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PsiOutput.txt
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.4a1.dev163
Git: Rev {master} dd6b45b dirty
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. 13(7) pp 3185--3197 (2017).
(doi: 10.1021/acs.jctc.7b00174)
Additional Contributions by
P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 23 October 2019 08:33AM
Process ID: 5434
Host: n034
PSIDATADIR: /opt/psi/4/master/share/psi4
Memory: 500.0 MiB
Threads: 4
==> Input File <==
--------------------------------------------------------------------------
memory 30 gb
molecule {
S 0.0904282062 -0.4095883553 0.0000000000
O 1.3547506908 0.3023925212 0.0000000000
O -0.7450974916 0.1927054620 1.2404690507
H -0.3631668951 1.0551025998 1.4663407894
O -0.7450974916 0.1927054620 -1.2404690507
H -0.3631668951 1.0551025998 -1.4663407894
}
set basis cc-pV(Q+d)Z
energy('ccsd(t)')
--------------------------------------------------------------------------
Memory set to 27.940 GiB by Python driver.
*** tstart() called on n034
*** at Wed Oct 23 08:33:44 2019
=> Loading Basis Set <=
Name: CC-PV(Q+D)Z
Role: ORBITAL
Keyword: BASIS
atoms 1 entry S line 986 file /opt/psi/4/master/share/psi4/basis/cc-pv_qpd_z.gbs
atoms 2-3, 5 entry O line 353 file /opt/psi/4/master/share/psi4/basis/cc-pv_qpd_z.gbs
atoms 4, 6 entry H line 36 file /opt/psi/4/master/share/psi4/basis/cc-pv_qpd_z.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
4 Threads, 28610 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: cs
Full point group: Cs
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
S 0.090516775250 -0.409987110619 0.000000000000 31.972071174400
O 1.354839259850 0.301993765881 0.000000000000 15.994914619570
O -0.745008922550 0.192306706681 1.240469050700 15.994914619570
H -0.363078326050 1.054703844481 1.466340789400 1.007825032230
O -0.745008922550 0.192306706681 -1.240469050700 15.994914619570
H -0.363078326050 1.054703844481 -1.466340789400 1.007825032230
Running in cs symmetry.
Rotational constants: A = 0.29114 B = 0.26416 C = 0.16657 [cm^-1]
Rotational constants: A = 8728.25298 B = 7919.20318 C = 4993.76065 [MHz]
Nuclear repulsion = 195.499681339497670
Charge = 0
Multiplicity = 1
Electrons = 42
Nalpha = 21
Nbeta = 21
==> Algorithm <==
SCF Algorithm Type is PK.
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: CC-PV(Q+D)Z
Blend: CC-PV(Q+D)Z
Number of shells: 83
Number of basis function: 289
Number of Cartesian functions: 360
Spherical Harmonics?: true
Max angular momentum: 4
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
A' 161 161 0 0 0 0
A" 128 128 0 0 0 0
-------------------------------------------------------
Total 289 289 21 21 21 0
-------------------------------------------------------
==> Integral Setup <==
Using in-core PK algorithm.
Calculation information:
Number of atoms: 6
Number of AO shells: 83
Number of primitives: 191
Number of atomic orbitals: 360
Number of basis functions: 289
Integral cutoff 1.00e-12
Number of threads: 4
Performing in-core PK
Using 1756070930 doubles for integral storage.
We computed 5565648 shell quartets total.
Whereas there are 6077841 unique shell quartets.
==> DiskJK: Disk-Based J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
Memory [MiB]: 21457
Schwarz Cutoff: 1E-12
OpenMP threads: 4
Minimum eigenvalue in the overlap matrix is 4.1906682632E-04.
Using Symmetric Orthogonalization.
