diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index ec4ddbb4fc..39dcb60f47 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -736,6 +736,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np dft_nio_r2scan
let "myexit+=$?"
+./runtests.mpi.unix procs $np cosmo_h2cco2_opt
+let "myexit+=$?"
if [[ "$what" != "flaky" ]]; then
echo
echo "the number of failed tests is" $myexit
diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw
new file mode 100644
index 0000000000..c4dcfe90cb
--- /dev/null
+++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw
@@ -0,0 +1,81 @@
+echo
+
+start
+
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+charge -2
+
+basis spherical
+ * library 6-31g*
+end
+
+title "new potential"
+
+cosmo
+potcorr true
+ificos 1 ; minbem 3
+do_gasphase f
+end
+
+driver
+maxiter 99
+ clear
+end
+dft
+xc hfexch
+end
+task dft optimize
+
+title "old potential"
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+cosmo
+potcorr false
+ do_gasphase f
+ificos 1 ; minbem 3
+print cosmo_energies
+end
+
+driver
+ clear
+end
+
+
+task scf optimize ignore
+title "GEPOL cavity"
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+cosmo
+ do_gasphase f
+ cavity ses
+ ndiv xfine
+end
+unset cosmo:ptcor
+driver
+ clear
+end
+
+
+task scf optimize ignore
diff --git a/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out
new file mode 100644
index 0000000000..6bb5363810
--- /dev/null
+++ b/QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.out
@@ -0,0 +1,19581 @@
+ argument 1 = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw
+ NWChem w/ OpenMP: maximum threads = 1
+
+
+
+============================== echo of input deck ==============================
+echo
+
+start
+
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+charge -2
+
+basis spherical
+ * library 6-31g*
+end
+
+title "new potential"
+
+cosmo
+potcorr true
+ificos 1 ; minbem 3
+do_gasphase f
+end
+
+driver
+maxiter 99
+ clear
+end
+dft
+xc hfexch
+end
+task dft optimize
+
+title "old potential"
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+cosmo
+potcorr false
+ do_gasphase f
+ificos 1 ; minbem 3
+print cosmo_energies
+end
+
+driver
+ clear
+end
+
+
+task scf optimize ignore
+title "GEPOL cavity"
+geometry
+ o 0.00000000 -1.11909860 -0.09529177
+ o 0.00000000 1.11909860 -0.09529177
+ c 0.00000000 0.00000000 0.66838924
+ c 0.00000000 0.00000000 1.99717688
+ h 0.00000000 -0.92756722 2.53578926
+ h 0.00000000 0.92756722 2.53578926
+end
+
+cosmo
+ do_gasphase f
+ cavity ses
+ ndiv xfine
+end
+unset cosmo:ptcor
+driver
+ clear
+end
+
+
+task scf optimize ignore
+================================================================================
+
+
+
+
+
+
+ Northwest Computational Chemistry Package (NWChem) 7.2.3
+ --------------------------------------------------------
+
+
+ Environmental Molecular Sciences Laboratory
+ Pacific Northwest National Laboratory
+ Richland, WA 99352
+
+ Copyright (c) 1994-2022
+ Pacific Northwest National Laboratory
+ Battelle Memorial Institute
+
+ NWChem is an open-source computational chemistry package
+ distributed under the terms of the
+ Educational Community License (ECL) 2.0
+ A copy of the license is included with this distribution
+ in the LICENSE.TXT file
+
+ ACKNOWLEDGMENT
+ --------------
+
+ This software and its documentation were developed at the
+ EMSL at Pacific Northwest National Laboratory, a multiprogram
+ national laboratory, operated for the U.S. Department of Energy
+ by Battelle under Contract Number DE-AC05-76RL01830. Support
+ for this work was provided by the Department of Energy Office
+ of Biological and Environmental Research, Office of Basic
+ Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+ Job information
+ ---------------
+
+ hostname = mica
+ program = /data/edo/nwchem/nwchem-ses-pull//bin/LINUX64/nwchem
+ date = Tue Aug 26 17:46:21 2025
+
+ compiled = Tue_Aug_26_17:36:29_2025
+ source = /data/edo/nwchem/nwchem-ses-pull/
+ nwchem branch = 7.2.3
+ nwchem revision = v7.2.0-beta1-1543-gc535b39b12
+ ga revision = 5.9.2
+ use scalapack = T
+ input = /data/edo/nwchem/nwchem-ses-pull//QA/tests/cosmo_h2cco2_opt/cosmo_h2cco2_opt.nw
+ prefix = cosmo_h2cco2_opt.
+ data base = ./cosmo_h2cco2_opt.db
+ status = startup
+ nproc = 4
+ time left = -1s
+
+
+
+ Memory information
+ ------------------
+
+ heap = 26214396 doubles = 200.0 Mbytes
+ stack = 26214401 doubles = 200.0 Mbytes
+ global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
+ total = 104857597 doubles = 800.0 Mbytes
+ verify = yes
+ hardfail = no
+
+
+ Directory information
+ ---------------------
+
+ 0 permanent = .
+ 0 scratch = .
+
+
+
+
+ NWChem Input Module
+ -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+
+ Geometry "geometry" -> ""
+ -------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 3 1.35484
+ 2 Stretch 2 3 1.35484
+ 3 Stretch 3 4 1.32879
+ 4 Stretch 4 5 1.07261
+ 5 Stretch 4 6 1.07261
+ 6 Bend 1 3 2 111.38018
+ 7 Bend 1 3 4 124.30991
+ 8 Bend 2 3 4 124.30991
+ 9 Bend 3 4 5 120.14254
+ 10 Bend 3 4 6 120.14254
+ 11 Bend 5 4 6 119.71492
+ 12 Torsion 1 3 4 5 0.00000
+ 13 Torsion 1 3 4 6 180.00000
+ 14 Torsion 2 3 4 5 180.00000
+ 15 Torsion 2 3 4 6 0.00000
+
+
+ XYZ format geometry
+ -------------------
+ 6
+ geometry
+ o 0.00000000 -1.11909860 -0.74663533
+ o 0.00000000 1.11909860 -0.74663533
+ c 0.00000000 0.00000000 0.01704568
+ c 0.00000000 0.00000000 1.34583332
+ h 0.00000000 -0.92756722 1.88444570
+ h 0.00000000 0.92756722 1.88444570
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.56028 | 1.35484
+ 3 c | 2 o | 2.56028 | 1.35484
+ 4 c | 3 c | 2.51104 | 1.32879
+ 5 h | 4 c | 2.02693 | 1.07261
+ 6 h | 4 c | 2.02693 | 1.07261
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 111.38
+ 1 o | 3 c | 4 c | 124.31
+ 2 o | 3 c | 4 c | 124.31
+ 3 c | 4 c | 5 h | 120.14
+ 3 c | 4 c | 6 h | 120.14
+ 5 h | 4 c | 6 h | 119.71
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ * 6-31g* on all atoms
+
+
+ new potential
+ -------------
+
+ Deleted DRIVER restart files
+
+ xc_inp: hfexch multiplicative factor not found.
+
+
+ NWChem Geometry Optimization
+ ----------------------------
+
+
+
+
+ new potential
+
+
+ no constraints, skipping 0.
