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|
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.2.1 release
Git: Rev {HEAD} 406f4de
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, and R. A. Shaw
-----------------------------------------------------------------------
Psi4 started on: Wednesday, 15 July 2020 07:47PM
Process ID: 975967
Host: homesvr
PSIDATADIR: /home/minsikcho/anaconda3/envs/p4env/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
molecule benzene {
0 1
X
X 1 1.0
C 2 XC 1 A1
C 2 XC 1 A1 3 60.0
C 2 XC 1 A1 4 60.0
C 2 XC 1 A1 5 60.0
C 2 XC 1 A1 6 60.0
C 2 XC 1 A1 7 60.0
X 3 1.0 2 A1 1 0.0
H 3 HC 9 A1 2 180.0
H 4 HC 3 A2 2 180.0
H 5 HC 4 A2 2 180.0
H 6 HC 5 A2 2 180.0
H 7 HC 6 A2 2 180.0
H 8 HC 7 A2 2 180.0
A1 = 90.0
A2 = 120.0
XC = 1.3
HC = 1.08
}
set {
basis sto-3g
print_basis true
print_mos true
}
scf_e, scf_wfn = energy('scf', return_wfn=True)
--------------------------------------------------------------------------
*** tstart() called on homesvr
*** at Wed Jul 15 19:47:23 2020
=> Loading Basis Set <=
Name: STO-3G
Role: ORBITAL
Keyword: BASIS
atoms 1-6 entry C line 61 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
atoms 7-12 entry H line 19 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/sto-3g.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel Smith
RHF Reference
1 Threads, 500 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: d2h
Full point group: D6h
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
C 0.000000000000 -1.300000000000 0.000000000000 12.000000000000
C 1.125833024920 -0.650000000000 0.000000000000 12.000000000000
C 1.125833024920 0.650000000000 0.000000000000 12.000000000000
C -0.000000000000 1.300000000000 0.000000000000 12.000000000000
C -1.125833024920 0.650000000000 0.000000000000 12.000000000000
C -1.125833024920 -0.650000000000 0.000000000000 12.000000000000
H 0.000000000000 -2.380000000000 0.000000000000 1.007825032070
H 2.061140461007 -1.190000000000 0.000000000000 1.007825032070
H 2.061140461007 1.190000000000 0.000000000000 1.007825032070
H -0.000000000000 2.380000000000 0.000000000000 1.007825032070
H -2.061140461007 1.190000000000 0.000000000000 1.007825032070
H -2.061140461007 -1.190000000000 0.000000000000 1.007825032070
Running in d2h symmetry.
Rotational constants: A = 0.21622 B = 0.21622 C = 0.10811 [cm^-1]
Rotational constants: A = 6482.02919 B = 6482.02919 C = 3241.01460 [MHz]
Nuclear repulsion = 216.169387475273226
Charge = 0
Multiplicity = 1
Electrons = 42
Nalpha = 21
Nbeta = 21
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: STO-3G
Blend: STO-3G
Number of shells: 24
Number of basis function: 36
Number of Cartesian functions: 36
Spherical Harmonics?: true
Max angular momentum: 1
=> Loading Basis Set <=
Name: (STO-3G AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-6 entry C line 203 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
atoms 7-12 entry H line 23 file /home/minsikcho/anaconda3/envs/p4env/share/psi4/basis/def2-svp-jkfit.gbs
-AO BASIS SET INFORMATION:
Name = STO-3G
Blend = STO-3G
Total number of shells = 24
Number of primitives = 72
Number of AO = 36
Number of SO = 36
Maximum AM = 1
Spherical Harmonics = TRUE