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@RHF iter SAD: -622.99635840571727 -6.22996e+02 0.00000e+00
@RHF iter 1: -623.21049021276212 -2.14132e-01 3.35159e-03 DIIS
@RHF iter 2: -623.32256036892511 -1.12070e-01 2.22889e-03 DIIS
@RHF iter 3: -623.38881693807923 -6.62566e-02 2.50238e-04 DIIS
@RHF iter 4: -623.39022240511167 -1.40547e-03 1.14606e-04 DIIS
@RHF iter 5: -623.39047299362574 -2.50589e-04 3.24887e-05 DIIS
@RHF iter 6: -623.39049823923756 -2.52456e-05 7.40958e-06 DIIS
@RHF iter 7: -623.39050124375558 -3.00452e-06 2.16614e-06 DIIS
@RHF iter 8: -623.39050155865186 -3.14896e-07 6.21046e-07 DIIS
@RHF iter 9: -623.39050158577118 -2.71193e-08 1.35507e-07 DIIS
@RHF iter 10: -623.39050158693863 -1.16745e-09 3.62231e-08 DIIS
@RHF iter 11: -623.39050158701730 -7.86713e-11 1.04694e-08 DIIS
@RHF iter 12: -623.39050158702491 -7.61702e-12 3.72556e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ap -92.166278 1App -20.624134 2Ap -20.624116
3Ap -20.556116 4Ap -9.140926 2App -6.823282
5Ap -6.822860 6Ap -6.820508 7Ap -1.499619
3App -1.404378 8Ap -1.362414 9Ap -0.934843
4App -0.769368 10Ap -0.724683 11Ap -0.690621
5App -0.668142 12Ap -0.594487 13Ap -0.556685
6App -0.547315 7App -0.496285 14Ap -0.441339
Virtual:
15Ap 0.107622 8App 0.135869 16Ap 0.168387
9App 0.178011 17Ap 0.237919 18Ap 0.313690
10App 0.315846 19Ap 0.322186 20Ap 0.369863
11App 0.416960 21Ap 0.445993 12App 0.469356
22Ap 0.480453 23Ap 0.520356 24Ap 0.534453
13App 0.560423 25Ap 0.567352 14App 0.594093
26Ap 0.603572 27Ap 0.618444 15App 0.640036
28Ap 0.664387 16App 0.666633 29Ap 0.667659
17App 0.753171 18App 0.812614 30Ap 0.822350
19App 0.848712 31Ap 0.915903 32Ap 0.986987
20App 1.001114 33Ap 1.091286 21App 1.093550
34Ap 1.131767 22App 1.133933 35Ap 1.159364
36Ap 1.176672 23App 1.190333 37Ap 1.214284
38Ap 1.255266 24App 1.336361 39Ap 1.348894
40Ap 1.403772 25App 1.431621 26App 1.450981
41Ap 1.462839 42Ap 1.463977 27App 1.502078
43Ap 1.525987 28App 1.541146 29App 1.570573
44Ap 1.620189 45Ap 1.705481 30App 1.718363
46Ap 1.740622 47Ap 1.790161 31App 1.829031
32App 1.855217 48Ap 1.892579 49Ap 1.941475
50Ap 1.948044 33App 1.958258 34App 1.998584
51Ap 2.021654 52Ap 2.088858 35App 2.141827
53Ap 2.177152 36App 2.262447 54Ap 2.305217
37App 2.378447 55Ap 2.421790 38App 2.479932
56Ap 2.534742 39App 2.638917 57Ap 2.645271
58Ap 2.692187 40App 2.693726 41App 2.732242
59Ap 2.748572 42App 2.808888 60Ap 2.845734
61Ap 2.866829 43App 2.905046 44App 2.918805
62Ap 2.938460 63Ap 2.964413 64Ap 3.043918
45App 3.051355 46App 3.067870 47App 3.082050
65Ap 3.086081 66Ap 3.160940 67Ap 3.204492
48App 3.227419 68Ap 3.263198 49App 3.269878
69Ap 3.333165 50App 3.366899 51App 3.411387
70Ap 3.415963 71Ap 3.485502 72Ap 3.530418
52App 3.542463 73Ap 3.568338 53App 3.592918
54App 3.604445 74Ap 3.631168 75Ap 3.687721
55App 3.715333 76Ap 3.760525 56App 3.791399
77Ap 3.839854 78Ap 3.920435 57App 3.943623
79Ap 3.975173 58App 4.053135 80Ap 4.079982
81Ap 4.088174 59App 4.149174 82Ap 4.208096
60App 4.237567 83Ap 4.250470 61App 4.273666
84Ap 4.283590 62App 4.336400 85Ap 4.344309
63App 4.425404 86Ap 4.451613 87Ap 4.495435