+ maximum gradient threshold (gmax) = 0.000450
+ rms gradient threshold (grms) = 0.000300
+ maximum cartesian step threshold (xmax) = 0.001800
+ rms cartesian step threshold (xrms) = 0.001200
+ fixed trust radius (trust) = 0.300000
+ maximum step size to saddle (sadstp) = 0.100000
+ energy precision (eprec) = 5.0D-06
+ maximum number of steps (nptopt) = 99
+ initial hessian option (inhess) = 0
+ line search option (linopt) = 1
+ hessian update option (modupd) = 1
+ saddle point option (modsad) = 0
+ initial eigen-mode to follow (moddir) = 0
+ initial variable to follow (vardir) = 0
+ follow first negative mode (firstneg) = T
+ apply conjugacy (opcg) = F
+ source of zmatrix = autoz
+
+
+ -------------------
+ Energy Minimization
+ -------------------
+
+
+ Names of Z-matrix variables
+ 1 2 3 4 5
+ 6 7 8 9 10
+ 11 12 13 14 15
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian
+ Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
+
+ --------
+ Step 0
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+ Basis "ao basis" -> "ao basis" (spherical)
+ -----
+ o (Oxygen)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 5.48467170E+03 0.001831
+ 1 S 8.25234950E+02 0.013950
+ 1 S 1.88046960E+02 0.068445
+ 1 S 5.29645000E+01 0.232714
+ 1 S 1.68975700E+01 0.470193
+ 1 S 5.79963530E+00 0.358521
+
+ 2 S 1.55396160E+01 -0.110778
+ 2 S 3.59993360E+00 -0.148026
+ 2 S 1.01376180E+00 1.130767
+
+ 3 P 1.55396160E+01 0.070874
+ 3 P 3.59993360E+00 0.339753
+ 3 P 1.01376180E+00 0.727159
+
+ 4 S 2.70005800E-01 1.000000
+
+ 5 P 2.70005800E-01 1.000000
+
+ 6 D 8.00000000E-01 1.000000
+
+ c (Carbon)
+ ----------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 3.04752490E+03 0.001835
+ 1 S 4.57369510E+02 0.014037
+ 1 S 1.03948690E+02 0.068843
+ 1 S 2.92101550E+01 0.232184
+ 1 S 9.28666300E+00 0.467941
+ 1 S 3.16392700E+00 0.362312
+
+ 2 S 7.86827240E+00 -0.119332
+ 2 S 1.88128850E+00 -0.160854
+ 2 S 5.44249300E-01 1.143456
+
+ 3 P 7.86827240E+00 0.068999
+ 3 P 1.88128850E+00 0.316424
+ 3 P 5.44249300E-01 0.744308
+
+ 4 S 1.68714400E-01 1.000000
+
+ 5 P 1.68714400E-01 1.000000
+
+ 6 D 8.00000000E-01 1.000000
+
+ h (Hydrogen)
+ ------------
+ Exponent Coefficients
+ -------------- ---------------------------------------------------------
+ 1 S 1.87311370E+01 0.033495
+ 1 S 2.82539370E+00 0.234727
+ 1 S 6.40121700E-01 0.813757
+
+ 2 S 1.61277800E-01 1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.11478971 -1.41093619 1.720
+ 2 0.00000000 2.11478971 -1.41093619 1.720
+ 3 0.00000000 0.00000000 0.03221166 2.000
+ 4 0.00000000 0.00000000 2.54325619 2.000
+ 5 0.00000000 -1.75284788 3.56108601 1.300
+ 6 0.00000000 1.75284788 3.56108601 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.928 angstrom**2
+ molecular volume = 70.318 angstrom**3
+ G(cav/disp) = 1.305 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Superposition of Atomic Density Guess
+ -------------------------------------
+
+ Sum of atomic energies: -225.82567784
+
+ Renormalizing density from 30.00 to 32
+
+ Non-variational initial energy
+ ------------------------------
+
+ Total energy = -236.069883
+ 1-e energy = -547.709226
+ 2-e energy = 208.266085
+ HOMO = 0.422208
+ LUMO = 0.673818
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 a1 2 b2 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b2 19 b1 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+ Time after variat. SCF: 0.4
+ Time prior to 1st pass: 0.4
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652797
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.75 25745588
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.4551368346 -3.30D+02 2.93D-02 2.30D+00 0.7
+ d= 0,ls=0.0,diis 2 -226.6950402127 -2.40D-01 5.62D-03 4.06D-01 1.0
+ d= 0,ls=0.0,diis 3 -226.7411599442 -4.61D-02 2.00D-03 5.73D-03 1.3
+ d= 0,ls=0.0,diis 4 -226.7421582963 -9.98D-04 6.62D-04 1.10D-03 1.6
+ d= 0,ls=0.0,diis 5 -226.7423181251 -1.60D-04 1.52D-04 4.38D-05 2.0
+ Resetting Diis
+ d= 0,ls=0.0,diis 6 -226.7423283404 -1.02D-05 5.26D-05 4.95D-06 2.3
+ d= 0,ls=0.0,diis 7 -226.7423299847 -1.64D-06 1.43D-05 5.48D-07 2.6
+ d= 0,ls=0.0,diis 8 -226.7423301580 -1.73D-07 7.77D-06 1.05D-07 2.9
+
+
+ Total DFT energy = -226.742330158020
+ One electron energy = -545.842929434242
+ Coulomb energy = 230.881316519271
+ Exchange-Corr. energy = -28.143477483501
+ Nuclear repulsion energy = 103.373258155412
+
+ COSMO energy = 12.989502085040
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 2.5s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.742330158020
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.039568D+01 Symmetry=b2
+ MO Center= -2.2D-32, -1.7D-15, -7.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704210 1 O s 15 -0.704210 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.039562D+01 Symmetry=a1
+ MO Center= 4.9D-37, 1.8D-15, -7.5D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704201 1 O s 15 0.704201 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124005D+01 Symmetry=a1
+ MO Center= 4.6D-18, -3.5D-17, 1.7D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996204 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.110185D+01 Symmetry=a1
+ MO Center= 1.0D-17, 1.6D-17, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996008 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.232359D+00 Symmetry=a1
+ MO Center= -1.1D-32, -1.1D-16, -5.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.308851 1 O s 20 0.308851 2 O s
+ 2 0.283997 1 O s 16 0.283997 2 O s
+ 30 0.227105 3 C s 1 -0.133486 1 O s
+ 15 -0.133486 2 O s 29 -0.119977 3 C s
+ 33 -0.078036 3 C pz 34 0.078118 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.121219D+00 Symmetry=b2
+ MO Center= -5.5D-20, -5.1D-17, -6.1D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.382667 1 O s 20 -0.382667 2 O s
+ 2 0.330490 1 O s 16 -0.330490 2 O s
+ 32 -0.190290 3 C py 1 -0.154980 1 O s
+ 15 0.154980 2 O s 5 0.037534 1 O pz
+ 19 -0.037534 2 O pz 4 0.032768 1 O py
+
+ Vector 7 Occ=2.000000D+00 E=-9.034155D-01 Symmetry=a1
+ MO Center= -6.4D-33, -9.1D-17, 8.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323914 4 C s 48 0.309670 4 C s
+ 33 0.231763 3 C pz 30 0.179936 3 C s
+ 43 -0.180689 4 C s 6 -0.141776 1 O s
+ 20 -0.141776 2 O s 2 -0.109851 1 O s
+ 16 -0.109851 2 O s 57 0.108376 5 H s
+
+ Vector 8 Occ=2.000000D+00 E=-6.276805D-01 Symmetry=a1
+ MO Center= -3.7D-16, -1.2D-15, 6.6D-01, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 47 -0.281075 4 C pz 30 0.268408 3 C s
+ 48 -0.178075 4 C s 6 -0.176629 1 O s
+ 20 -0.176629 2 O s 34 0.174635 3 C s
+ 57 -0.147093 5 H s 59 -0.147093 6 H s
+ 4 0.145006 1 O py 18 -0.145006 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.378821D-01 Symmetry=b2
+ MO Center= 2.0D-17, -4.5D-14, 8.0D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.334233 4 C py 32 0.215107 3 C py
+ 50 0.188320 4 C py 57 -0.183693 5 H s
+ 59 0.183693 6 H s 5 -0.166777 1 O pz
+ 19 0.166777 2 O pz 58 -0.150966 5 H s
+ 60 0.150966 6 H s 9 -0.128634 1 O pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.233133D-01 Symmetry=a1
