = 2.120998 121.524238
B(23,24,25) = 2.103432 120.517763
B(23,24,51) = 2.109994 120.893767
B(23,28,27) = 2.115103 121.186479
B(23,28,29) = 2.086219 119.531534
B(24,23,28) = 2.061590 118.120420
B(24,25,26) = 2.106071 120.668980
B(24,25,52) = 2.087464 119.602903
B(25,24,51) = 2.069653 118.582408
B(25,26,27) = 2.087808 119.622612
B(25,26,53) = 2.093114 119.926621
B(26,25,52) = 2.089645 119.727826
B(26,27,28) = 2.092138 119.870666
B(26,27,54) = 2.121747 121.567159
B(27,26,53) = 2.102259 120.450541
B(27,28,29) = 2.081504 119.261382
B(28,27,54) = 2.069120 118.551834
B(28,29,30) = 2.176115 124.682178
B(28,29,31) = 1.987267 113.861994
B(29,31,32) = 2.222592 127.345165
B(29,31,55) = 2.054501 117.714250
B(30,29,31) = 2.119799 121.455563
B(32,31,55) = 2.005022 114.879305
B(33,1,34) = 2.012723 115.320521
B(35,2,36) = 2.001798 114.694554
B(38,7,39) = 1.883229 107.901087
B(40,8,41) = 1.884851 107.994033
B(42,9,43) = 1.866333 106.933013
B(44,10,45) = 1.862612 106.719814
B(49,21,50) = 1.845320 105.729019
D(1,2,3,4) = 1.874294 107.389146
D(1,2,3,37) = -1.866248 -106.928127
D(1,3,2,35) = -1.896449 -108.658534
D(1,3,2,36) = 1.898672 108.785919
D(1,3,4,5) = 0.156050 8.941005
D(1,3,4,6) = -3.030765 -173.650034
D(2,1,3,4) = -1.841718 -105.522656
D(2,1,3,37) = 1.859297 106.529885
D(2,3,1,33) = -1.890605 -108.323688
D(2,3,1,34) = 1.903755 109.077104
D(2,3,4,5) = -1.011978 -57.982054
D(2,3,4,6) = 2.084393 119.426907
D(3,1,2,35) = 1.860786 106.615186
D(3,1,2,36) = -1.866153 -106.922696
D(3,2,1,33) = 1.872171 107.267522
D(3,2,1,34) = -1.857738 -106.440575
D(3,4,6,7) = 3.107075 178.022280
D(3,4,6,9) = -0.028609 -1.639196
D(4,3,1,33) = 2.550863 146.153656
D(4,3,1,34) = 0.062037 3.554448
D(4,3,2,35) = -0.022155 -1.269388
D(4,3,2,36) = -2.510219 -143.824935
D(4,6,7,8) = -2.289592 -131.183982
D(4,6,7,38) = -0.159103 -9.115908
D(4,6,7,39) = 1.903672 109.072351
D(4,6,9,10) = 3.134886 179.615739
D(4,6,9,42) = -1.058946 -60.673111
D(4,6,9,43) = 0.993082 56.899400
D(5,4,3,37) = 2.734291 156.663313
D(5,4,6,7) = -0.080260 -4.598532
D(5,4,6,9) = 3.067242 175.739993
D(6,4,3,37) = -0.452524 -25.927726
D(6,7,8,11) = -1.165990 -66.806297
D(6,7,8,40) = 0.934221 53.526921
D(6,7,8,41) = 3.024488 173.290388
D(6,9,10,11) = -0.546490 -31.311547
D(6,9,10,44) = 1.621074 92.880702
D(6,9,10,45) = -2.662289 -152.537943
D(7,6,9,10) = -0.000936 -0.053639
D(7,6,9,42) = 2.088418 119.657511
D(7,6,9,43) = -2.142740 -122.769978
D(7,8,11,10) = 0.634353 36.345774
D(7,8,11,12) = -2.526979 -144.785211
D(8,7,6,9) = 0.846448 48.497888
D(8,11,10,9) = 0.200350 11.479200
D(8,11,10,44) = -1.960596 -112.333869
D(8,11,10,45) = 2.281694 130.731420
D(8,11,12,13) = -0.022915 -1.312925
D(8,11,12,14) = -3.132816 -179.497157
D(9,6,7,38) = 2.976938 170.565961
D(9,6,7,39) = -1.243473 -71.245779
D(9,10,11,12) = -2.920575 -167.336616
D(10,11,8,40) = -1.459824 -83.641743
D(10,11,8,41) = 2.760139 158.144305
D(10,11,12,13) = 3.098021 177.503531
D(10,11,12,14) = -0.011880 -0.680701
D(11,8,7,38) = 3.019656 173.013555
D(11,8,7,39) = 0.931612 53.377451
D(11,10,9,42) = -2.669550 -152.953959
D(11,10,9,43) = 1.613479 92.445521
D(11,12,14,15) = 1.650005 94.538332
D(11,12,14,16) = -1.487746 -85.241589
D(12,11,8,40) = 1.662029 95.227272
D(12,11,8,41) = -0.401193 -22.986680
D(12,11,10,44) = 1.201665 68.850315
D(12,11,10,45) = -0.839231 -48.084396
D(12,14,15,20) = -3.064688 -175.593674
D(12,14,15,46) = 0.007957 0.455908
D(12,14,16,17) = 0.004067 0.233032
D(12,14,16,18) = 3.107379 178.039704