88Ap 4.584128 64App 4.585925 89Ap 4.597535
65App 4.650774 66App 4.723337 90Ap 4.737698
67App 4.756796 91Ap 4.804101 68App 4.831312
92Ap 4.898812 69App 4.972444 93Ap 5.000811
94Ap 5.047309 70App 5.121775 71App 5.176373
95Ap 5.189081 96Ap 5.282517 97Ap 5.350636
72App 5.387099 73App 5.457524 98Ap 5.509967
74App 5.608273 99Ap 5.654903 100Ap 6.108235
75App 6.116916 76App 6.142766 101Ap 6.158004
102Ap 6.778082 77App 6.888575 103Ap 6.892520
78App 6.962608 104Ap 6.970332 79App 7.122541
105Ap 7.346979 80App 7.395598 106Ap 7.497051
107Ap 7.508844 81App 7.524162 82App 7.611170
108Ap 7.769984 109Ap 8.060599 83App 8.071294
84App 8.143170 85App 8.160617 110Ap 8.163867
111Ap 8.240319 112Ap 8.255988 86App 8.265250
87App 8.442369 113Ap 8.485678 114Ap 8.781957
88App 8.824800 89App 8.857049 115Ap 8.860229
116Ap 8.923183 90App 8.954473 117Ap 9.082109
91App 9.096670 118Ap 9.154784 92App 9.180325
119Ap 9.209648 93App 9.363201 120Ap 9.371991
121Ap 9.377261 94App 9.383346 122Ap 9.449409
95App 9.456704 123Ap 9.501955 96App 9.529914
124Ap 9.591655 125Ap 9.652477 97App 9.657781
98App 9.791509 126Ap 9.793817 99App 9.930289
127Ap 9.950555 128Ap 10.169302 100App 10.209074
101App 10.224315 129Ap 10.539510 130Ap 10.552198
102App 10.555650 131Ap 10.633054 103App 10.636908
104App 10.659705 132Ap 10.724652 105App 10.778510
133Ap 10.829901 134Ap 11.252066 106App 11.274406
135Ap 11.280192 107App 11.324882 136Ap 11.426571
108App 11.431277 137Ap 11.494566 138Ap 11.542935
109App 11.565716 110App 11.620104 139Ap 11.629402
140Ap 11.652718 111App 11.654734 112App 11.741032
141Ap 11.791028 113App 11.844223 142Ap 11.898858
143Ap 12.031403 114App 12.080682 115App 12.112158
144Ap 12.168134 116App 12.259266 145Ap 12.292446
146Ap 12.390099 117App 12.422834 147Ap 12.429572
148Ap 12.511895 118App 12.512466 149Ap 12.656561
119App 12.696964 150Ap 12.748838 120App 12.798944
151Ap 12.881351 121App 12.933247 152Ap 13.008216
122App 13.028958 123App 13.054140 153Ap 13.075402
154Ap 13.847082 155Ap 14.236671 124App 14.291516
156Ap 14.326895 125App 14.327056 126App 14.391626
157Ap 14.396777 158Ap 16.545762 127App 16.577682
159Ap 20.570947 160Ap 42.498714 161Ap 43.502216
128App 43.797374
Final Occupation by Irrep:
Ap App
DOCC [ 14, 7 ]
@RHF Final Energy: -623.39050158702491
=> Energetics <=
Nuclear Repulsion Energy = 195.4996813394976698
One-Electron Energy = -1249.2435652906519863
Two-Electron Energy = 430.3533823641292884
Total Energy = -623.3905015870249144
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Nuclear Dipole Moment: [e a0]
X: -0.6790 Y: 1.9700 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 0.3026 Y: -1.3876 Z: 0.0000
Dipole Moment: [e a0]
X: -0.3764 Y: 0.5824 Z: 0.0000 Total: 0.6934
Dipole Moment: [D]
X: -0.9567 Y: 1.4803 Z: 0.0000 Total: 1.7626
*** tstop() called on n034 at Wed Oct 23 08:34:39 2019
Module time:
user time = 132.32 seconds = 2.21 minutes
system time = 0.63 seconds = 0.01 minutes
total time = 55 seconds = 0.92 minutes
Total time:
user time = 132.32 seconds = 2.21 minutes
system time = 0.63 seconds = 0.01 minutes
total time = 55 seconds = 0.92 minutes
MINTS: Wrapper to libmints.