+ MO Center= 1.1D-15, 5.4D-14, -4.7D-02, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.341088 3 C pz 4 -0.290682 1 O py
+ 18 0.290682 2 O py 47 -0.247717 4 C pz
+ 8 -0.224380 1 O py 22 0.224380 2 O py
+ 51 -0.164196 4 C pz 6 0.143598 1 O s
+ 20 0.143598 2 O s 57 -0.091889 5 H s
+
+ Vector 11 Occ=2.000000D+00 E=-4.649367D-01 Symmetry=b1
+ MO Center= -2.0D-15, 2.0D-15, -3.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.310604 1 O px 17 0.310604 2 O px
+ 31 0.285472 3 C px 7 0.241526 1 O px
+ 21 0.241526 2 O px 35 0.186162 3 C px
+ 45 0.156176 4 C px 49 0.116625 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.362295D-01 Symmetry=b2
+ MO Center= -1.4D-16, -7.8D-16, 1.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.287798 3 C py 46 -0.232344 4 C py
+ 5 -0.224014 1 O pz 19 0.224014 2 O pz
+ 4 -0.208617 1 O py 18 -0.208617 2 O py
+ 58 0.201087 5 H s 60 -0.201087 6 H s
+ 9 -0.186949 1 O pz 23 0.186949 2 O pz
+
+ Vector 13 Occ=2.000000D+00 E=-3.480559D-01 Symmetry=a1
+ MO Center= 1.9D-16, 3.9D-15, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386191 1 O pz 19 0.386191 2 O pz
+ 9 0.343768 1 O pz 23 0.343768 2 O pz
+ 48 -0.258610 4 C s 47 0.185140 4 C pz
+ 33 -0.174279 3 C pz 37 0.111084 3 C pz
+ 51 0.106788 4 C pz 4 -0.096789 1 O py
+
+ Vector 14 Occ=2.000000D+00 E=-3.212514D-01 Symmetry=a2
+ MO Center= 4.3D-16, 5.0D-15, -7.3D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.427674 1 O px 17 -0.427674 2 O px
+ 7 0.395410 1 O px 21 -0.395410 2 O px
+ 38 -0.035551 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.007855D-01 Symmetry=b2
+ MO Center= -1.0D-16, -9.1D-15, -6.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.349977 1 O py 18 0.349977 2 O py
+ 8 0.323961 1 O py 22 0.323961 2 O py
+ 5 -0.282380 1 O pz 19 0.282380 2 O pz
+ 9 -0.229051 1 O pz 23 0.229051 2 O pz
+ 36 0.122911 3 C py 6 0.069040 1 O s
+
+ Vector 16 Occ=2.000000D+00 E=-2.333132D-01 Symmetry=b1
+ MO Center= -3.9D-17, -7.5D-15, 7.6D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.505468 4 C px 45 0.425210 4 C px
+ 3 -0.224208 1 O px 17 -0.224208 2 O px
+ 7 -0.220869 1 O px 21 -0.220869 2 O px
+ 31 0.138391 3 C px 35 0.043337 3 C px
+ 41 -0.041003 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.321727D-01 Symmetry=a1
+ MO Center= 9.2D-18, -3.2D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.930442 4 C s 58 -1.569288 5 H s
+ 60 -1.569288 6 H s 51 0.966297 4 C pz
+ 37 0.238083 3 C pz 47 0.194962 4 C pz
+ 6 0.130505 1 O s 20 0.130505 2 O s
+ 43 -0.121322 4 C s 44 0.095206 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.425101D-01 Symmetry=b1
+ MO Center= 3.1D-16, 1.3D-15, 2.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.900931 3 C px 49 -0.680029 4 C px
+ 31 0.489878 3 C px 7 -0.358248 1 O px
+ 21 -0.358248 2 O px 3 -0.210272 1 O px
+ 17 -0.210272 2 O px 45 -0.188082 4 C px
+ 55 0.038096 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.658037D-01 Symmetry=b2
+ MO Center= 9.3D-18, -2.2D-15, 1.9D+00, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901186 5 H s 60 -1.901186 6 H s
+ 50 1.886177 4 C py 36 -0.448117 3 C py
+ 46 0.316373 4 C py 6 -0.136713 1 O s
+ 20 0.136713 2 O s 32 0.114495 3 C py
+ 5 0.082192 1 O pz 19 -0.082192 2 O pz
+
+ Vector 20 Occ=0.000000D+00 E= 5.364176D-01 Symmetry=a1
+ MO Center= 3.4D-16, -4.8D-15, 9.9D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.617387 3 C s 51 2.461608 4 C pz
+ 48 -2.371315 4 C s 37 0.945307 3 C pz
+ 6 -0.747416 1 O s 20 -0.747416 2 O s
+ 8 -0.461653 1 O py 22 0.461653 2 O py
+ 9 -0.374727 1 O pz 23 -0.374727 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.534956D-01 Symmetry=a1
+ MO Center= 3.3D-16, 4.0D-14, 2.0D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.260583 3 C pz 48 -3.109169 4 C s
+ 51 2.120339 4 C pz 6 1.302548 1 O s
+ 20 1.302548 2 O s 8 0.833806 1 O py
+ 22 -0.833806 2 O py 34 0.479020 3 C s
+ 33 0.296143 3 C pz 30 0.255845 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 5.815799D-01 Symmetry=b2
+ MO Center= 2.2D-17, -3.6D-14, 3.0D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.824012 3 C py 50 -1.522248 4 C py
+ 6 1.480700 1 O s 20 -1.480700 2 O s
+ 58 -0.973098 5 H s 60 0.973098 6 H s
+ 9 0.688852 1 O pz 23 -0.688852 2 O pz
+ 8 0.465835 1 O py 22 0.465835 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.394653D-01 Symmetry=b1
+ MO Center= -1.0D-17, 1.3D-18, 7.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 45 0.829710 4 C px 35 -0.718727 3 C px
+ 31 0.629602 3 C px 49 -0.631105 4 C px
+ 3 0.104040 1 O px 17 0.104040 2 O px
+ 7 0.088896 1 O px 21 0.088896 2 O px
+ 41 -0.053387 3 C d 1 55 0.047570 4 C d 1
+
+ Vector 24 Occ=0.000000D+00 E= 8.870898D-01 Symmetry=a1
+ MO Center= 1.3D-15, 2.5D-14, -2.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.884430 3 C pz 48 -1.591999 4 C s
+ 30 0.897975 3 C s 6 0.693663 1 O s
+ 20 0.693663 2 O s 34 -0.673622 3 C s
+ 33 -0.585679 3 C pz 47 0.296040 4 C pz
+ 8 0.235442 1 O py 22 -0.235442 2 O py
+
+ Vector 25 Occ=0.000000D+00 E= 9.297184D-01 Symmetry=a1
+ MO Center= 8.7D-17, 1.0D-13, 7.3D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.019505 3 C pz 34 1.088852 3 C s
+ 44 -0.881315 4 C s 30 -0.706675 3 C s
+ 51 0.665655 4 C pz 6 0.432048 1 O s
+ 20 0.432048 2 O s 57 -0.389280 5 H s
+ 59 -0.389280 6 H s 33 -0.376005 3 C pz
+
+ Vector 26 Occ=0.000000D+00 E= 9.312822D-01 Symmetry=b2
+ MO Center= -4.3D-17, -1.2D-13, 1.1D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.269746 3 C py 32 -1.015781 3 C py
+ 6 0.485798 1 O s 20 -0.485798 2 O s
+ 50 0.450771 4 C py 58 0.422047 5 H s
+ 60 -0.422047 6 H s 4 -0.214772 1 O py
+ 18 -0.214772 2 O py 46 -0.188408 4 C py
+
+ Vector 27 Occ=0.000000D+00 E= 9.520818D-01 Symmetry=b1
+ MO Center= -2.7D-15, 4.1D-16, 6.3D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.363839 3 C px 49 -1.125931 4 C px
+ 31 -0.848107 3 C px 45 0.732339 4 C px
+ 7 -0.140926 1 O px 21 -0.140926 2 O px
+ 3 -0.093018 1 O px 17 -0.093018 2 O px
+ 41 -0.059916 3 C d 1 10 -0.038363 1 O d -2
+
+ Vector 28 Occ=0.000000D+00 E= 1.019833D+00 Symmetry=a1
+ MO Center= 1.4D-15, 4.4D-15, 6.1D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.726399 4 C s 34 -1.464233 3 C s
+ 37 -0.919829 3 C pz 47 -0.743378 4 C pz
+ 33 -0.598492 3 C pz 30 0.434937 3 C s
+ 57 -0.325461 5 H s 59 -0.325461 6 H s
+ 8 -0.159399 1 O py 22 0.159399 2 O py
+
+ Vector 29 Occ=0.000000D+00 E= 1.141513D+00 Symmetry=b2
+ MO Center= -5.2D-17, 3.2D-15, 2.3D-01, r^2= 4.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 3.280648 4 C py 36 -2.667039 3 C py
+ 58 1.301214 5 H s 60 -1.301214 6 H s
+ 6 -1.056826 1 O s 20 1.056826 2 O s
+ 46 -0.813385 4 C py 9 -0.655566 1 O pz
+ 23 0.655566 2 O pz 8 -0.531256 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.236809D+00 Symmetry=b2
+ MO Center= 2.2D-18, -6.1D-15, 8.1D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.808036 4 C py 58 1.337057 5 H s
+ 60 -1.337057 6 H s 46 -0.911056 4 C py
+ 57 -0.447153 5 H s 59 0.447153 6 H s