D(13,12,14,15) = -1.460768 -83.695859
D(13,12,14,16) = 1.684665 96.524220
D(14,15,20,19) = -0.062322 -3.570797
D(14,15,20,21) = 2.956289 169.382872
D(14,16,18,19) = -0.020997 -1.203029
D(14,16,18,47) = -3.139359 -179.872048
D(15,14,16,17) = -3.133739 -179.550047
D(15,14,16,18) = -0.030428 -1.743375
D(15,20,19,18) = 0.008723 0.499786
D(15,20,19,48) = -3.136932 -179.732985
D(15,20,21,22) = 0.747645 42.836919
D(15,20,21,49) = 2.908860 166.665386
D(15,20,21,50) = -1.385026 -79.356165
D(16,14,15,20) = 0.073199 4.193978
D(16,14,15,46) = -3.137342 -179.756440
D(16,18,19,20) = 0.032071 1.837552
D(16,18,19,48) = -3.105505 -177.932332
D(17,16,18,19) = 3.082192 176.596609
D(17,16,18,47) = -0.036170 -2.072410
D(18,19,20,21) = -3.015138 -172.754687
D(19,20,15,46) = -3.133871 -179.557596
D(19,20,21,22) = -2.517807 -144.259697
D(19,20,21,49) = -0.356592 -20.431230
D(19,20,21,50) = 1.632707 93.547219
D(20,19,18,47) = -3.133205 -179.519424
D(20,21,22,23) = 2.068345 118.507458
D(20,21,22,32) = -1.113314 -63.788172
D(21,20,15,46) = -0.115260 -6.603927
D(21,20,19,48) = 0.122392 7.012541
D(21,22,23,24) = 0.036417 2.086566
D(21,22,23,28) = 3.111918 178.299766
D(21,22,32,31) = 3.098794 177.547804
D(22,23,24,25) = 3.062954 175.494357
D(22,23,24,51) = -0.062784 -3.597269
D(22,23,28,27) = -3.082295 -176.602470
D(22,23,28,29) = 0.030264 1.734017
D(22,32,31,29) = 0.120951 6.929982
D(22,32,31,55) = -3.071882 -176.005856
D(23,22,21,49) = -0.082532 -4.728746
D(23,22,21,50) = -2.085855 -119.510691
D(23,22,32,31) = -0.082566 -4.730658
D(23,24,25,26) = 0.011126 0.637483
D(23,24,25,52) = -3.133896 -179.559007
D(23,28,27,26) = 0.019125 1.095779
D(23,28,27,54) = 3.140623 179.944471
D(23,28,29,30) = 3.135611 179.657284
D(23,28,29,31) = -0.002736 -0.156748
D(24,23,22,32) = -3.063007 -175.497375
D(24,23,28,27) = -0.002749 -0.157489
D(24,23,28,29) = 3.109810 178.178999
D(24,25,26,27) = 0.005394 0.309033
D(24,25,26,53) = -3.133200 -179.519141
D(25,24,23,28) = -0.012273 -0.703175
D(25,26,27,28) = -0.020280 -1.161984
D(25,26,27,54) = -3.141157 -179.975054
D(26,25,24,51) = 3.137226 179.749809
D(26,27,28,29) = -3.093511 -177.245123
D(27,26,25,52) = -3.132765 -179.494233
D(27,28,29,30) = -0.034452 -1.973971
D(27,28,29,31) = 3.110386 178.211998
D(28,23,22,32) = 0.012493 0.715824
D(28,23,24,51) = -3.138011 -179.794801
D(28,27,26,53) = 3.118297 178.665274
D(28,29,31,32) = -0.073899 -4.234115
D(28,29,31,55) = 3.120203 178.774475
D(29,28,27,54) = 0.027988 1.603569
D(30,29,31,32) = 3.070822 175.945156
D(30,29,31,55) = -0.018261 -1.046254
D(32,22,21,49) = 3.018994 172.975624
D(32,22,21,50) = 1.015671 58.193678
D(33,1,2,35) = -2.550228 -146.117292
D(33,1,2,36) = 0.006018 0.344826
D(33,1,3,37) = -0.031308 -1.793803
D(34,1,2,35) = 0.003048 0.174610
D(34,1,2,36) = 2.559294 146.636728
D(34,1,3,37) = -2.520133 -144.393011
D(35,2,3,37) = 2.520488 144.413339
D(36,2,3,37) = 0.032425 1.857791
D(38,7,8,40) = -1.163318 -66.653226
D(38,7,8,41) = 0.926949 53.110241
D(39,7,8,40) = 3.031823 173.710669
D(39,7,8,41) = -1.161095 -66.525864
D(42,9,10,44) = -0.501987 -28.761710
D(42,9,10,45) = 1.497835 85.819645
D(43,9,10,44) = -2.502143 -143.362230
D(43,9,10,45) = -0.502321 -28.780875
D(47,18,19,48) = 0.012404 0.710692
D(51,24,25,52) = -0.007796 -0.446681
D(52,25,26,53) = 0.011826 0.677593
D(53,26,27,54) = -0.002580 -0.147796
R(15,32) = 5.734952 3.034806
Current energy : -1464.3273059892
Energy change for the previous step:
Projected : -0.0014223704
Actual : -0.0010226101
Performing BFGS update.