-Contraction Scheme:
Atom Type All Primitives // Shells:
------ ------ --------------------------
1 C 6s 3p // 2s 1p
2 C 6s 3p // 2s 1p
3 C 6s 3p // 2s 1p
4 C 6s 3p // 2s 1p
5 C 6s 3p // 2s 1p
6 C 6s 3p // 2s 1p
7 H 3s // 1s
8 H 3s // 1s
9 H 3s // 1s
10 H 3s // 1s
11 H 3s // 1s
12 H 3s // 1s
==> AO Basis Functions <==
[ STO-3G ]
spherical
****
C 1
S 3 1.00
71.61683700 0.15432897
13.04509600 0.53532814
3.53051220 0.44463454
S 3 1.00
2.94124940 -0.09996723
0.68348310 0.39951283
0.22228990 0.70011547
P 3 1.00
2.94124940 0.15591627
0.68348310 0.60768372
0.22228990 0.39195739
****
C 2
S 3 1.00
71.61683700 0.15432897
13.04509600 0.53532814
3.53051220 0.44463454
S 3 1.00
2.94124940 -0.09996723
0.68348310 0.39951283
0.22228990 0.70011547
P 3 1.00
2.94124940 0.15591627
0.68348310 0.60768372
0.22228990 0.39195739
****
H 7
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
H 8
S 3 1.00
3.42525091 0.15432897
0.62391373 0.53532814
0.16885540 0.44463454
****
==> Pre-Iterations <==
-------------------------------------------------------
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
-------------------------------------------------------
Ag 9 9 0 0 0 0
B1g 6 6 0 0 0 0
B2g 1 1 0 0 0 0
B3g 2 2 0 0 0 0
Au 1 1 0 0 0 0
B1u 2 2 0 0 0 0
B2u 9 9 0 0 0 0
B3u 6 6 0 0 0 0
-------------------------------------------------------
Total 36 36 21 21 21 0
-------------------------------------------------------
==> Integral Setup <==
DFHelper Memory: AOs need 0.007 [GiB]; user supplied 0.366 [GiB]. Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory (MB): 375
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 1.3889
Fitting Condition: 1E-12
=> Auxiliary Basis Set <=
Basis Set: (STO-3G AUX)
Blend: DEF2-SVP-JKFIT
Number of shells: 186
Number of basis function: 558
Number of Cartesian functions: 654
Spherical Harmonics?: true
Max angular momentum: 4
Minimum eigenvalue in the overlap matrix is 1.2443461636E-01.
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: -229.25957270761626 -2.29260e+02 2.74398e-01
@DF-RHF iter 1: -227.76051249968566 1.49906e+00 1.84943e-02
@DF-RHF iter 2: -227.82413740459108 -6.36249e-02 4.55861e-03 DIIS
@DF-RHF iter 3: -227.82806433807585 -3.92693e-03 8.70227e-04 DIIS
@DF-RHF iter 4: -227.82817218092521 -1.07843e-04 7.55780e-05 DIIS
@DF-RHF iter 5: -227.82817314772871 -9.66803e-07 1.22442e-05 DIIS
@DF-RHF iter 6: -227.82817317985425 -3.21255e-08 1.21554e-06 DIIS
@DF-RHF iter 7: -227.82817318020511 -3.50866e-10 1.59611e-07 DIIS
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1Ag -11.032451 1B2u -11.032217 1B3u -11.032217
2Ag -11.031140 1B1g -11.031140 2B2u -11.030655
3Ag -1.162809 3B2u -0.994847 2B3u -0.994847
2B1g -0.789753 4Ag -0.789753 5Ag -0.700889
3B3u -0.601318 4B2u -0.575423 5B2u -0.553883
4B3u -0.553883 1B1u -0.515878 6Ag -0.437321
3B1g -0.437321 1B2g -0.314415 1B3g -0.314415
Virtual:
1Au 0.295091 2B1u 0.295091 7Ag 0.559998
2B3g 0.574932 6B2u 0.644532 5B3u 0.644532
7B2u 0.796250 8Ag 0.818359 4B1g 0.818359
9Ag 0.963510 5B1g 0.963510 6B3u 1.014516
8B2u 1.014516 6B1g 1.253688 9B2u 1.329438
Final Occupation by Irrep:
Ag B1g B2g B3g Au B1u B2u B3u
DOCC [ 6, 3, 1, 1, 0, 1, 5, 4 ]
Energy converged.