+ 36 -0.443648 3 C py 8 0.429749 1 O py
+ 22 0.429749 2 O py 32 0.318173 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.271864D+00 Symmetry=a1
+ MO Center= 9.1D-17, 1.8D-14, 4.3D-01, r^2= 4.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.598631 4 C s 44 -0.975140 4 C s
+ 58 -0.847111 5 H s 60 -0.847111 6 H s
+ 8 0.622297 1 O py 22 -0.622297 2 O py
+ 51 0.534618 4 C pz 4 -0.457687 1 O py
+ 18 0.457687 2 O py 47 -0.442798 4 C pz
+
+ Vector 32 Occ=0.000000D+00 E= 1.294492D+00 Symmetry=a1
+ MO Center= 1.3D-16, -9.5D-16, 4.9D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.592264 3 C s 51 1.415032 4 C pz
+ 37 0.854040 3 C pz 58 -0.840708 5 H s
+ 60 -0.840708 6 H s 8 -0.608906 1 O py
+ 22 0.608906 2 O py 47 -0.547687 4 C pz
+ 57 0.496898 5 H s 59 0.496898 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.346054D+00 Symmetry=a2
+ MO Center= -1.9D-18, -2.0D-14, -7.4D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 -0.762955 1 O px 21 0.762955 2 O px
+ 3 0.700719 1 O px 17 -0.700719 2 O px
+ 52 0.047648 4 C d -2 10 0.041694 1 O d -2
+ 24 0.041694 2 O d -2
+
+ Vector 34 Occ=0.000000D+00 E= 1.351135D+00 Symmetry=a1
+ MO Center= -1.5D-16, -5.7D-15, -3.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.956117 4 C s 34 -2.675662 3 C s
+ 44 -1.112373 4 C s 51 -1.049471 4 C pz
+ 30 0.843387 3 C s 37 -0.602356 3 C pz
+ 9 -0.530467 1 O pz 23 -0.530467 2 O pz
+ 5 0.462529 1 O pz 19 0.462529 2 O pz
+
+ Vector 35 Occ=0.000000D+00 E= 1.406538D+00 Symmetry=b1
+ MO Center= 8.8D-17, 2.0D-14, -7.3D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.945467 1 O px 21 0.945467 2 O px
+ 35 -0.931512 3 C px 3 -0.685400 1 O px
+ 17 -0.685400 2 O px 49 0.278647 4 C px
+ 31 0.232214 3 C px 55 -0.057190 4 C d 1
+ 13 0.045242 1 O d 1 27 0.045242 2 O d 1
+
+ Vector 36 Occ=0.000000D+00 E= 1.444395D+00 Symmetry=b2
+ MO Center= -1.8D-17, 5.3D-14, -5.3D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.430817 3 C py 50 -0.773923 4 C py
+ 8 -0.661481 1 O py 22 -0.661481 2 O py
+ 9 0.557860 1 O pz 23 -0.557860 2 O pz
+ 4 0.509204 1 O py 18 0.509204 2 O py
+ 6 0.498840 1 O s 20 -0.498840 2 O s
+
+ Vector 37 Occ=0.000000D+00 E= 1.470205D+00 Symmetry=a1
+ MO Center= -6.7D-17, -6.1D-14, 3.1D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 6.488650 4 C s 34 -5.477809 3 C s
+ 37 -3.722995 3 C pz 51 -1.977497 4 C pz
+ 44 -1.276938 4 C s 30 1.134737 3 C s
+ 9 0.904861 1 O pz 23 0.904861 2 O pz
+ 58 -0.500439 5 H s 60 -0.500439 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.501164D+00 Symmetry=b2
+ MO Center= -3.1D-17, -4.6D-15, 1.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.917681 4 C py 36 -1.330098 3 C py
+ 57 0.597943 5 H s 59 -0.597943 6 H s
+ 5 -0.532749 1 O pz 19 0.532749 2 O pz
+ 9 0.493976 1 O pz 23 -0.493976 2 O pz
+ 58 0.460393 5 H s 60 -0.460393 6 H s
+
+ Vector 39 Occ=0.000000D+00 E= 1.747595D+00 Symmetry=b1
+ MO Center= -1.9D-16, 1.3D-13, 2.7D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.585887 3 C d 1 55 -0.474310 4 C d 1
+ 10 0.271978 1 O d -2 24 -0.271978 2 O d -2
+ 45 0.203751 4 C px 35 0.163414 3 C px
+ 7 -0.149634 1 O px 21 -0.149634 2 O px
+ 49 -0.096312 4 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.778756D+00 Symmetry=a2
+ MO Center= -1.8D-21, -8.6D-14, -1.6D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.625765 3 C d -2 52 0.314806 4 C d -2
+ 13 0.281368 1 O d 1 27 -0.281368 2 O d 1
+ 10 -0.232586 1 O d -2 24 -0.232586 2 O d -2
+ 7 0.123346 1 O px 21 -0.123346 2 O px
+ 3 0.030601 1 O px 17 -0.030601 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.918065D+00 Symmetry=a1
+ MO Center= -2.2D-17, -3.0D-15, -4.0D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.882199 3 C pz 6 2.231359 1 O s
+ 20 2.231359 2 O s 48 -2.225195 4 C s
+ 51 1.289170 4 C pz 2 -1.083799 1 O s
+ 16 -1.083799 2 O s 8 0.891101 1 O py
+ 22 -0.891101 2 O py 30 -0.341815 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.082110D+00 Symmetry=a2
+ MO Center= -7.2D-22, 1.2D-14, 1.1D+00, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.931985 4 C d -2 13 -0.173331 1 O d 1
+ 27 0.173331 2 O d 1 10 0.151356 1 O d -2
+ 24 0.151356 2 O d -2 38 -0.118940 3 C d -2
+ 3 -0.056876 1 O px 17 0.056876 2 O px
+ 7 0.040376 1 O px 21 -0.040376 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.185368D+00 Symmetry=a1
+ MO Center= 9.6D-17, 1.2D-13, -2.3D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -2.359700 4 C s 37 2.231362 3 C pz
+ 34 2.158063 3 C s 51 0.741579 4 C pz
+ 30 -0.486759 3 C s 14 -0.427631 1 O d 2
+ 28 -0.427631 2 O d 2 47 0.429191 4 C pz
+ 40 0.409703 3 C d 0 9 -0.403450 1 O pz
+
+ Vector 44 Occ=0.000000D+00 E= 2.200161D+00 Symmetry=b2
+ MO Center= -4.8D-18, -4.2D-14, -4.0D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.777909 3 C py 6 2.296626 1 O s
+ 20 -2.296626 2 O s 50 -1.265713 4 C py
+ 2 -0.770204 1 O s 16 0.770204 2 O s
+ 9 0.616668 1 O pz 23 -0.616668 2 O pz
+ 39 -0.485239 3 C d -1 58 -0.424638 5 H s
+
+ Vector 45 Occ=0.000000D+00 E= 2.219276D+00 Symmetry=b1
+ MO Center= 1.1D-17, 9.3D-13, -5.5D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.596966 1 O d 1 27 0.596966 2 O d 1
+ 10 0.315833 1 O d -2 24 -0.315833 2 O d -2
+ 55 0.304306 4 C d 1 49 0.125674 4 C px
+ 35 -0.062165 3 C px 45 -0.057159 4 C px
+ 41 0.030880 3 C d 1 3 0.028193 1 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.234721D+00 Symmetry=b2
+ MO Center= -7.5D-17, 5.9D-13, -5.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.328009 3 C py 6 1.851116 1 O s
+ 20 -1.851116 2 O s 50 -1.697928 4 C py
+ 2 -0.716034 1 O s 16 0.716034 2 O s
+ 58 -0.598706 5 H s 60 0.598706 6 H s
+ 12 -0.506362 1 O d 0 26 0.506362 2 O d 0
+
+ Vector 47 Occ=0.000000D+00 E= 2.255299D+00 Symmetry=a1
+ MO Center= -3.2D-17, -5.1D-13, -3.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.021681 3 C pz 6 1.873858 1 O s
+ 20 1.873858 2 O s 34 -1.749602 3 C s
+ 48 -0.945098 4 C s 8 0.690796 1 O py
+ 22 -0.690796 2 O py 42 0.606323 3 C d 2
+ 2 -0.563256 1 O s 16 -0.563256 2 O s
+
+ Vector 48 Occ=0.000000D+00 E= 2.258580D+00 Symmetry=a2
+ MO Center= -3.5D-22, -9.5D-13, -7.6D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 10 0.515310 1 O d -2 24 0.515310 2 O d -2
+ 13 0.485601 1 O d 1 27 -0.485601 2 O d 1
+ 7 0.057776 1 O px 21 -0.057776 2 O px
+ 3 -0.048238 1 O px 17 0.048238 2 O px
+
+ Vector 49 Occ=0.000000D+00 E= 2.438918D+00 Symmetry=a1
+ MO Center= 7.6D-17, 6.8D-14, 3.7D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 0.646649 4 C s 56 -0.628508 4 C d 2
+ 44 -0.488954 4 C s 12 -0.389318 1 O d 0
+ 26 -0.389318 2 O d 0 57 -0.325786 5 H s
+ 59 -0.325786 6 H s 37 0.319655 3 C pz
+ 42 -0.293144 3 C d 2 47 0.286143 4 C pz
+
+ Vector 50 Occ=0.000000D+00 E= 2.446942D+00 Symmetry=b2
+ MO Center= -1.9D-17, -1.5D-13, 7.5D-02, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 53 0.544728 4 C d -1 50 0.505735 4 C py
+ 6 -0.492751 1 O s 20 0.492751 2 O s
+ 39 -0.450763 3 C d -1 57 0.445864 5 H s
+ 59 -0.445864 6 H s 2 0.437077 1 O s
+ 16 -0.437077 2 O s 8 -0.342469 1 O py
+