Previous computed or guess Hessian on step 1.
Steps to be used in Hessian update: 8 7
Taking RFO optimization step.
Going to follow RFO solution 1.
Rejecting RFO root 1 because normalization gives large value.
Using RFO vector 2.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.12500
Iter |step| alpha rfo_root
------------------------------------------------
0 1.14999 1.00000 2
1 0.71897 1.45792 2
2 0.47315 2.93902 2
3 46.89250 7.24196 2
4 0.45797 3.13720 2
5 52.08988 7.72879 2
6 0.51038 2.53424 2
7 33.09677 6.20450 2
8 0.40322 4.07992 2
9 71.00991 10.23272 2
10 230.74323 -2.18720 1
11 115.40285 -4.37321 1
12 57.73266 -8.74168 1
13 28.89759 -17.46442 1
14 14.48009 -34.85323 1
15 7.27140 -69.40533 1
16 3.66720 -137.61657 1
17 1.86537 -270.53862 1
18 0.96499 -522.93471 1
19 0.51589 -978.08714 1
20 0.29349 -1719.06610 1
21 0.18645 -2705.75249 1
22 0.14023 -3597.28439 1
23 0.12649 -3987.95372 1
24 0.12502 -4035.00704 1
Failed to converge alpha. Doing simple step scaling instead.
25 145.16678 1.00000 326
------------------------------------------------
Change in coordinate exceeds step limit of 0.12500.
Scaling displacements by 0.00086
Norm of target step-size 0.12500
Projected energy change by RFO approximation: 0.0009333214
Back-transformation to cartesian coordinates...
Could not converge backtransformation.
Using first guess instead.
--- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG ---
---------------------------------------------------------------------------
Coordinate Previous Force Change New
---------- -------- ------ ------ ------
1 R(1,2) = 1.487980 -0.004237 -0.003836 1.484144
2 R(1,3) = 1.501155 -0.003391 0.002773 1.503928
3 R(1,33) = 1.076272 -0.006248 0.000189 1.076461
4 R(1,34) = 1.074367 -0.015101 -0.000648 1.073719
5 R(2,3) = 1.515006 -0.000009 -0.001432 1.513573
6 R(2,35) = 1.075436 -0.007873 -0.000361 1.075076
7 R(2,36) = 1.077440 -0.013271 -0.000538 1.076902
8 R(3,4) = 1.502437 -0.019424 0.001535 1.503972
9 R(3,37) = 1.074369 -0.018678 0.004672 1.079041
10 R(4,5) = 1.209292 -0.140917 0.014292 1.223584
11 R(4,6) = 1.364486 -0.043662 0.002836 1.367322
12 R(6,7) = 1.453149 -0.005478 0.002154 1.455304
13 R(6,9) = 1.454606 0.007627 -0.005787 1.448819
14 R(7,8) = 1.513253 0.000943 -0.002856 1.510397
15 R(7,38) = 1.076756 -0.006373 -0.001187 1.075569
16 R(7,39) = 1.088596 -0.007988 0.000526 1.089122
17 R(8,11) = 1.455935 0.007307 0.005531 1.461466
18 R(8,40) = 1.087755 -0.005677 0.000290 1.088046
19 R(8,41) = 1.078822 -0.010234 -0.002426 1.076396
20 R(9,10) = 1.541853 0.006891 0.000876 1.542730
21 R(9,42) = 1.085873 -0.007360 0.000203 1.086076
22 R(9,43) = 1.084537 -0.008986 0.002010 1.086547
23 R(10,11) = 1.460061 0.003544 -0.009862 1.450199
24 R(10,44) = 1.085399 -0.008848 0.000398 1.085797
25 R(10,45) = 1.081919 -0.008205 0.001972 1.083891
26 R(11,12) = 1.356490 -0.008320 -0.002471 1.354019
27 R(12,13) = 1.194811 -0.009856 0.006892 1.201703
28 R(12,14) = 1.510867 0.001522 -0.002781 1.508086
29 R(14,15) = 1.389606 -0.010156 0.000054 1.389660
30 R(14,16) = 1.376420 -0.011519 -0.005388 1.371032
31 R(15,20) = 1.385592 0.011526 -0.000746 1.384846
32 R(15,46) = 1.070882 -0.001000 -0.001647 1.069235