@DF-RHF Final Energy: -227.82817318020511
=> Energetics <=
Nuclear Repulsion Energy = 216.1693874752732256
One-Electron Energy = -736.1419711473519101
Two-Electron Energy = 292.1444104918736002
Total Energy = -227.8281731802051127
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: 0.0000 Y: 0.0000 Z: 0.0000
Electronic Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.0000
Dipole Moment: [e a0]
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
Dipole Moment: [D]
X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000
==> Molecular Orbitals <==
1 2 3 4 5
1 C1 s0 0.4052475 0.5727947 0.0000000 0.5724906 0.0000000
2 C1 s0 0.0092379 0.0175192 0.0000000 0.0275560 0.0000000
3 C1 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0000000 0.0000000 0.0038008 0.0000000 0.0041730
5 C1 p-1 -0.0013167 0.0001799 0.0000000 0.0028341 0.0000000
6 C2 s0 0.4051797 0.2863571 -0.4960315 -0.2862933 -0.4958191
7 C2 s0 0.0092347 0.0087573 -0.0151707 -0.0137791 -0.0238649
8 C2 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 C2 p+1 0.0011407 0.0015682 0.0010849 0.0030340 0.0010823
10 C2 p-1 -0.0006583 0.0028954 0.0015680 0.0024213 -0.0030341
11 C3 s0 0.4051797 -0.2863571 -0.4960315 -0.2862933 0.4958191
12 C3 s0 0.0092347 -0.0087573 -0.0151707 -0.0137791 0.0238649
13 C3 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 C3 p+1 0.0011407 -0.0015682 0.0010849 0.0030340 -0.0010823
15 C3 p-1 0.0006583 0.0028954 -0.0015680 -0.0024213 -0.0030341
16 C4 s0 0.4052475 -0.5727947 0.0000000 0.5724906 0.0000000
17 C4 s0 0.0092379 -0.0175192 0.0000000 0.0275560 0.0000000
18 C4 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0000000 0.0000000 0.0038008 0.0000000 -0.0041730
20 C4 p-1 0.0013167 0.0001799 0.0000000 -0.0028341 0.0000000
21 C5 s0 0.4051797 -0.2863571 0.4960315 -0.2862933 -0.4958191
22 C5 s0 0.0092347 -0.0087573 0.0151707 -0.0137791 -0.0238649
23 C5 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 C5 p+1 -0.0011407 0.0015682 0.0010849 -0.0030340 -0.0010823
25 C5 p-1 0.0006583 0.0028954 0.0015680 -0.0024213 0.0030341
26 C6 s0 0.4051797 0.2863571 0.4960315 -0.2862933 0.4958191
27 C6 s0 0.0092347 0.0087573 0.0151707 -0.0137791 0.0238649
28 C6 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
29 C6 p+1 -0.0011407 -0.0015682 0.0010849 -0.0030340 0.0010823
30 C6 p-1 -0.0006583 0.0028954 -0.0015680 0.0024213 0.0030341
31 H7 s0 -0.0028268 -0.0037420 0.0000000 -0.0040095 0.0000000
32 H8 s0 -0.0028263 -0.0018707 0.0032405 0.0020051 0.0034725
33 H9 s0 -0.0028263 0.0018707 0.0032405 0.0020051 -0.0034725
34 H10 s0 -0.0028268 0.0037420 0.0000000 -0.0040095 0.0000000
35 H11 s0 -0.0028263 0.0018707 -0.0032405 0.0020051 0.0034725
36 H12 s0 -0.0028263 -0.0018707 -0.0032405 0.0020051 -0.0034725
Ene -11.0324510 -11.0322167 -11.0322166 -11.0311398 -11.0311397
Sym Ag B2u B3u Ag B1g
Occ 2 2 2 2 2
6 7 8 9 10
1 C1 s0 0.4046961 0.1073123 0.1522657 0.0000000 0.0000000
2 C1 s0 0.0236788 -0.2478287 -0.3838105 0.0000000 0.0000000