+ Vector 51 Occ=0.000000D+00 E= 2.507862D+00 Symmetry=b1
+ MO Center= -1.6D-20, -1.1D-14, 1.1D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.707605 4 C d 1 35 -0.595230 3 C px
+ 10 0.436338 1 O d -2 24 -0.436338 2 O d -2
+ 13 -0.390028 1 O d 1 27 -0.390028 2 O d 1
+ 7 0.315278 1 O px 21 0.315278 2 O px
+ 49 0.315604 4 C px 31 -0.275016 3 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.522189D+00 Symmetry=b2
+ MO Center= 1.2D-18, -3.5D-14, -4.0D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.132099 3 C py 50 -1.437323 4 C py
+ 6 1.390233 1 O s 20 -1.390233 2 O s
+ 9 0.566761 1 O pz 23 -0.566761 2 O pz
+ 57 -0.513247 5 H s 59 0.513247 6 H s
+ 53 -0.480021 4 C d -1 14 0.423383 1 O d 2
+
+ Vector 53 Occ=0.000000D+00 E= 2.675505D+00 Symmetry=a1
+ MO Center= -6.5D-17, -9.7D-15, 8.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.701992 4 C d 2 30 -0.634514 3 C s
+ 54 0.617279 4 C d 0 34 0.608155 3 C s
+ 57 0.435227 5 H s 59 0.435227 6 H s
+ 48 -0.397865 4 C s 33 -0.380610 3 C pz
+ 42 -0.369946 3 C d 2 51 -0.314851 4 C pz
+
+ Vector 54 Occ=0.000000D+00 E= 2.886748D+00 Symmetry=a1
+ MO Center= -1.7D-17, -8.6D-15, 4.6D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 3.458917 4 C s 34 -2.510572 3 C s
+ 37 -2.283695 3 C pz 51 -1.504553 4 C pz
+ 54 0.838047 4 C d 0 33 -0.725796 3 C pz
+ 6 -0.674750 1 O s 20 -0.674750 2 O s
+ 42 0.462294 3 C d 2 8 -0.443421 1 O py
+
+ Vector 55 Occ=0.000000D+00 E= 2.959740D+00 Symmetry=a2
+ MO Center= 1.5D-25, -3.7D-14, -3.2D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.931173 3 C d -2 10 0.459593 1 O d -2
+ 24 0.459593 2 O d -2 13 -0.441972 1 O d 1
+ 27 0.441972 2 O d 1 7 0.217061 1 O px
+ 21 -0.217061 2 O px 52 -0.193534 4 C d -2
+
+ Vector 56 Occ=0.000000D+00 E= 3.019143D+00 Symmetry=b1
+ MO Center= 2.4D-17, 8.2D-15, 7.2D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.985973 3 C d 1 55 0.632607 4 C d 1
+ 10 -0.467591 1 O d -2 24 0.467591 2 O d -2
+ 7 -0.180401 1 O px 21 -0.180401 2 O px
+ 45 0.151730 4 C px 13 0.120071 1 O d 1
+ 27 0.120071 2 O d 1 35 0.112398 3 C px
+
+ Vector 57 Occ=0.000000D+00 E= 3.143706D+00 Symmetry=b2
+ MO Center= 6.6D-20, 6.3D-14, -8.5D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.002646 1 O s 20 -2.002646 2 O s
+ 36 1.734775 3 C py 32 0.863081 3 C py
+ 2 -0.818529 1 O s 16 0.818529 2 O s
+ 9 0.779311 1 O pz 23 -0.779311 2 O pz
+ 8 0.725625 1 O py 22 0.725625 2 O py
+
+ Vector 58 Occ=0.000000D+00 E= 3.282150D+00 Symmetry=a1
+ MO Center= 3.2D-19, -1.7D-13, -5.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.682126 3 C s 6 -1.911655 1 O s
+ 20 -1.911655 2 O s 30 1.037591 3 C s
+ 8 -0.952745 1 O py 22 0.952745 2 O py
+ 42 -0.735347 3 C d 2 11 -0.699983 1 O d -1
+ 25 0.699983 2 O d -1 48 -0.674281 4 C s
+
+ Vector 59 Occ=0.000000D+00 E= 3.506691D+00 Symmetry=a1
+ MO Center= -5.4D-19, 2.1D-14, -5.1D-02, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.186861 3 C d 0 54 -0.680595 4 C d 0
+ 33 0.608910 3 C pz 47 0.608344 4 C pz
+ 37 -0.488868 3 C pz 44 -0.474489 4 C s
+ 42 0.466803 3 C d 2 12 0.437622 1 O d 0
+ 26 0.437622 2 O d 0 11 0.368195 1 O d -1
+
+ Vector 60 Occ=0.000000D+00 E= 3.531724D+00 Symmetry=b2
+ MO Center= 4.4D-21, 6.4D-14, -1.6D-02, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.577247 1 O s 20 -1.577247 2 O s
+ 39 -1.286948 3 C d -1 36 1.265947 3 C py
+ 32 0.771253 3 C py 8 0.739589 1 O py
+ 22 0.739589 2 O py 50 -0.649786 4 C py
+ 53 -0.633918 4 C d -1 11 0.517013 1 O d -1
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12157608
+
+ moments of inertia (a.u.)
+ ------------------
+ 315.279729958950 0.000000000000 0.000000000000
+ 0.000000000000 166.017486378855 0.000000000000
+ 0.000000000000 0.000000000000 149.262243580095
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 1.334418 0.667209 0.667209 -0.000000
+
+ 2 2 0 0 -20.824170 -10.412085 -10.412085 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -28.895176 -53.298748 -53.298748 77.702320
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 0 2 -27.530126 -61.779893 -61.779893 96.029660
+
+
+ Parallel integral file used 14 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ new potential
+
+
+
+ charge = -2.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026610 -0.046852
+ 2 o 0.000000 2.114790 -1.410936 0.000000 0.026610 -0.046852
+ 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152694
+ 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047483
+ 5 h 0.000000 -1.752848 3.561086 0.000000 0.002503 -0.005754
+ 6 h 0.000000 1.752848 3.561086 0.000000 -0.002503 -0.005754
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.25 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.25 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 0 -226.74233016 0.0D+00 0.05899 0.02437 0.00000 0.00000 3.4
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.35484 0.04839
+ 2 Stretch 2 3 1.35484 0.04839
+ 3 Stretch 3 4 1.32879 -0.05899
+ 4 Stretch 4 5 1.07261 -0.00505
+ 5 Stretch 4 6 1.07261 -0.00505
+ 6 Bend 1 3 2 111.38018 -0.02141
+ 7 Bend 1 3 4 124.30991 0.01070
+ 8 Bend 2 3 4 124.30991 0.01070
+ 9 Bend 3 4 5 120.14254 -0.00133
+ 10 Bend 3 4 6 120.14254 -0.00133
+ 11 Bend 5 4 6 119.71492 0.00266
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ Restricting large step in mode 6 eval= 6.3D-02 step= 4.1D-01 new= 3.0D-01
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10387263 -1.34253169 1.720
+ 2 0.00000000 2.10387263 -1.34253169 1.720
+ 3 0.00000000 0.00000000 -0.09847681 2.000
+ 4 0.00000000 0.00000000 2.52122107 2.000
+ 5 0.00000000 -1.75154249 3.56904329 1.300
+ 6 0.00000000 1.75154249 3.56904329 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 87.785 angstrom**2
+ molecular volume = 68.449 angstrom**3
+ G(cav/disp) = 1.299 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+ Time after variat. SCF: 3.5
+ Time prior to 1st pass: 3.6
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.513D+04 #integrals = 4.830D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.75 25745588
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7458468263 -3.32D+02 4.01D-03 5.68D-02 3.9
+ d= 0,ls=0.0,diis 2 -226.7555826269 -9.74D-03 1.47D-03 5.58D-03 4.2
+ d= 0,ls=0.0,diis 3 -226.7567477272 -1.17D-03 6.03D-04 1.67D-03 4.5
+ d= 0,ls=0.0,diis 4 -226.7570052307 -2.58D-04 3.03D-04 8.05D-05 4.8
+ d= 0,ls=0.0,diis 5 -226.7570430275 -3.78D-05 1.21D-04 1.30D-05 5.1
+ d= 0,ls=0.0,diis 6 -226.7570480986 -5.07D-06 4.86D-05 1.83D-06 5.4
+ d= 0,ls=0.0,diis 7 -226.7570486689 -5.70D-07 1.08D-05 6.48D-08 5.7
+ d= 0,ls=0.0,diis 8 -226.7570486729 -3.99D-09 2.18D-06 3.16D-09 6.0
+
+
+ Total DFT energy = -226.757048672918
+ One electron energy = -548.793957769435
+ Coulomb energy = 232.287845299086
+ Exchange-Corr. energy = -28.173734956444
+ Nuclear repulsion energy = 104.979420152398
+
+ COSMO energy = 12.943378601477
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 2.4s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757048672918
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040284D+01 Symmetry=b2