33 R(16,17) = 1.328398 -0.004138 -0.002042 1.326356
34 R(16,18) = 1.376496 -0.011692 0.003131 1.379627
35 R(18,19) = 1.382613 -0.005018 0.000835 1.383448
36 R(18,47) = 1.074930 -0.005735 -0.001865 1.073065
37 R(19,20) = 1.393958 -0.023389 -0.000162 1.393796
38 R(19,48) = 1.076079 -0.002918 -0.000416 1.075663
39 R(20,21) = 1.526693 -0.013225 0.007120 1.533813
40 R(21,22) = 1.518473 0.001820 0.002140 1.520613
41 R(21,49) = 1.078886 -0.008031 -0.003605 1.075281
42 R(21,50) = 1.085586 -0.003376 0.000859 1.086445
43 R(22,23) = 1.473054 0.005314 0.009547 1.482602
44 R(22,32) = 1.265664 -0.015391 -0.007748 1.257916
45 R(23,24) = 1.400563 -0.007165 0.004472 1.405035
46 R(23,28) = 1.395960 -0.013522 -0.004604 1.391356
47 R(24,25) = 1.377500 -0.014460 0.000460 1.377960
48 R(24,51) = 1.072542 -0.009410 -0.004245 1.068297
49 R(25,26) = 1.395579 -0.019819 -0.005363 1.390216
50 R(25,52) = 1.075097 -0.001391 -0.000229 1.074868
51 R(26,27) = 1.374726 -0.008737 -0.005195 1.369531
52 R(26,53) = 1.075148 -0.004419 -0.001016 1.074132
53 R(27,28) = 1.392975 -0.013010 -0.001912 1.391064
54 R(27,54) = 1.074159 -0.009458 -0.001523 1.072637
55 R(28,29) = 1.471259 0.009694 -0.005763 1.465496
56 R(29,30) = 1.198230 -0.024447 -0.013467 1.184764
57 R(29,31) = 1.359057 -0.009321 -0.003102 1.355955
58 R(31,32) = 1.349502 -0.030361 -0.003405 1.346096
59 R(31,55) = 0.991745 -0.001935 -0.000570 0.991175
60 B(1,2,3) = 59.977096 -0.000005 0.237269 60.214365
61 B(1,2,35) = 118.322930 -0.000015 -0.135028 118.187902
62 B(1,2,36) = 118.549083 0.000003 -0.024324 118.524758
63 B(1,3,2) = 59.117989 -0.000010 -0.195151 58.922838
64 B(1,3,4) = 117.096557 0.000026 -0.118939 116.977617
65 B(1,3,37) = 117.027899 -0.000012 0.151516 117.179415
66 B(2,1,3) = 60.904915 0.000015 -0.042118 60.862797
67 B(2,1,33) = 117.793807 0.000004 0.075322 117.869129
68 B(2,1,34) = 118.239741 -0.000019 0.005773 118.245513
69 B(2,3,4) = 115.992880 0.000007 0.118863 116.111742
70 B(2,3,37) = 116.792062 -0.000007 0.071956 116.864018
71 B(3,1,33) = 117.141670 -0.000024 0.127135 117.268805
72 B(3,1,34) = 116.612345 -0.000013 -0.079291 116.533054
73 B(3,2,35) = 117.085700 -0.000006 -0.120882 116.964818
74 B(3,2,36) = 117.419529 -0.000015 0.028066 117.447596
75 B(3,4,5) = 120.787457 -0.000108 0.387760 121.175217
76 B(3,4,6) = 117.297618 0.000199 -1.093689 116.203928
77 B(4,3,37) = 117.719353 -0.000005 -0.064643 117.654710
78 B(4,6,7) = 119.631842 -0.000107 0.783084 120.414926
79 B(4,6,9) = 123.240240 0.000122 -0.837003 122.403238
80 B(5,4,6) = 121.862260 -0.000090 0.710779 122.573039
81 B(6,7,8) = 108.340855 0.000059 -0.306050 108.034805
82 B(6,7,38) = 108.941345 -0.000053 0.145076 109.086421
83 B(6,7,39) = 110.181604 -0.000001 0.084644 110.266247
84 B(6,9,10) = 114.892528 -0.000015 0.072708 114.965236
85 B(6,9,42) = 109.801057 0.000021 -0.149778 109.651279
86 B(6,9,43) = 110.260154 0.000006 -0.077941 110.182213
87 B(7,6,9) = 117.127101 -0.000015 0.053715 117.180816
88 B(7,8,11) = 108.381327 0.000018 -0.191612 108.189715
89 B(7,8,40) = 109.647695 -0.000026 0.196480 109.844175
90 B(7,8,41) = 111.835219 0.000010 -0.147121 111.688098
91 B(8,7,38) = 111.995013 -0.000002 -0.064893 111.930120
