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|
******************************************************************************
PSI3 started on fscoe at Mon Apr 21 13:10:03 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a TWOCON MCSCF energy computation.
The following programs will be executed:
input
cints
mcscf
psiclean
******************************************************************************
INPUT tstart called on fscoe
Mon Apr 21 13:10:03 2008
--------------
INPUT
--------------
LABEL = cc-pVDZ CAS(2,2) O3 Single Point
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /home/frank/src/psi3-install/share/psi/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 2.4466302
3 2.1612667 0.0000000 -1.0628239
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
OXYGEN 0.000000000000 0.000000000000 2.446630164934
OXYGEN 2.161266729034 0.000000000000 -1.062823888745
-Rotational constants (cm-1) :
A = 3.43001 B = 0.44310 C = 0.39240
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.017212238710 -0.855266516850 0.000000000000
OXYGEN 2.069384298476 0.422275676178 -0.000000000000
OXYGEN -2.052172059766 0.432990840671 -0.000000000000
-SYMMETRY INFORMATION:
Computational point group is Cs
Number of irr. rep. = 2
Number of atoms = 3
Number of unique atoms = 3
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 3:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 18
Number of primitives = 75
Number of AO = 45
Number of SO = 42
Irrep Number of SO
----- ------------
1 30
2 12
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.017212238710 -0.855266516850 0.000000000000
OXYGEN 2.069384298476 0.422275676178 -0.000000000000
OXYGEN -2.052172059766 0.432990840671 -0.000000000000
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.017212238710 -0.855266516850 0.000000000000
OXYGEN 2.069384298476 0.422275676178 -0.000000000000
OXYGEN -2.052172059766 0.432990840671 -0.000000000000
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.009108325130 -0.452587582548 0.000000000000
OXYGEN 1.095071090191 0.223458680640 -0.000000000000
OXYGEN -1.085962765062 0.229128901909 -0.000000000000
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN -0.017212238710 -0.855266516850 0.000000000000
OXYGEN 2.069384298476 0.422275676178 -0.000000000000
OXYGEN -2.052172059766 0.432990840671 -0.000000000000
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 68.259512887939
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 1.2947010 0.0000000
3 1.2745010 2.1810412 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
INPUT tstop called on fscoe
Mon Apr 21 13:10:03 2008
user time = 0.05 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
cints tstart called on fscoe
Mon Apr 21 13:10:03 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = cc-pVDZ CAS(2,2) O3 Single Point
Number of atoms = 3
Number of atomic orbitals = 45
Number of symmetry orbitals = 42
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = Cs
Number of irreps = 2
Wrote 206109 two-electron integrals to IWL file 33
******************************************************************************
cints tstop called on fscoe
Mon Apr 21 13:10:05 2008
user time = 2.50 seconds = 0.04 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
MCSCF Version 0.1.0, April, 2008
Francesco Evangelista
Compiled on Apr 21 2008 at 12:08:30
id = 26bb1843c4275e527ceccaf6c370c0a2d79ac875
Options:
----------------------------------------------------------------------------
CI_DIIS = TRUE
READ_MOS = TRUE
USE_DIIS = TRUE
USE_FAVG = FALSE
CHARGE = 0
CONVERGENCE = 13
DAMPING_FACTOR = 0
DEBUG = 0
DENOMINATOR_SHIFT = 0
MAX_ITERATIONS = 100
MEMORY = 1800
MULTP = 1
NDIIS = 7
ROOT = 1
START_FAVG = 5
TURN_ON_ACTV = 5
REFERENCE = TWOCON
WFN_SYM = 1
----------------------------------------------------------------------------
MOs per irrep: Ap App Total
----------------------------------------------------------------------------
Total 30 12 42
Doubly Occupied 10 1 11
Active 0 2 2
----------------------------------------------------------------------------
TWOCON MOs = [31 (App),32 (App)]
Running an SCF calculation
Generated 903 pairs
Distributed as [543 Ap ][360 App]
batch 0 pq = [ 0, 543] index = [ 0, 147696]
Allocated the PK matrix (147696 elements)
Allocated the K matrix (147696 elements)
Reading the two-electron integrals to form PK and K ... done.