+ MO Center= 4.0D-50, -6.3D-18, -7.1D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704197 1 O s 15 -0.704197 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040277D+01 Symmetry=a1
+ MO Center= 4.0D-38, 1.5D-16, -7.1D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704179 1 O s 15 0.704179 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124121D+01 Symmetry=a1
+ MO Center= 8.1D-19, -2.4D-17, -5.2D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996217 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.109079D+01 Symmetry=a1
+ MO Center= 1.7D-18, 1.1D-18, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996058 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.270222D+00 Symmetry=a1
+ MO Center= -1.6D-16, -1.7D-15, -5.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.298145 1 O s 20 0.298145 2 O s
+ 2 0.284026 1 O s 16 0.284026 2 O s
+ 30 0.238097 3 C s 1 -0.133361 1 O s
+ 15 -0.133361 2 O s 29 -0.126346 3 C s
+ 33 -0.088664 3 C pz 4 0.079213 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.158928D+00 Symmetry=b2
+ MO Center= 2.3D-18, 1.3D-15, -5.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.368426 1 O s 20 -0.368426 2 O s
+ 2 0.326735 1 O s 16 -0.326735 2 O s
+ 32 -0.221033 3 C py 1 -0.153577 1 O s
+ 15 0.153577 2 O s 4 0.046246 1 O py
+ 18 0.046246 2 O py 5 0.042472 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.718407D-01 Symmetry=a1
+ MO Center= 6.8D-16, -4.9D-16, 9.1D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323065 4 C s 48 0.314841 4 C s
+ 33 0.222665 3 C pz 43 -0.179695 4 C s
+ 30 0.164003 3 C s 6 -0.135558 1 O s
+ 20 -0.135558 2 O s 57 0.113805 5 H s
+ 59 0.113805 6 H s 2 -0.102002 1 O s
+
+ Vector 8 Occ=2.000000D+00 E=-6.258664D-01 Symmetry=a1
+ MO Center= 3.6D-16, 1.7D-15, 3.1D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.270441 3 C s 47 -0.230932 4 C pz
+ 6 -0.205295 1 O s 20 -0.205295 2 O s
+ 4 0.193505 1 O py 18 -0.193505 2 O py
+ 48 -0.165359 4 C s 34 0.158275 3 C s
+ 8 0.148193 1 O py 22 -0.148193 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.344672D-01 Symmetry=a1
+ MO Center= 1.8D-15, -1.8D-12, 1.5D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.332170 3 C pz 4 -0.270358 1 O py
+ 18 0.270358 2 O py 47 -0.258692 4 C pz
+ 8 -0.201146 1 O py 22 0.201146 2 O py
+ 51 -0.155890 4 C pz 6 0.121418 1 O s
+ 20 0.121418 2 O s 57 -0.106311 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.342941D-01 Symmetry=b2
+ MO Center= 4.2D-17, 1.8D-12, 1.9D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.273404 3 C py 46 0.255087 4 C py
+ 5 -0.218432 1 O pz 19 0.218432 2 O pz
+ 9 -0.168654 1 O pz 23 0.168654 2 O pz
+ 50 0.160979 4 C py 4 -0.157890 1 O py
+ 18 -0.157890 2 O py 6 0.141955 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.844575D-01 Symmetry=b1
+ MO Center= -2.2D-15, 2.5D-15, -3.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.321671 1 O px 17 0.321671 2 O px
+ 31 0.289265 3 C px 7 0.244596 1 O px
+ 21 0.244596 2 O px 35 0.175841 3 C px
+ 45 0.125067 4 C px 49 0.094129 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.547592D-01 Symmetry=b2
+ MO Center= 2.1D-31, -2.5D-15, 6.9D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.300783 4 C py 58 -0.239293 5 H s
+ 60 0.239293 6 H s 32 -0.231471 3 C py
+ 4 0.210202 1 O py 18 0.210202 2 O py
+ 57 -0.194768 5 H s 59 0.194768 6 H s
+ 8 0.167376 1 O py 22 0.167376 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.427569D-01 Symmetry=a1
+ MO Center= -7.0D-17, 6.9D-15, -4.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386817 1 O pz 19 0.386817 2 O pz
+ 9 0.340581 1 O pz 23 0.340581 2 O pz
+ 48 -0.273273 4 C s 47 0.223558 4 C pz
+ 33 -0.194131 3 C pz 51 0.134198 4 C pz
+ 58 0.111383 5 H s 60 0.111383 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.332854D-01 Symmetry=a2
+ MO Center= -4.4D-16, -7.2D-15, -6.9D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428300 1 O px 17 -0.428300 2 O px
+ 7 0.392495 1 O px 21 -0.392495 2 O px
+ 38 -0.040696 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.183813D-01 Symmetry=b2
+ MO Center= -4.9D-17, -8.7D-15, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.318583 1 O py 18 0.318583 2 O py
+ 5 -0.313000 1 O pz 19 0.313000 2 O pz
+ 8 0.289798 1 O py 22 0.289798 2 O py
+ 9 -0.257795 1 O pz 23 0.257795 2 O pz
+ 36 0.111600 3 C py 46 -0.079498 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.160028D-01 Symmetry=b1
+ MO Center= -4.2D-16, 3.8D-15, 9.1D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.547521 4 C px 45 0.439642 4 C px
+ 3 -0.196275 1 O px 17 -0.196275 2 O px
+ 7 -0.195175 1 O px 21 -0.195175 2 O px
+ 31 0.112966 3 C px 35 0.041675 3 C px
+ 41 -0.038272 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.353356D-01 Symmetry=a1
+ MO Center= 5.5D-17, 2.1D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.953899 4 C s 58 -1.562800 5 H s
+ 60 -1.562800 6 H s 51 0.960431 4 C pz
+ 37 0.248092 3 C pz 47 0.193484 4 C pz
+ 6 0.165617 1 O s 20 0.165617 2 O s
+ 43 -0.122946 4 C s 44 0.091327 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.548626D-01 Symmetry=b1
+ MO Center= 3.9D-16, 1.3D-15, 1.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.917836 3 C px 49 -0.613382 4 C px
+ 31 0.496187 3 C px 7 -0.401466 1 O px
+ 21 -0.401466 2 O px 3 -0.230006 1 O px
+ 17 -0.230006 2 O px 45 -0.167485 4 C px
+ 55 0.036664 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.780315D-01 Symmetry=b2
+ MO Center= 2.9D-17, -5.7D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.918469 4 C py 58 1.917003 5 H s
+ 60 -1.917003 6 H s 36 -0.558164 3 C py
+ 46 0.327022 4 C py 6 -0.216242 1 O s
+ 20 0.216242 2 O s 5 0.068733 1 O pz
+ 19 -0.068733 2 O pz 32 0.068633 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.409252D-01 Symmetry=a1
+ MO Center= -5.0D-16, 7.5D-16, 1.0D+00, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.603598 3 C s 51 2.441650 4 C pz
+ 48 -2.192375 4 C s 37 0.979625 3 C pz
+ 6 -0.835614 1 O s 20 -0.835614 2 O s
+ 8 -0.485545 1 O py 22 0.485545 2 O py
+ 9 -0.355052 1 O pz 23 -0.355052 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488886D-01 Symmetry=a1
+ MO Center= 1.3D-16, -1.4D-14, -7.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.048875 3 C pz 48 -2.590315 4 C s
+ 51 1.783864 4 C pz 6 1.370704 1 O s
+ 20 1.370704 2 O s 8 0.855477 1 O py
+ 22 -0.855477 2 O py 33 0.278772 3 C pz
+ 30 0.244069 3 C s 34 -0.244019 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.073687D-01 Symmetry=b2
+ MO Center= 9.0D-17, 1.4D-14, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.282537 3 C py 6 1.850816 1 O s
+ 20 -1.850816 2 O s 50 -1.397190 4 C py
+ 58 -0.834400 5 H s 60 0.834400 6 H s
+ 9 0.716610 1 O pz 23 -0.716610 2 O pz
+ 8 0.544600 1 O py 22 0.544600 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.501715D-01 Symmetry=b1
+ MO Center= -1.8D-16, 5.4D-16, 5.5D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.880155 3 C px 45 -0.745516 4 C px
+ 31 -0.732326 3 C px 49 0.494101 4 C px
+ 3 -0.110202 1 O px 17 -0.110202 2 O px