92 B(8,7,39) = 109.478053 -0.000020 0.194054 109.672107
93 B(8,11,10) = 118.558169 -0.000027 0.102718 118.660887
94 B(8,11,12) = 118.501250 -0.000027 0.610521 119.111770
95 B(9,10,11) = 115.205813 0.000001 -0.092611 115.113202
96 B(9,10,44) = 109.177399 -0.000010 0.056402 109.233801
97 B(9,10,45) = 105.924705 -0.000000 0.112685 106.037390
98 B(10,9,42) = 106.284884 -0.000031 0.015189 106.300073
99 B(10,9,43) = 108.311282 0.000017 0.094032 108.405313
100 B(10,11,12) = 122.930315 0.000056 -0.713325 122.216991
101 B(11,8,40) = 110.201875 0.000026 0.012904 110.214780
102 B(11,8,41) = 108.776254 -0.000026 0.139239 108.915492
103 B(11,10,44) = 109.898196 0.000011 0.039918 109.938114
104 B(11,10,45) = 109.524508 -0.000005 -0.116674 109.407834
105 B(11,12,13) = 123.056045 -0.000036 0.412102 123.468147
106 B(11,12,14) = 116.442987 0.000179 -0.534694 115.908293
107 B(12,14,15) = 119.814646 0.000076 0.271968 120.086613
108 B(12,14,16) = 121.859517 -0.000143 0.026835 121.886352
109 B(13,12,14) = 120.475914 -0.000141 0.123961 120.599875
110 B(14,15,20) = 121.644089 -0.000085 0.551340 122.195428
111 B(14,15,46) = 118.309497 0.000094 -0.405239 117.904258
112 B(14,16,17) = 118.936290 0.000069 -0.629326 118.306964
113 B(14,16,18) = 121.762180 0.000012 -0.120389 121.641792
114 B(15,14,16) = 118.325483 0.000067 -0.298477 118.027006
115 B(15,20,19) = 117.988357 -0.000013 -0.138980 117.849377
116 B(15,20,21) = 122.905930 0.000084 0.474582 123.380512
117 B(16,18,19) = 118.929257 -0.000052 0.454491 119.383748
118 B(16,18,47) = 119.589142 0.000009 -0.015054 119.574088
119 B(17,16,18) = 119.265719 -0.000079 0.753868 120.019587
120 B(18,19,20) = 121.215695 0.000083 -0.457563 120.758132
121 B(18,19,48) = 118.808464 -0.000045 0.378817 119.187281
122 B(19,18,47) = 121.467806 0.000045 -0.440052 121.027754
123 B(19,20,21) = 118.739176 -0.000057 -0.342240 118.396936
124 B(20,15,46) = 119.928613 0.000005 -0.154753 119.773860
125 B(20,19,48) = 119.975441 -0.000038 0.078661 120.054102
126 B(20,21,22) = 116.724331 -0.000024 0.387004 117.111335
127 B(20,21,49) = 108.219472 -0.000162 0.031063 108.250535
128 B(20,21,50) = 107.920365 0.000176 -0.321488 107.598877
129 B(21,22,23) = 122.215675 0.000125 0.652969 122.868644
130 B(21,22,32) = 116.219135 -0.000058 -1.640361 114.578774
131 B(22,21,49) = 109.372639 0.000132 -0.255843 109.116796
132 B(22,21,50) = 108.325027 -0.000110 0.002873 108.327900
133 B(22,23,24) = 124.101285 0.000074 1.546164 125.647449
134 B(22,23,28) = 117.674233 -0.000052 -0.921791 116.752442
135 B(22,32,31) = 119.779023 0.000086 0.004824 119.783846
136 B(23,22,32) = 121.524238 -0.000067 0.987005 122.511243
137 B(23,24,25) = 120.517763 -0.000031 0.985781 121.503544
138 B(23,24,51) = 120.893767 0.000046 -0.090562 120.803205
139 B(23,28,27) = 121.186479 0.000030 -0.445820 120.740659
140 B(23,28,29) = 119.531534 0.000094 -0.452368 119.079166
141 B(24,23,28) = 118.120420 -0.000017 -0.631717 117.488703
142 B(24,25,26) = 120.668980 0.000050 -0.784518 119.884462
143 B(24,25,52) = 119.602903 -0.000049 0.890467 120.493371
144 B(25,24,51) = 118.582408 -0.000014 -0.896061 117.686347
145 B(25,26,27) = 119.622612 -0.000006 -0.112477 119.510135
146 B(25,26,53) = 119.926621 0.000031 -0.653615 119.273006