3 C1 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0000000 0.0000000 0.0000000 0.1452146 0.2636538
5 C1 p-1 0.0031520 -0.0758299 -0.0458711 0.0000000 0.0000000
6 C2 s0 -0.4047531 0.1073122 0.0761328 -0.1318660 -0.0990157
7 C2 s0 -0.0236805 -0.2478286 -0.1919051 0.3323895 0.2734539
8 C2 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 C2 p+1 0.0027296 0.0656707 0.0827425 0.0019003 -0.0134297
10 C2 p-1 -0.0015762 -0.0379150 0.0974431 0.0827425 -0.1444668
11 C3 s0 0.4047531 0.1073122 -0.0761328 -0.1318660 0.0990157
12 C3 s0 0.0236805 -0.2478286 0.1919051 0.3323895 -0.2734539
13 C3 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 C3 p+1 -0.0027296 0.0656707 -0.0827425 0.0019003 0.0134297
15 C3 p-1 -0.0015762 0.0379150 0.0974431 -0.0827425 -0.1444668
16 C4 s0 -0.4046961 0.1073123 -0.1522657 0.0000000 0.0000000
17 C4 s0 -0.0236788 -0.2478287 0.3838105 0.0000000 0.0000000
18 C4 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0000000 0.0000000 0.0000000 0.1452146 -0.2636538
20 C4 p-1 0.0031520 0.0758299 -0.0458711 0.0000000 0.0000000
21 C5 s0 0.4047531 0.1073122 -0.0761328 0.1318660 -0.0990157
22 C5 s0 0.0236805 -0.2478286 0.1919051 -0.3323895 0.2734539
23 C5 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 C5 p+1 0.0027296 -0.0656707 0.0827425 0.0019003 0.0134297
25 C5 p-1 -0.0015762 0.0379150 0.0974431 0.0827425 0.1444668
26 C6 s0 -0.4047531 0.1073122 0.0761328 0.1318660 0.0990157
27 C6 s0 -0.0236805 -0.2478286 -0.1919051 -0.3323895 -0.2734539
28 C6 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
29 C6 p+1 -0.0027296 -0.0656707 -0.0827425 0.0019003 -0.0134297
30 C6 p-1 -0.0015762 -0.0379150 0.0974431 -0.0827425 0.1444668
31 H7 s0 -0.0029839 -0.0379788 -0.0971121 0.0000000 0.0000000
32 H8 s0 0.0029843 -0.0379788 -0.0485561 0.0841016 0.1381159
33 H9 s0 -0.0029843 -0.0379788 0.0485561 0.0841016 -0.1381159
34 H10 s0 0.0029839 -0.0379788 0.0971121 0.0000000 0.0000000
35 H11 s0 -0.0029843 -0.0379788 0.0485561 -0.0841016 0.1381159
36 H12 s0 0.0029843 -0.0379788 -0.0485561 -0.0841016 -0.1381159
Ene -11.0306553 -1.1628095 -0.9948472 -0.9948471 -0.7897528
Sym B2u Ag B2u B3u B1g
Occ 2 2 2 2 2
11 12 13 14 15
1 C1 s0 0.1143335 0.0150447 0.0000000 0.0630334 0.0261154
2 C1 s0 -0.3157576 -0.0638326 0.0000000 -0.2130099 -0.0683945
3 C1 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0000000 0.0000000 0.3334221 0.0000000 0.0000000
5 C1 p-1 0.0699784 0.2299224 0.0000000 0.1724903 -0.3791738
6 C2 s0 -0.0571668 0.0150448 0.0000000 -0.0630335 0.0130574
7 C2 s0 0.1578787 -0.0638329 -0.0000001 0.2130102 -0.0341964
8 C2 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 C2 p+1 0.1444667 -0.1991187 -0.1667109 0.1493796 0.2050630
10 C2 p-1 0.1802457 0.1149610 -0.2887520 -0.0862446 -0.0239954
11 C3 s0 -0.0571668 0.0150448 0.0000000 0.0630335 -0.0130574
12 C3 s0 0.1578787 -0.0638329 -0.0000001 -0.2130102 0.0341964
13 C3 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 C3 p+1 0.1444667 -0.1991187 -0.1667109 -0.1493796 -0.2050630