+ 7 -0.102391 1 O px 21 -0.102391 2 O px
+ 55 -0.042037 4 C d 1 41 0.039296 3 C d 1
+
+ Vector 24 Occ=0.000000D+00 E= 9.184953D-01 Symmetry=a1
+ MO Center= -1.6D-14, 2.9D-14, -2.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.665932 3 C pz 48 -1.455844 4 C s
+ 30 0.773536 3 C s 33 -0.605509 3 C pz
+ 6 0.492978 1 O s 20 0.492978 2 O s
+ 47 0.356702 4 C pz 34 -0.329309 3 C s
+ 57 0.230932 5 H s 59 0.230932 6 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.377667D-01 Symmetry=a1
+ MO Center= -2.8D-12, 5.3D-15, 9.6D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.560646 3 C pz 34 0.957750 3 C s
+ 44 -0.778928 4 C s 51 0.744001 4 C pz
+ 30 -0.660198 3 C s 33 -0.544857 3 C pz
+ 57 -0.464510 5 H s 59 -0.464510 6 H s
+ 48 0.343426 4 C s 6 0.256778 1 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.395150D-01 Symmetry=b1
+ MO Center= 2.9D-12, 7.4D-16, 7.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.248688 3 C px 49 -1.168515 4 C px
+ 45 0.826573 4 C px 31 -0.743931 3 C px
+ 7 -0.132323 1 O px 21 -0.132323 2 O px
+ 3 -0.074173 1 O px 17 -0.074173 2 O px
+ 41 -0.057041 3 C d 1 10 -0.040742 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.708545D-01 Symmetry=b2
+ MO Center= 1.1D-16, -1.0D-14, -1.4D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.033007 3 C py 36 -0.870950 3 C py
+ 50 -0.597465 4 C py 58 -0.446560 5 H s
+ 60 0.446560 6 H s 6 -0.286451 1 O s
+ 20 0.286451 2 O s 46 0.220887 4 C py
+ 4 0.194190 1 O py 18 0.194190 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.987967D-01 Symmetry=a1
+ MO Center= 6.6D-16, -5.7D-15, 3.6D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 0.925318 3 C s 37 0.906854 3 C pz
+ 48 -0.791148 4 C s 47 0.786746 4 C pz
+ 30 -0.601681 3 C s 33 0.489007 3 C pz
+ 44 -0.414509 4 C s 51 -0.230296 4 C pz
+ 8 0.227004 1 O py 22 -0.227004 2 O py
+
+ Vector 29 Occ=0.000000D+00 E= 1.121670D+00 Symmetry=b2
+ MO Center= 8.2D-17, 1.2D-15, 1.3D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 -2.844709 4 C py 36 2.751775 3 C py
+ 6 1.253629 1 O s 20 -1.253629 2 O s
+ 58 -0.988072 5 H s 60 0.988072 6 H s
+ 46 0.666738 4 C py 9 0.649285 1 O pz
+ 23 -0.649285 2 O pz 8 0.580418 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.232306D+00 Symmetry=b2
+ MO Center= 1.3D-17, 4.8D-14, 9.5D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.194227 4 C py 58 1.471454 5 H s
+ 60 -1.471454 6 H s 46 -0.991248 4 C py
+ 36 -0.778288 3 C py 8 0.429822 1 O py
+ 22 0.429822 2 O py 57 -0.383270 5 H s
+ 59 0.383270 6 H s 32 0.323319 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.250481D+00 Symmetry=a1
+ MO Center= -2.0D-16, -2.5D-14, -6.1D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.131809 4 C s 34 1.070677 3 C s
+ 8 -0.875794 1 O py 22 0.875794 2 O py
+ 4 0.583386 1 O py 18 -0.583386 2 O py
+ 44 0.538305 4 C s 58 0.377081 5 H s
+ 60 0.377081 6 H s 9 -0.367796 1 O pz
+
+ Vector 32 Occ=0.000000D+00 E= 1.288534D+00 Symmetry=a1
+ MO Center= -3.1D-16, -2.0D-14, 1.3D+00, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.996557 3 C s 51 1.702010 4 C pz
+ 37 1.214701 3 C pz 58 -0.984333 5 H s
+ 60 -0.984333 6 H s 30 -0.725572 3 C s
+ 47 -0.669075 4 C pz 57 0.645372 5 H s
+ 59 0.645372 6 H s 48 -0.641949 4 C s
+
+ Vector 33 Occ=0.000000D+00 E= 1.331127D+00 Symmetry=a1
+ MO Center= 4.1D-16, 2.1D-15, 2.2D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.004080 4 C s 34 -3.052640 3 C s
+ 44 -1.533659 4 C s 51 -0.984439 4 C pz
+ 37 -0.960448 3 C pz 30 0.920398 3 C s
+ 58 -0.536683 5 H s 60 -0.536683 6 H s
+ 9 -0.388719 1 O pz 23 -0.388719 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.334932D+00 Symmetry=a2
+ MO Center= -2.1D-21, -8.6D-16, -7.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.774365 1 O px 21 -0.774365 2 O px
+ 3 -0.695389 1 O px 17 0.695389 2 O px
+ 38 0.062585 3 C d -2 10 -0.045595 1 O d -2
+ 24 -0.045595 2 O d -2 52 -0.044443 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.413744D+00 Symmetry=b2
+ MO Center= 2.2D-17, 2.8D-14, -3.9D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.249831 3 C py 8 -0.665221 1 O py
+ 22 -0.665221 2 O py 9 0.499444 1 O pz
+ 23 -0.499444 2 O pz 4 0.490549 1 O py
+ 18 0.490549 2 O py 50 -0.467156 4 C py
+ 6 0.445858 1 O s 20 -0.445858 2 O s
+
+ Vector 36 Occ=0.000000D+00 E= 1.415958D+00 Symmetry=b1
+ MO Center= 1.5D-15, 1.8D-15, -6.9D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.984995 1 O px 21 0.984995 2 O px
+ 35 -0.987078 3 C px 3 -0.686025 1 O px
+ 17 -0.686025 2 O px 49 0.263016 4 C px
+ 31 0.235913 3 C px 55 -0.051481 4 C d 1
+ 13 0.044621 1 O d 1 27 0.044621 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.447654D+00 Symmetry=a1
+ MO Center= -1.1D-15, -3.0D-14, 9.1D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 5.062937 4 C s 34 -4.035991 3 C s
+ 37 -3.109762 3 C pz 51 -1.258398 4 C pz
+ 44 -1.039834 4 C s 9 1.008978 1 O pz
+ 23 1.008978 2 O pz 30 0.877534 3 C s
+ 58 -0.557438 5 H s 60 -0.557438 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.507554D+00 Symmetry=b2
+ MO Center= 2.6D-17, -1.0D-14, 1.3D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.790214 4 C py 36 -1.314027 3 C py
+ 57 0.588041 5 H s 59 -0.588041 6 H s
+ 5 -0.549791 1 O pz 19 0.549791 2 O pz
+ 9 0.530987 1 O pz 23 -0.530987 2 O pz
+ 6 -0.497257 1 O s 20 0.497257 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.742688D+00 Symmetry=b1
+ MO Center= 7.6D-17, 7.3D-14, 2.4D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.600408 3 C d 1 55 -0.475267 4 C d 1
+ 10 0.264860 1 O d -2 24 -0.264860 2 O d -2
+ 35 0.199315 3 C px 45 0.168130 4 C px
+ 7 -0.150327 1 O px 21 -0.150327 2 O px
+ 49 -0.074688 4 C px 31 -0.052309 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.789712D+00 Symmetry=a2
+ MO Center= 9.5D-23, -2.2D-14, -2.4D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.606006 3 C d -2 13 0.281456 1 O d 1
+ 27 -0.281456 2 O d 1 52 0.271741 4 C d -2
+ 10 -0.252351 1 O d -2 24 -0.252351 2 O d -2
+ 7 0.087283 1 O px 21 -0.087283 2 O px
+ 3 0.085022 1 O px 17 -0.085022 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.953388D+00 Symmetry=a1
+ MO Center= 6.1D-18, 5.0D-14, -4.9D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.917052 3 C pz 6 2.421633 1 O s
+ 20 2.421633 2 O s 48 -2.019334 4 C s
+ 51 1.156263 4 C pz 2 -1.111985 1 O s
+ 16 -1.111985 2 O s 8 0.975853 1 O py
+ 22 -0.975853 2 O py 30 -0.420151 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.096200D+00 Symmetry=a2
+ MO Center= -1.6D-22, 7.9D-15, 1.1D+00, r^2= 1.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.951342 4 C d -2 10 0.146009 1 O d -2
+ 24 0.146009 2 O d -2 13 -0.126803 1 O d 1
+ 27 0.126803 2 O d 1 38 -0.090765 3 C d -2
+ 3 -0.065578 1 O px 17 0.065578 2 O px
+ 7 0.054101 1 O px 21 -0.054101 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.184208D+00 Symmetry=b2
+ MO Center= 4.9D-17, 5.0D-13, -4.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.968484 3 C py 6 1.773976 1 O s
+ 20 -1.773976 2 O s 2 -0.523450 1 O s
+ 16 0.523450 2 O s 9 0.462622 1 O pz