===========================================================================
Cycle Energy D(Energy) DIIS
===========================================================================
@SCF 0 -208.480916924292 -208.480916924292
ci = [-0.40038538, 0.91634685]
ci_grad = [ 0.00000000, 0.00000000] S
@SCF 1 -218.979347112566 -10.498430188274
ci = [-0.01083047, 0.99994135]
ci_grad = [ 3.61612696,-9.62656442] S
@SCF 2 -218.393680194895 0.585666917672
ci = [-0.08279896, 0.99656627]
ci_grad = [ 0.10886669, 0.59520468] S
@SCF 3 -218.720325967264 -0.326645772369
ci = [ 0.99965968,-0.02608686]
ci_grad = [ 0.06887827, 1.27750937] S
@SCF 4 -213.762966280479 4.957359686784
ci = [-0.08635988, 0.99626401]
ci_grad = [ 5.09243055,-0.11746724] S
@SCF 5 -198.154454769291 15.608511511189
ci = [-0.00449117, 0.99998991]
ci_grad = [-1.81402825,15.54810495] S
@SCF 6 -199.174519633433 -1.020064864142
ci = [ 0.99990084,-0.01408228]
ci_grad = [ 0.03285944, 0.98781326] S
@SCF 7 -178.224661508354 20.949858125079
ci = [ 0.99999706,-0.00242329]
ci_grad = [20.94759761,-0.37059032] S/E
@SCF 8 -223.591989272950 -45.367327764595
ci = [-0.20888748, 0.97793968]
ci_grad = [-2.59682004,-40.27422591] S/E
@SCF 9 -224.028012362700 -0.436023089750
ci = [-0.54665249, 0.83735957]
ci_grad = [ 0.26206509,-0.36054171] S/E
@SCF 10 -224.105892186766 -0.077879824066
ci = [-0.00370893, 0.99999312]
ci_grad = [-0.33521745,-0.07898249] S/E
@SCF 11 -223.947833288742 0.158058898024
ci = [ 0.94313716,-0.33240383]
ci_grad = [ 0.11625336, 0.50070461] S/E
@SCF 12 -224.087679424782 -0.139846136040
ci = [ 0.99991858,-0.01276061]
ci_grad = [ 0.05416341, 0.96561218] S/E
@SCF 13 -224.076034108079 0.011645316703
ci = [-0.40388583, 0.91480940]
ci_grad = [ 0.15974713, 0.08299259] S/E
@SCF 14 -224.032244678173 0.043789429906
ci = [ 0.84953157,-0.52753779]
ci_grad = [ 0.21053520, 0.42288916] S/E
@SCF 15 -224.187582069230 -0.155337391057
ci = [ 0.98968950,-0.14322952]
ci_grad = [ 0.27431309, 1.12992206] S/E
@SCF 16 -224.203443018102 -0.015860948872
ci = [ 0.99480147,-0.10183338]
ci_grad = [ 0.16169308, 1.47664314] S/E
@SCF 17 -224.206439478310 -0.002996460208
ci = [ 0.99737863,-0.07235933]
ci_grad = [ 0.10577197, 1.43583386] S/E
@SCF 18 -224.050748736517 0.155690741792
ci = [ 0.99997574,-0.00696621]
ci_grad = [ 0.02018825,-0.35147900] S/E
@SCF 19 -223.923668686046 0.127080050472
ci = [ 0.78298421,-0.62204158]
ci_grad = [ 0.03994265,-0.16672381] S/E
@SCF 20 -223.793291089602 0.130377596444
ci = [ 0.95258791,-0.30426350]
ci_grad = [-0.01444851,-0.63170847] S/E
@SCF 21 -223.742759780502 0.050531309099
ci = [ 0.80762020,-0.58970299]
ci_grad = [ 0.01295725,-0.07037725] S/E
@SCF 22 -224.012207488678 -0.269447708176
ci = [ 0.79902296,-0.60130052]
ci_grad = [-0.25004683, 0.13503127] S/E
@SCF 23 -224.193006641523 -0.180799152845
ci = [ 0.59943551,-0.80042306]
ci_grad = [-0.05313785, 0.19730388] S/E
@SCF 24 -224.053640925088 0.139365716435
ci = [ 0.70507112,-0.70913660]
ci_grad = [-0.04536164,-0.27036033] S/E
@SCF 25 -224.232478654899 -0.178837729811
ci = [ 0.45010732,-0.89297447]
ci_grad = [-0.08980115, 0.19184225] S/E
@SCF 26 -224.232841761940 -0.000363107042
ci = [ 0.89686700,-0.44230034]
ci_grad = [-0.13932745,-0.28183972] S/E
@SCF 27 -224.332515015325 -0.099673253385
ci = [ 0.85589558,-0.51714867]
ci_grad = [-0.16547602,-0.09732480] S/E
@SCF 28 -224.284374520399 0.048140494926
ci = [ 0.85417705,-0.51998228]
ci_grad = [-0.00034864,-0.08965394] S/E
@SCF 29 -224.347947302788 -0.063572782389
ci = [ 0.85571957,-0.51743987]
ci_grad = [-0.06344111, 0.01655093] S/E
@SCF 30 -224.355203189388 -0.007255886600
ci = [ 0.86032266,-0.50974987]
ci_grad = [-0.00957842,-0.00192179] S/E
@SCF 31 -224.355256187213 -0.000052997825
ci = [ 0.86076671,-0.50899968]
ci_grad = [ 0.01147807, 0.01951612] S/E