147 B(26,25,52) = 119.727826 -0.000001 -0.105895 119.621931
148 B(26,27,28) = 119.870666 -0.000025 0.987616 120.858282
149 B(26,27,54) = 121.567159 0.000021 -0.330475 121.236684
150 B(27,26,53) = 120.450541 -0.000025 0.766143 121.216684
151 B(27,28,29) = 119.261382 -0.000123 0.897362 120.158744
152 B(28,27,54) = 118.551834 0.000005 -0.658121 117.893713
153 B(28,29,30) = 124.682178 0.000039 0.321588 125.003766
154 B(28,29,31) = 113.861994 -0.000184 1.690142 115.552136
155 B(29,31,32) = 127.345165 0.000138 -1.323195 126.021969
156 B(29,31,55) = 117.714250 -0.000083 1.374327 119.088577
157 B(30,29,31) = 121.455563 0.000145 -2.011762 119.443800
158 B(32,31,55) = 114.879305 -0.000053 -0.052287 114.827018
159 B(33,1,34) = 115.320521 0.000026 -0.063729 115.256792
160 B(35,2,36) = 114.694554 0.000021 0.067338 114.761892
161 B(38,7,39) = 107.901087 0.000016 -0.047130 107.853956
162 B(40,8,41) = 107.994033 -0.000002 -0.007701 107.986332
163 B(42,9,43) = 106.933013 0.000002 0.050558 106.983571
164 B(44,10,45) = 106.719814 0.000003 0.007773 106.727587
165 B(49,21,50) = 105.729019 -0.000009 0.139484 105.868503
166 D(1,2,3,4) = 107.389146 0.000006 -0.264206 107.124940
167 D(1,2,3,37) = -106.928127 0.000003 -0.082819 -107.010946
168 D(1,3,2,35) = -108.658534 0.000004 0.028300 -108.630234
169 D(1,3,2,36) = 108.785919 0.000002 0.042207 108.828126
170 D(1,3,4,5) = 8.941005 0.000006 -0.270859 8.670146
171 D(1,3,4,6) = -173.650034 0.000015 -0.132217 -173.782251
172 D(2,1,3,4) = -105.522656 0.000002 -0.131667 -105.654323
173 D(2,1,3,37) = 106.529885 -0.000001 -0.053610 106.476275
174 D(2,3,1,33) = -108.323688 -0.000005 -0.022339 -108.346027
175 D(2,3,1,34) = 109.077104 -0.000003 0.025721 109.102825
176 D(2,3,4,5) = -57.982054 0.000006 -0.047243 -58.029297
177 D(2,3,4,6) = 119.426907 0.000015 0.091399 119.518306
178 D(3,1,2,35) = 106.615186 -0.000001 0.004563 106.619748
179 D(3,1,2,36) = -106.922696 0.000005 -0.138005 -107.060702
180 D(3,2,1,33) = 107.267522 -0.000006 0.105787 107.373309
181 D(3,2,1,34) = -106.440575 0.000000 0.115166 -106.325409
182 D(3,4,6,7) = 178.022280 0.000007 -0.476784 177.545496
183 D(3,4,6,9) = -1.639196 0.000006 -0.437159 -2.076354
184 D(4,3,1,33) = 146.153656 -0.000003 -0.154006 145.999650
185 D(4,3,1,34) = 3.554448 -0.000001 -0.105946 3.448502
186 D(4,3,2,35) = -1.269388 0.000010 -0.235906 -1.505294
187 D(4,3,2,36) = -143.824935 0.000008 -0.221999 -144.046934
188 D(4,6,7,8) = -131.183982 -0.000013 0.178699 -131.005284
189 D(4,6,7,38) = -9.115908 -0.000012 -0.000002 -9.115910
190 D(4,6,7,39) = 109.072351 -0.000015 0.079957 109.152308
191 D(4,6,9,10) = 179.615739 0.000021 0.020258 179.635997
192 D(4,6,9,42) = -60.673111 0.000013 -0.021561 -60.694672
193 D(4,6,9,43) = 56.899400 0.000017 -0.096520 56.802881
194 D(5,4,3,37) = 156.663313 0.000009 -0.279076 156.384237
195 D(5,4,6,7) = -4.598532 0.000016 -0.345883 -4.944415
196 D(5,4,6,9) = 175.739993 0.000015 -0.306258 175.433735
197 D(6,4,3,37) = -25.927726 0.000018 -0.140434 -26.068160
198 D(6,7,8,11) = -66.806297 0.000006 -0.118252 -66.924549
199 D(6,7,8,40) = 53.526921 0.000012 -0.102797 53.424124
200 D(6,7,8,41) = 173.290388 0.000009 -0.076179 173.214209