15 C3 p-1 -0.1802457 -0.1149610 0.2887520 -0.0862446 -0.0239954
16 C4 s0 0.1143335 0.0150447 0.0000000 -0.0630334 -0.0261154
17 C4 s0 -0.3157576 -0.0638326 0.0000000 0.2130099 0.0683945
18 C4 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0000000 0.0000000 0.3334221 0.0000000 0.0000000
20 C4 p-1 -0.0699784 -0.2299224 0.0000000 0.1724903 -0.3791738
21 C5 s0 -0.0571668 0.0150448 -0.0000000 0.0630335 -0.0130574
22 C5 s0 0.1578787 -0.0638329 0.0000001 -0.2130102 0.0341964
23 C5 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 C5 p+1 -0.1444667 0.1991187 -0.1667109 0.1493796 0.2050630
25 C5 p-1 -0.1802457 -0.1149610 -0.2887520 -0.0862446 -0.0239954
26 C6 s0 -0.0571668 0.0150448 -0.0000000 -0.0630335 0.0130574
27 C6 s0 0.1578787 -0.0638329 0.0000001 0.2130102 -0.0341964
28 C6 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
29 C6 p+1 -0.1444667 0.1991187 -0.1667109 -0.1493796 -0.2050630
30 C6 p-1 0.1802457 0.1149610 0.2887520 -0.0862446 -0.0239954
31 H7 s0 -0.1594826 -0.1660263 0.0000000 -0.2393878 0.2784841
32 H8 s0 0.0797412 -0.1660263 0.0000000 0.2393868 0.1392429
33 H9 s0 0.0797412 -0.1660263 0.0000000 -0.2393868 -0.1392429
34 H10 s0 -0.1594826 -0.1660263 0.0000000 0.2393878 -0.2784841
35 H11 s0 0.0797412 -0.1660263 -0.0000000 -0.2393868 -0.1392429
36 H12 s0 0.0797412 -0.1660263 -0.0000000 0.2393868 0.1392429
Ene -0.7897528 -0.7008889 -0.6013185 -0.5754228 -0.5538828
Sym Ag Ag B3u B2u B2u
Occ 2 2 2 2 2
16 17 18 19 20
1 C1 s0 0.0000000 0.0000000 0.0036602 0.0000000 0.0000000
2 C1 s0 0.0000000 0.0000000 0.0120368 0.0000000 0.0000000
3 C1 p0 0.0000000 0.3226646 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0943979 0.0000000 0.0000000 0.3242648 0.0000000
5 C1 p-1 0.0000000 0.0000000 -0.2943990 0.0000000 0.0000000
6 C2 s0 -0.0226164 0.0000000 -0.0018301 -0.0031698 0.0000000
7 C2 s0 0.0592309 0.0000000 -0.0060184 -0.0104244 0.0000000
8 C2 p0 0.0000000 0.3226648 0.0000000 0.0000000 0.4563167
9 C2 p+1 -0.2607813 0.0000000 0.0129322 -0.3018654 0.0000000
10 C2 p-1 0.2050626 0.0000000 0.3167983 -0.0129322 0.0000000
11 C3 s0 -0.0226164 0.0000000 -0.0018301 0.0031698 0.0000000
12 C3 s0 0.0592309 0.0000000 -0.0060184 0.0104244 0.0000000
13 C3 p0 0.0000000 0.3226648 0.0000000 0.0000000 0.4563167
14 C3 p+1 -0.2607813 0.0000000 0.0129322 0.3018654 0.0000000
15 C3 p-1 -0.2050626 0.0000000 -0.3167983 -0.0129322 0.0000000
16 C4 s0 0.0000000 0.0000000 0.0036602 0.0000000 0.0000000
17 C4 s0 0.0000000 0.0000000 0.0120368 0.0000000 0.0000000
18 C4 p0 0.0000000 0.3226646 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0943979 0.0000000 0.0000000 -0.3242648 0.0000000
20 C4 p-1 0.0000000 0.0000000 0.2943990 0.0000000 0.0000000
21 C5 s0 0.0226164 0.0000000 -0.0018301 -0.0031698 0.0000000
22 C5 s0 -0.0592309 0.0000000 -0.0060184 -0.0104244 0.0000000
23 C5 p0 0.0000000 0.3226648 0.0000000 0.0000000 -0.4563167
24 C5 p+1 -0.2607813 0.0000000 -0.0129322 0.3018654 0.0000000