by Justin Turney
Calculation information:
Number of threads: 4
Number of atoms: 6
Number of AO shells: 83
Number of SO shells: 58
Number of primitives: 191
Number of atomic orbitals: 360
Number of basis functions: 289
Number of irreps: 2
Integral cutoff 0.00e+00
Number of functions per irrep: [ 161 128 ]
OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
stored in file 35.
Computing two-electron integrals...done
Computed 436512277 non-zero two-electron integrals.
Stored in file 33.
*** tstart() called on n034
*** at Wed Oct 23 08:36:10 2019
Wfn Parameters:
--------------------
Wavefunction = CCSD_T
Number of irreps = 2
Number of MOs = 289
Number of active MOs = 289
AO-Basis = NONE
Semicanonical = false
Reference = RHF
Print Level = 1
IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
Ap 161 0 14 0 147 0
App 128 0 7 0 121 0
Transforming integrals...
IWL integrals will be deleted.
(OO|OO)...
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (nn|nn) nbuckets = 1
Transforming the one-electron integrals and constructing Fock matrices
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OO|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(OV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OO)...
Starting first half-transformation.
Sorting half-transformed integrals.
First half integral transformation complete.
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|OV)...
Starting second half-transformation.
Two-electron integral transformation complete.
(VV|VV)...
Starting second half-transformation.
Two-electron integral transformation complete.
Frozen core energy = 0.00000000000000
Size of irrep 0 of <ab|cd> integrals: 1314.062 (MW) / 10512.500 (MB)
Size of irrep 1 of <ab|cd> integrals: 1265.509 (MW) / 10124.076 (MB)
Total: 2579.572 (MW) / 20636.576 (MB)
Size of irrep 0 of <ia|bc> integrals: 105.306 (MW) / 842.450 (MB)
Size of irrep 1 of <ia|bc> integrals: 96.868 (MW) / 774.944 (MB)
Total: 202.174 (MW) / 1617.394 (MB)
Size of irrep 0 of tijab amplitudes: 8.881 (MW) / 71.050 (MB)
Size of irrep 1 of tijab amplitudes: 6.973 (MW) / 55.780 (MB)
Total: 15.854 (MW) / 126.830 (MB)
Nuclear Rep. energy = 195.49968133949767
SCF energy = -623.39050158702491
One-electron energy = -1249.24356908497907
Two-electron energy = 430.35338615845473
Reference energy = -623.39050158702673
*** tstop() called on n034 at Wed Oct 23 08:45:06 2019
Module time:
user time = 341.43 seconds = 5.69 minutes
system time = 56.86 seconds = 0.95 minutes
total time = 536 seconds = 8.93 minutes
Total time:
user time = 537.23 seconds = 8.95 minutes
system time = 61.44 seconds = 1.02 minutes
total time = 682 seconds = 11.37 minutes
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (wfn) = 195.499681339497670
SCF energy (wfn) = -623.390501587024914
Reference energy (file100) = -623.390501587026733
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Brueckner = No
Memory (Mbytes) = 30000.0
Maxiter = 50
R_Convergence = 1.0e-07
E_Convergence = 1.0e-06
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
Print Level = 1
Num. of threads = 4
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
SCS-MP2 = False
SCSN-MP2 = False
SCS-CCSD = False