201 D(6,9,10,11) = -31.311547 -0.000023 -0.178553 -31.490100
202 D(6,9,10,44) = 92.880702 -0.000021 -0.148651 92.732050
203 D(6,9,10,45) = -152.537943 -0.000022 -0.054879 -152.592822
204 D(7,6,9,10) = -0.053639 0.000020 0.056229 0.002590
205 D(7,6,9,42) = 119.657511 0.000012 0.014410 119.671921
206 D(7,6,9,43) = -122.769978 0.000016 -0.060549 -122.830527
207 D(7,8,11,10) = 36.345774 -0.000020 0.229688 36.575462
208 D(7,8,11,12) = -144.785211 -0.000001 0.216528 -144.568682
209 D(8,7,6,9) = 48.497888 -0.000012 0.137924 48.635811
210 D(8,11,10,9) = 11.479200 0.000022 0.021772 11.500973
211 D(8,11,10,44) = -112.333869 0.000023 -0.016287 -112.350156
212 D(8,11,10,45) = 130.731420 0.000021 0.019479 130.750899
213 D(8,11,12,13) = -1.312925 0.000003 -0.501791 -1.814716
214 D(8,11,12,14) = -179.497157 -0.000018 -0.553101 -180.050258
215 D(9,6,7,38) = 170.565961 -0.000011 -0.040777 170.525185
216 D(9,6,7,39) = -71.245779 -0.000014 0.039182 -71.206597
217 D(9,10,11,12) = -167.336616 0.000003 0.019114 -167.317502
218 D(10,11,8,40) = -83.641743 -0.000019 0.100361 -83.541382
219 D(10,11,8,41) = 158.144305 -0.000018 0.018444 158.162749
220 D(10,11,12,13) = 177.503531 0.000023 -0.504913 176.998618
221 D(10,11,12,14) = -0.680701 0.000001 -0.556223 -1.236924
222 D(11,8,7,38) = 173.013555 0.000012 -0.057288 172.956267
223 D(11,8,7,39) = 53.377451 0.000011 -0.086100 53.291351
224 D(11,10,9,42) = -152.953959 -0.000022 -0.045156 -152.999115
225 D(11,10,9,43) = 92.445521 -0.000021 -0.155713 92.289808
226 D(11,12,14,15) = 94.538332 0.000050 -0.354727 94.183605
227 D(11,12,14,16) = -85.241589 0.000026 -0.512387 -85.753976
228 D(12,11,8,40) = 95.227272 0.000000 0.087202 95.314474
229 D(12,11,8,41) = -22.986680 0.000001 0.005285 -22.981396
230 D(12,11,10,44) = 68.850315 0.000003 -0.018946 68.831369
231 D(12,11,10,45) = -48.084396 0.000002 0.016820 -48.067576
232 D(12,14,15,20) = -175.593674 -0.000064 -0.031043 -175.624717
233 D(12,14,15,46) = 0.455908 -0.000014 -0.181246 0.274662
234 D(12,14,16,17) = 0.233032 0.000027 0.062984 0.296016
235 D(12,14,16,18) = 178.039704 0.000039 0.209267 178.248971
236 D(13,12,14,15) = -83.695859 0.000029 -0.410521 -84.106380
237 D(13,12,14,16) = 96.524220 0.000005 -0.568181 95.956039
238 D(14,15,20,19) = -3.570797 0.000038 -0.194164 -3.764961
239 D(14,15,20,21) = 169.382872 0.000066 -0.284037 169.098835
240 D(14,16,18,19) = -1.203029 0.000012 -0.124883 -1.327912
241 D(14,16,18,47) = -179.872048 -0.000008 -0.089472 -179.961520
242 D(15,14,16,17) = -179.550047 0.000003 -0.092753 -179.642800
243 D(15,14,16,18) = -1.743375 0.000015 0.053530 -1.689845
244 D(15,20,19,18) = 0.499786 -0.000008 0.097059 0.596846
245 D(15,20,19,48) = -179.732985 0.000000 0.074390 -179.658595
246 D(15,20,21,22) = 42.836919 -0.000009 0.227771 43.064689
247 D(15,20,21,49) = 166.665386 -0.000003 0.195384 166.860769
248 D(15,20,21,50) = -79.356165 -0.000003 0.211490 -79.144675
249 D(16,14,15,20) = 4.193978 -0.000041 0.121264 4.315242
250 D(16,14,15,46) = -179.756440 0.000009 -0.028939 -179.785379
251 D(16,18,19,20) = 1.837552 -0.000016 0.046839 1.884390
252 D(16,18,19,48) = -177.932332 -0.000024 0.069976 -177.862356
253 D(17,16,18,19) = 176.596609 0.000025 -0.006015 176.590593