25 C5 p-1 0.2050626 0.0000000 -0.3167983 0.0129322 0.0000000
26 C6 s0 0.0226164 0.0000000 -0.0018301 0.0031698 0.0000000
27 C6 s0 -0.0592309 0.0000000 -0.0060184 0.0104244 0.0000000
28 C6 p0 0.0000000 0.3226648 0.0000000 0.0000000 -0.4563167
29 C6 p+1 -0.2607813 0.0000000 -0.0129322 -0.3018654 0.0000000
30 C6 p-1 -0.2050626 0.0000000 0.3167983 0.0129322 0.0000000
31 H7 s0 0.0000000 0.0000000 0.3164000 0.0000000 0.0000000
32 H8 s0 -0.2411748 0.0000000 -0.1582000 -0.2740105 0.0000000
33 H9 s0 -0.2411748 0.0000000 -0.1582000 0.2740105 0.0000000
34 H10 s0 0.0000000 0.0000000 0.3164000 0.0000000 0.0000000
35 H11 s0 0.2411748 0.0000000 -0.1582000 -0.2740105 0.0000000
36 H12 s0 0.2411748 0.0000000 -0.1582000 0.2740105 0.0000000
Ene -0.5538827 -0.5158781 -0.4373211 -0.4373211 -0.3144146
Sym B3u B1u Ag B1g B2g
Occ 2 2 2 2 2
21 22 23 24 25
1 C1 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
2 C1 s0 0.0000000 0.0000000 0.0000000 -0.3346800 0.0000000
3 C1 p0 0.5269090 0.0000000 0.6784026 0.0000000 0.5507989
4 C1 p+1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
5 C1 p-1 0.0000000 0.0000000 0.0000000 0.3048083 0.0000000
6 C2 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
7 C2 s0 0.0000000 0.0000000 0.0000000 -0.3346799 0.0000000
8 C2 p0 0.2634546 0.5875138 -0.3392012 0.0000000 -0.5507988
9 C2 p+1 0.0000000 0.0000000 0.0000000 -0.2639716 0.0000000
10 C2 p-1 0.0000000 0.0000000 0.0000000 0.1524040 0.0000000
11 C3 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
12 C3 s0 0.0000000 0.0000000 0.0000000 -0.3346799 0.0000000
13 C3 p0 -0.2634546 -0.5875138 -0.3392012 0.0000000 0.5507988
14 C3 p+1 0.0000000 0.0000000 0.0000000 -0.2639716 0.0000000
15 C3 p-1 0.0000000 0.0000000 0.0000000 -0.1524040 0.0000000
16 C4 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
17 C4 s0 0.0000000 0.0000000 0.0000000 -0.3346800 0.0000000
18 C4 p0 -0.5269090 0.0000000 0.6784026 0.0000000 -0.5507989
19 C4 p+1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
20 C4 p-1 0.0000000 0.0000000 0.0000000 -0.3048083 0.0000000
21 C5 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
22 C5 s0 0.0000000 0.0000000 0.0000000 -0.3346799 0.0000000
23 C5 p0 -0.2634546 0.5875138 -0.3392012 0.0000000 0.5507988
24 C5 p+1 0.0000000 0.0000000 0.0000000 0.2639716 0.0000000
25 C5 p-1 0.0000000 0.0000000 0.0000000 -0.1524040 0.0000000
26 C6 s0 0.0000000 0.0000000 0.0000000 0.0523317 0.0000000
27 C6 s0 0.0000000 0.0000000 0.0000000 -0.3346799 0.0000000
28 C6 p0 0.2634546 -0.5875138 -0.3392012 0.0000000 -0.5507988
29 C6 p+1 0.0000000 0.0000000 0.0000000 0.2639716 0.0000000
30 C6 p-1 0.0000000 0.0000000 0.0000000 0.1524040 0.0000000
31 H7 s0 0.0000000 0.0000000 0.0000000 0.5144951 0.0000000
32 H8 s0 0.0000000 0.0000000 0.0000000 0.5144950 0.0000000
33 H9 s0 0.0000000 0.0000000 0.0000000 0.5144950 0.0000000
34 H10 s0 0.0000000 0.0000000 0.0000000 0.5144951 0.0000000
35 H11 s0 0.0000000 0.0000000 0.0000000 0.5144950 0.0000000