@SCF 32 -224.356170193575 -0.000914006362
ci = [ 0.85908613,-0.51183104]
ci_grad = [ 0.00122138, 0.00384157] S/E
@SCF 33 -224.355880558470 0.000289635105
ci = [ 0.86350189,-0.50434560]
ci_grad = [-0.00409119,-0.00757896] S/E
@SCF 34 -224.357368451003 -0.001487892533
ci = [ 0.86166464,-0.50747813]
ci_grad = [ 0.00038759, 0.00359000] S/E
@SCF 35 -224.359141782624 -0.001773331621
ci = [ 0.87503762,-0.48405492]
ci_grad = [-0.00672189,-0.00848824] S/E
@SCF 36 -224.359157010203 -0.000015227579
ci = [ 0.87349592,-0.48683146]
ci_grad = [-0.00079673,-0.00139826] S/E
@SCF 37 -224.359273150801 -0.000116140599
ci = [ 0.87467773,-0.48470493]
ci_grad = [-0.00048792,-0.00064087] S/E
@SCF 38 -224.359372323169 -0.000099172367
ci = [ 0.87734488,-0.47986035]
ci_grad = [-0.00028599,-0.00031621] S/E
@SCF 39 -224.359387789012 -0.000015465844
ci = [ 0.87840703,-0.47791326]
ci_grad = [-0.00002980,-0.00002241] S/E
@SCF 40 -224.359386823839 0.000000965173
ci = [ 0.87865892,-0.47745000]
ci_grad = [-0.00004671,-0.00008798] S/E
@SCF 41 -224.359389827398 -0.000003003559
ci = [ 0.87872279,-0.47733244]
ci_grad = [ 0.00000131, 0.00000870] S/E
@SCF 42 -224.359390141307 -0.000000313909
ci = [ 0.87877404,-0.47723807]
ci_grad = [ 0.00000003, 0.00000071] S/E
@SCF 43 -224.359390137834 0.000000003473
ci = [ 0.87879595,-0.47719773]
ci_grad = [-0.00000109,-0.00000202] S/E
@SCF 44 -224.359390149077 -0.000000011242
ci = [ 0.87878751,-0.47721328]
ci_grad = [ 0.00000062, 0.00000116] S/E
@SCF 45 -224.359390149814 -0.000000000737
ci = [ 0.87878863,-0.47721122]
ci_grad = [ 0.00000011, 0.00000021] S/E
@SCF 46 -224.359390149835 -0.000000000022
ci = [ 0.87878878,-0.47721095]
ci_grad = [ 0.00000000, 0.00000000] S/E
@SCF 47 -224.359390149843 -0.000000000007
ci = [ 0.87878850,-0.47721145]
ci_grad = [-0.00000002,-0.00000003] S/E
@SCF 48 -224.359390149846 -0.000000000003
ci = [ 0.87878845,-0.47721155]
ci_grad = [-0.00000002,-0.00000003] S/E
@SCF 49 -224.359390149847 -0.000000000001
ci = [ 0.87878849,-0.47721147]
ci_grad = [-0.00000003,-0.00000005] S/E
@SCF 50 -224.359390149847 0.000000000000
ci = [ 0.87878854,-0.47721137]
ci_grad = [-0.00000001,-0.00000001] S/E
@SCF 51 -224.359390149847 -0.000000000001
ci = [ 0.87878858,-0.47721131]
ci_grad = [-0.00000000,-0.00000001] S/E
@SCF 52 -224.359390149847 -0.000000000000
ci = [ 0.87878858,-0.47721131]
ci_grad = [-0.00000001,-0.00000001] S/E
===========================================================================
* SCF total energy = -224.359390149847
End of SCF
MOs orthonormality check passed.
=========================================================================
Eigenvalues (Eh)
-------------------------------------------------------------------------
Doubly occupied orbitals
1 -20.796098 Ap 2 -20.705800 Ap 3 -20.703227 Ap
4 -1.707651 Ap 5 -1.410078 Ap 6 -1.075597 Ap
7 -0.787361 Ap 8 -0.774154 Ap 9 -0.748206 App
10 -0.563658 Ap 11 -0.535229 Ap
Active orbitals
12 -0.393421 App 13 -0.094777 App
Unoccupied orbitals
14 0.309124 Ap 15 0.416187 Ap 16 1.030124 Ap
17 1.065313 App 18 1.077437 Ap 19 1.092875 Ap
20 1.165278 Ap 21 1.195496 App 22 1.211219 Ap
23 1.241331 App 24 1.334075 Ap 25 1.371833 Ap
26 1.866387 Ap 27 1.997155 Ap 28 2.301996 App
29 2.381314 Ap 30 2.480433 App 31 2.793968 Ap
32 2.829027 Ap 33 2.857531 App 34 2.873724 App
35 2.905751 Ap 36 3.005211 Ap 37 3.134932 Ap
38 3.433384 App 39 3.588020 App 40 3.673429 Ap
41 4.149198 Ap 42 4.218603 Ap
=========================================================================
MCSCF Execution Completed.
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PSI3 Computation Completed
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PSI3 stopped on fscoe at Mon Apr 21 13:10:06 2008
Total PSI3 wall time 3 seconds = 0.05 minutes
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