MP2 correlation energy -1.1969168359496694
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag
---- --------------------- --------- ---------- ---------- ---------- --------
0 -1.196916835949669 0.000e+00 0.000000 0.000000 0.000000 0.143418
1 -1.164318605915337 9.108e-02 0.010681 0.038371 0.038371 0.148226
2 -1.189132010563942 3.554e-02 0.009841 0.034335 0.034335 0.155932
3 -1.195763025795203 1.486e-02 0.011915 0.043832 0.043832 0.160436
4 -1.195056658385573 4.341e-03 0.012503 0.046302 0.046302 0.161272
5 -1.194964673668936 2.365e-03 0.012855 0.048452 0.048452 0.161400
6 -1.195066672851484 8.229e-04 0.012996 0.049292 0.049292 0.161383
7 -1.195047541885317 3.019e-04 0.013021 0.049536 0.049536 0.161327
8 -1.195039818158995 8.681e-05 0.013026 0.049600 0.049600 0.161323
9 -1.195044264579149 3.364e-05 0.013027 0.049612 0.049612 0.161326
10 -1.195041042030359 1.673e-05 0.013027 0.049621 0.049621 0.161326
11 -1.195041777657276 5.805e-06 0.013026 0.049620 0.049620 0.161327
12 -1.195041586690823 2.353e-06 0.013026 0.049622 0.049622 0.161327
13 -1.195041617385605 9.567e-07 0.013026 0.049622 0.049622 0.161327
14 -1.195041640964177 3.531e-07 0.013026 0.049622 0.049622 0.161327
15 -1.195041639227240 1.388e-07 0.013026 0.049622 0.049622 0.161327
16 -1.195041638126504 4.539e-08 0.013026 0.049622 0.049622 0.161327
Iterations converged.
Largest TIA Amplitudes:
13 1 -0.0231374810
19 148 0.0210324592
13 0 -0.0199384064
19 147 -0.0188748129
10 1 0.0159205551
13 4 -0.0143209685
10 6 -0.0136607402
20 148 0.0135416361
17 148 -0.0128392499
9 4 -0.0123068676
Largest TIjAb Amplitudes:
13 13 1 1 -0.0302761967
13 13 148 148 -0.0163702006
13 13 1 3 0.0163175742
13 13 3 1 0.0163175742
20 20 152 152 -0.0157191676
9 9 4 4 -0.0130642047
8 13 1 1 -0.0127160533
13 8 1 1 -0.0127160533
12 12 4 4 -0.0123911786
20 20 148 152 -0.0122895662
SCF energy (wfn) = -623.390501587024914
Reference energy (file100) = -623.390501587026733
Opposite-spin MP2 correlation energy = -0.892557627308158
Same-spin MP2 correlation energy = -0.304359208641511
MP2 correlation energy = -1.196916835949669
* MP2 total energy = -624.587418422976384
Opposite-spin CCSD correlation energy = -0.920817960690768
Same-spin CCSD correlation energy = -0.274223677435737
CCSD correlation energy = -1.195041638126504
* CCSD total energy = -624.585543225153287
**************************
* *
* CCTRIPLES *
* *
**************************
Wave function = CCSD_T
Reference wfn = RHF
Nuclear Rep. energy (wfn) = 195.499681339497670
SCF energy (wfn) = -623.390501587024914
Reference energy (file100) = -623.390501587026733
CCSD energy (file100) = -1.195041638126504
Total CCSD energy (file100) = -624.585543225153287
Number of ijk index combinations: 1771
Memory available in words : 3750000000
~Words needed per explicit thread: 12706092
Number of threads for explicit ijk threading: 4
MKL num_threads set to 1 for explicit threading.
(T) energy = -0.046552126777542
* CCSD(T) total energy = -624.632095351930730
Psi4 stopped on: Wednesday, 23 October 2019 09:16AM
Psi4 wall time for execution: 0:42:54.28
*** Psi4 exiting successfully. Buy a developer a beer!
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