36 H12 s0 0.0000000 0.0000000 0.0000000 0.5144950 0.0000000
Ene -0.3144146 0.2950911 0.2950912 0.5599978 0.5749321
Sym B3g Au B1u Ag B3g
Occ 2 0 0 0 0
26 27 28 29 30
1 C1 s0 0.0349161 0.0000000 0.1113783 0.1407056 0.0000000
2 C1 s0 -0.2150781 0.0000000 -0.7406191 -0.9801475 0.0000000
3 C1 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0000000 0.2825991 0.0000000 0.0000000 0.3326321
5 C1 p-1 0.5610595 0.0000000 0.1658241 0.2738448 0.0000000
6 C2 s0 0.0174581 -0.0302382 -0.1113783 -0.0703528 0.1218546
7 C2 s0 -0.1075389 0.1862629 0.7406189 0.4900738 -0.8488326
8 C2 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 C2 p+1 -0.1205769 0.4914444 0.1436079 -0.0254556 -0.2885416
10 C2 p-1 0.3522141 -0.1205768 -0.0829123 -0.3179353 -0.0254555
11 C3 s0 -0.0174581 -0.0302382 0.1113783 -0.0703528 -0.1218546
12 C3 s0 0.1075389 0.1862629 -0.7406189 0.4900738 0.8488326
13 C3 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 C3 p+1 0.1205769 0.4914444 -0.1436079 -0.0254556 0.2885416
15 C3 p-1 0.3522141 0.1205768 -0.0829123 0.3179353 -0.0254555
16 C4 s0 -0.0349161 0.0000000 -0.1113783 0.1407056 0.0000000
17 C4 s0 0.2150781 0.0000000 0.7406191 -0.9801475 0.0000000
18 C4 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0000000 0.2825991 0.0000000 0.0000000 -0.3326321
20 C4 p-1 0.5610595 0.0000000 0.1658241 -0.2738448 0.0000000
21 C5 s0 -0.0174581 0.0302382 0.1113783 -0.0703528 0.1218546
22 C5 s0 0.1075389 -0.1862629 -0.7406189 0.4900738 -0.8488326
23 C5 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 C5 p+1 -0.1205769 0.4914444 0.1436079 0.0254556 0.2885416
25 C5 p-1 0.3522141 -0.1205768 -0.0829123 0.3179353 0.0254555
26 C6 s0 0.0174581 0.0302382 -0.1113783 -0.0703528 -0.1218546
27 C6 s0 -0.1075389 -0.1862629 0.7406189 0.4900738 0.8488326
28 C6 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
29 C6 p+1 0.1205769 0.4914444 -0.1436079 0.0254556 -0.2885416
30 C6 p-1 0.3522141 0.1205768 -0.0829123 -0.3179353 0.0254555
31 H7 s0 0.6793963 0.0000000 0.4908839 0.6518632 0.0000000
32 H8 s0 0.3396980 -0.5883744 -0.4908840 -0.3259317 0.5645301
33 H9 s0 -0.3396980 -0.5883744 0.4908840 -0.3259317 -0.5645301
34 H10 s0 -0.6793963 0.0000000 -0.4908839 0.6518632 0.0000000
35 H11 s0 -0.3396980 0.5883744 0.4908840 -0.3259317 0.5645301
36 H12 s0 0.3396980 0.5883744 -0.4908840 -0.3259317 -0.5645301
Ene 0.6445321 0.6445322 0.7962504 0.8183593 0.8183593
Sym B2u B3u B2u Ag B1g
Occ 0 0 0 0 0
31 32 33 34 35
1 C1 s0 0.0935998 0.0000000 0.0000000 0.0925965 0.0000000
2 C1 s0 -0.7551058 0.0000000 0.0000000 -0.7666844 0.0000000
3 C1 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 C1 p+1 0.0000000 0.4037551 0.9410359 0.0000000 0.8437630
5 C1 p-1 -0.8147258 0.0000000 0.0000000 0.0271157 0.0000000
6 C2 s0 -0.0467999 0.0810598 0.0801910 0.0462983 -0.0000000
7 C2 s0 0.3775529 -0.6539409 -0.6639682 -0.3833423 0.0000002
8 C2 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 C2 p+1 -0.5276177 0.5101058 0.2149221 -0.4192221 0.4218816