254 D(17,16,18,47) = -2.072410 0.000005 0.029396 -2.043015
255 D(18,19,20,21) = -172.754687 -0.000038 0.123869 -172.630818
256 D(19,20,15,46) = -179.557596 -0.000014 -0.032259 -179.589855
257 D(19,20,21,22) = -144.259697 0.000021 0.151448 -144.108250
258 D(19,20,21,49) = -20.431230 0.000027 0.119060 -20.312170
259 D(19,20,21,50) = 93.547219 0.000026 0.135167 93.682386
260 D(20,19,18,47) = -179.519424 0.000004 0.017007 -179.502416
261 D(20,21,22,23) = 118.507458 -0.000041 0.298181 118.805639
262 D(20,21,22,32) = -63.788172 -0.000042 0.306991 -63.481181
263 D(21,20,15,46) = -6.603927 0.000015 -0.122132 -6.726059
264 D(21,20,19,48) = 7.012541 -0.000029 0.101200 7.113741
265 D(21,22,23,24) = 2.086566 -0.000029 0.123212 2.209778
266 D(21,22,23,28) = 178.299766 -0.000008 -0.040310 178.259456
267 D(21,22,32,31) = 177.547804 0.000029 -0.168792 177.379012
268 D(22,23,24,25) = 175.494357 0.000025 -0.216762 175.277595
269 D(22,23,24,51) = -3.597269 0.000011 -0.147124 -3.744392
270 D(22,23,28,27) = -176.602470 -0.000016 0.084799 -176.517671
271 D(22,23,28,29) = 1.734017 -0.000010 0.067012 1.801029
272 D(22,32,31,29) = 6.929982 -0.000036 0.098168 7.028150
273 D(22,32,31,55) = -176.005856 -0.000028 0.115643 -175.890213
274 D(23,22,21,49) = -4.728746 -0.000012 0.179629 -4.549117
275 D(23,22,21,50) = -119.510691 -0.000012 0.147736 -119.362955
276 D(23,22,32,31) = -4.730658 0.000030 -0.168009 -4.898667
277 D(23,24,25,26) = 0.637483 -0.000006 0.011378 0.648861
278 D(23,24,25,52) = -179.559007 -0.000005 0.030485 -179.528522
279 D(23,28,27,26) = 1.095779 -0.000012 0.036216 1.131995
280 D(23,28,27,54) = 179.944471 0.000001 -0.021597 179.922874
281 D(23,28,29,30) = 179.657284 0.000004 -0.033462 179.623822
282 D(23,28,29,31) = -0.156748 0.000003 -0.018789 -0.175536
283 D(24,23,22,32) = -175.497375 -0.000028 0.173341 -175.324034
284 D(24,23,28,27) = -0.157489 0.000004 0.021638 -0.135851
285 D(24,23,28,29) = 178.178999 0.000010 0.003850 178.182849
286 D(24,25,26,27) = 0.309033 -0.000002 0.041995 0.351028
287 D(24,25,26,53) = -179.519141 -0.000002 0.020248 -179.498893
288 D(25,24,23,28) = -0.703175 0.000005 -0.042780 -0.745955
289 D(25,26,27,28) = -1.161984 0.000011 -0.071784 -1.233767
290 D(25,26,27,54) = -179.975054 -0.000003 -0.008881 -179.983935
291 D(26,25,24,51) = 179.749809 0.000008 -0.049608 179.700200
292 D(26,27,28,29) = -177.245123 -0.000019 0.076531 -177.168592
293 D(27,26,25,52) = -179.494233 -0.000003 0.021089 -179.473144
294 D(27,28,29,30) = -1.973971 0.000011 -0.073496 -2.047466
295 D(27,28,29,31) = 178.211998 0.000010 -0.058822 178.153175
296 D(28,23,22,32) = 0.715824 -0.000007 0.009819 0.725644
297 D(28,23,24,51) = -179.794801 -0.000009 0.026858 -179.767943
298 D(28,27,26,53) = 178.665274 0.000011 -0.052118 178.613155
299 D(28,29,31,32) = -4.234115 0.000020 -0.066719 -4.300834
300 D(28,29,31,55) = 178.774475 0.000012 -0.044264 178.730211
301 D(29,28,27,54) = 1.603569 -0.000006 0.018718 1.622287
302 D(30,29,31,32) = 175.945156 0.000019 -0.057265 175.887891
303 D(3
Raw
SecondRun.out
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Raw
singlePsi4_rec0000004.dat
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