10 C2 p-1 -0.0991348 -0.5276175 0.4192221 -0.6989980 0.7307205
11 C3 s0 -0.0467999 -0.0810598 0.0801910 -0.0462983 0.0000000
12 C3 s0 0.3775529 0.6539409 -0.6639682 0.3833423 -0.0000002
13 C3 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 C3 p+1 -0.5276177 -0.5101058 0.2149221 0.4192221 -0.4218816
15 C3 p-1 0.0991348 -0.5276175 -0.4192221 -0.6989980 0.7307205
16 C4 s0 0.0935998 0.0000000 0.0000000 -0.0925965 0.0000000
17 C4 s0 -0.7551058 0.0000000 0.0000000 0.7666844 0.0000000
18 C4 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
19 C4 p+1 0.0000000 -0.4037551 0.9410359 0.0000000 -0.8437630
20 C4 p-1 0.8147258 0.0000000 0.0000000 0.0271157 0.0000000
21 C5 s0 -0.0467999 0.0810598 -0.0801910 -0.0462983 -0.0000000
22 C5 s0 0.3775529 -0.6539409 0.6639682 0.3833423 0.0000002
23 C5 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
24 C5 p+1 0.5276177 -0.5101058 0.2149221 -0.4192221 -0.4218816
25 C5 p-1 0.0991348 0.5276175 0.4192221 -0.6989980 -0.7307205
26 C6 s0 -0.0467999 -0.0810598 -0.0801910 0.0462983 0.0000000
27 C6 s0 0.3775529 0.6539409 0.6639682 -0.3833423 -0.0000002
28 C6 p0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
29 C6 p+1 0.5276177 0.5101058 0.2149221 0.4192221 0.4218816
30 C6 p-1 -0.0991348 0.5276175 -0.4192221 -0.6989980 -0.7307205
31 H7 s0 -0.3300102 0.0000000 0.0000000 0.2608063 0.0000000
32 H8 s0 0.1650051 -0.2857972 0.2258650 0.1304033 -0.0000000
33 H9 s0 0.1650051 0.2857972 0.2258650 -0.1304033 0.0000000
34 H10 s0 -0.3300102 0.0000000 0.0000000 -0.2608063 0.0000000
35 H11 s0 0.1650051 -0.2857972 -0.2258650 -0.1304033 -0.0000000
36 H12 s0 0.1650051 0.2857972 -0.2258650 0.1304033 0.0000000
Ene 0.9635104 0.9635105 1.0145160 1.0145161 1.2536877
Sym Ag B1g B3u B2u B1g
Occ 0 0 0 0 0
36
1 C1 s0 0.0821059
2 C1 s0 -0.7339691
3 C1 p0 0.0000000
4 C1 p+1 0.0000000
5 C1 p-1 -0.7201183
6 C2 s0 -0.0821060
7 C2 s0 0.7339693
8 C2 p0 0.0000000
9 C2 p+1 -0.6236408
10 C2 p-1 0.3600593
11 C3 s0 0.0821060
12 C3 s0 -0.7339693
13 C3 p0 0.0000000
14 C3 p+1 0.6236408
15 C3 p-1 0.3600593
16 C4 s0 -0.0821059
17 C4 s0 0.7339691
18 C4 p0 0.0000000
19 C4 p+1 0.0000000
20 C4 p-1 -0.7201183
21 C5 s0 0.0821060
22 C5 s0 -0.7339693
23 C5 p0 0.0000000
24 C5 p+1 -0.6236408
25 C5 p-1 0.3600593
26 C6 s0 -0.0821060
27 C6 s0 0.7339693
28 C6 p0 0.0000000
29 C6 p+1 0.6236408
30 C6 p-1 0.3600593
31 H7 s0 -0.2059690
32 H8 s0 0.2059690
33 H9 s0 -0.2059690
34 H10 s0 0.2059690
35 H11 s0 -0.2059690
36 H12 s0 0.2059690
Ene 1.3294384
Sym B2u
Occ 0
*** tstop() called on homesvr at Wed Jul 15 19:47:24 2020
Module time:
user time = 1.28 seconds = 0.02 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 1.28 seconds = 0.02 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Psi4 stopped on: Wednesday, 15 July 2020 07:47PM
Psi4 wall time for execution: 0:00:01.32
*** Psi4 exiting successfully. Buy a developer a beer!
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