+ 23 -0.462622 2 O pz 12 0.455525 1 O d 0
+ 26 -0.455525 2 O d 0 39 -0.450861 3 C d -1
+
+ Vector 44 Occ=0.000000D+00 E= 2.191674D+00 Symmetry=a1
+ MO Center= -3.0D-16, -3.5D-13, -2.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.851527 3 C s 48 -1.551163 4 C s
+ 37 0.951255 3 C pz 6 -0.914024 1 O s
+ 20 -0.914024 2 O s 30 -0.588716 3 C s
+ 51 0.479379 4 C pz 14 -0.445935 1 O d 2
+ 28 -0.445935 2 O d 2 2 0.437946 1 O s
+
+ Vector 45 Occ=0.000000D+00 E= 2.211932D+00 Symmetry=b1
+ MO Center= -4.1D-18, 1.2D-12, -4.4D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.615235 1 O d 1 27 0.615235 2 O d 1
+ 55 0.363194 4 C d 1 10 0.242502 1 O d -2
+ 24 -0.242502 2 O d -2 49 0.146060 4 C px
+ 35 -0.090716 3 C px 45 -0.069872 4 C px
+ 3 0.027940 1 O px 17 0.027940 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.239530D+00 Symmetry=a2
+ MO Center= -4.4D-22, -1.2D-12, -7.2D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.513793 1 O d 1 27 -0.513793 2 O d 1
+ 10 0.487085 1 O d -2 24 0.487085 2 O d -2
+ 7 0.056028 1 O px 21 -0.056028 2 O px
+ 3 -0.048065 1 O px 17 0.048065 2 O px
+
+ Vector 47 Occ=0.000000D+00 E= 2.259712D+00 Symmetry=a1
+ MO Center= -7.0D-17, 6.4D-13, -2.2D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.003797 3 C pz 6 1.478167 1 O s
+ 20 1.478167 2 O s 34 -1.128551 3 C s
+ 48 -0.995916 4 C s 8 0.570246 1 O py
+ 22 -0.570246 2 O py 42 0.556165 3 C d 2
+ 12 -0.399046 1 O d 0 26 -0.399046 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.273077D+00 Symmetry=b2
+ MO Center= 2.3D-17, -7.0D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.490435 3 C py 6 2.928886 1 O s
+ 20 -2.928886 2 O s 50 -1.962151 4 C py
+ 2 -1.019978 1 O s 16 1.019978 2 O s
+ 58 -0.676018 5 H s 60 0.676018 6 H s
+ 8 0.647635 1 O py 22 0.647635 2 O py
+
+ Vector 49 Occ=0.000000D+00 E= 2.425055D+00 Symmetry=b2
+ MO Center= 5.4D-18, -1.9D-14, -4.8D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.019883 3 C py 6 0.528402 1 O s
+ 20 -0.528402 2 O s 14 0.435085 1 O d 2
+ 28 -0.435085 2 O d 2 39 -0.408346 3 C d -1
+ 11 0.384893 1 O d -1 25 0.384893 2 O d -1
+ 4 0.340156 1 O py 18 0.340156 2 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.470215D+00 Symmetry=a1
+ MO Center= -1.7D-18, -7.2D-14, 4.8D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 0.989398 4 C s 56 -0.668759 4 C d 2
+ 44 -0.487186 4 C s 57 -0.346111 5 H s
+ 59 -0.346111 6 H s 12 -0.344181 1 O d 0
+ 26 -0.344181 2 O d 0 42 -0.330761 3 C d 2
+ 54 0.309470 4 C d 0 51 -0.289621 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.524744D+00 Symmetry=b1
+ MO Center= -2.2D-20, -1.6D-14, 1.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.707174 4 C d 1 35 -0.593035 3 C px
+ 10 0.450530 1 O d -2 24 -0.450530 2 O d -2
+ 13 -0.367687 1 O d 1 27 -0.367687 2 O d 1
+ 7 0.338788 1 O px 21 0.338788 2 O px
+ 31 -0.303920 3 C px 49 0.289928 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.552959D+00 Symmetry=b2
+ MO Center= -1.1D-18, 1.4D-16, 6.6D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.891628 3 C py 6 1.408684 1 O s
+ 20 -1.408684 2 O s 50 -1.255634 4 C py
+ 53 -0.753648 4 C d -1 57 -0.641922 5 H s
+ 59 0.641922 6 H s 2 -0.503558 1 O s
+ 16 0.503558 2 O s 9 0.463879 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.660567D+00 Symmetry=a1
+ MO Center= 5.1D-18, -2.5D-14, 7.7D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.680345 4 C d 2 54 0.605054 4 C d 0
+ 51 -0.505073 4 C pz 33 -0.444539 3 C pz
+ 30 -0.421439 3 C s 42 -0.409493 3 C d 2
+ 57 0.398633 5 H s 59 0.398633 6 H s
+ 37 -0.353426 3 C pz 6 -0.270041 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.914223D+00 Symmetry=a1
+ MO Center= 9.8D-17, -6.8D-15, 4.9D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 3.050036 4 C s 34 -2.469640 3 C s
+ 37 -2.010730 3 C pz 51 -1.374915 4 C pz
+ 54 0.860962 4 C d 0 33 -0.614111 3 C pz
+ 42 0.587117 3 C d 2 6 -0.451274 1 O s
+ 20 -0.451274 2 O s 40 -0.419460 3 C d 0
+
+ Vector 55 Occ=0.000000D+00 E= 2.988236D+00 Symmetry=b1
+ MO Center= 4.3D-17, -3.8D-14, -3.7D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.955758 3 C d 1 55 0.557729 4 C d 1
+ 10 -0.527232 1 O d -2 24 0.527232 2 O d -2
+ 7 -0.215812 1 O px 21 -0.215812 2 O px
+ 35 0.160635 3 C px 31 0.116897 3 C px
+ 45 0.112183 4 C px 13 0.073461 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.062160D+00 Symmetry=a2
+ MO Center= 5.2D-24, 1.3D-14, -3.5D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.006499 3 C d -2 10 0.514918 1 O d -2
+ 24 0.514918 2 O d -2 13 -0.438635 1 O d 1
+ 27 0.438635 2 O d 1 7 0.235803 1 O px
+ 21 -0.235803 2 O px 52 -0.153835 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.237433D+00 Symmetry=b2
+ MO Center= 1.9D-19, 4.8D-14, -3.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.339614 1 O s 20 -2.339614 2 O s
+ 36 1.899348 3 C py 32 1.049384 3 C py
+ 2 -0.874785 1 O s 8 0.876936 1 O py
+ 16 0.874785 2 O s 22 0.876936 2 O py
+ 9 0.819782 1 O pz 23 -0.819782 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.319000D+00 Symmetry=a1
+ MO Center= 1.8D-18, -1.7D-13, -5.5D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.391008 3 C s 6 -2.151031 1 O s
+ 20 -2.151031 2 O s 30 1.423537 3 C s
+ 8 -1.131586 1 O py 22 1.131586 2 O py
+ 37 -0.854692 3 C pz 14 0.647294 1 O d 2
+ 28 0.647294 2 O d 2 11 -0.631168 1 O d -1
+
+ Vector 59 Occ=0.000000D+00 E= 3.516161D+00 Symmetry=b2
+ MO Center= -8.5D-20, 1.0D-13, 1.1D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.338788 1 O s 20 -1.338788 2 O s
+ 39 -1.264539 3 C d -1 36 0.933819 3 C py
+ 32 0.870699 3 C py 8 0.689244 1 O py
+ 22 0.689244 2 O py 53 -0.637624 4 C d -1
+ 14 -0.531743 1 O d 2 28 0.531743 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.568913D+00 Symmetry=a1
+ MO Center= 1.5D-18, 1.2D-15, -2.1D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.133561 3 C d 0 42 0.679570 3 C d 2
+ 37 -0.592964 3 C pz 11 0.558229 1 O d -1
+ 25 -0.558229 2 O d -1 54 -0.540171 4 C d 0
+ 33 0.496599 3 C pz 48 0.461340 4 C s
+ 12 0.417962 1 O d 0 26 0.417962 2 O d 0
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11516972
+
+ moments of inertia (a.u.)
+ ------------------
+ 306.739033942811 0.000000000000 0.000000000000
+ 0.000000000000 158.959317479637 0.000000000000
+ 0.000000000000 0.000000000000 147.779716463174
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.703127 0.254541 0.254541 0.194045
+
+ 2 2 0 0 -20.962890 -10.481445 -10.481445 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.563407 -52.759845 -52.759845 76.956283
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.048139 -60.280030 -60.280030 92.511922
+
+
+ Parallel integral file used 12 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.757049 mode=downhill
+ new step= 1.16 predicted energy= -226.757338
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 1
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11156211 -0.70485110
+ 2 o 8.0000 0.00000000 1.11156211 -0.70485110
+ 3 c 6.0000 0.00000000 0.00000000 -0.06313306
+ 4 c 6.0000 0.00000000 0.00000000 1.33241349
+ 5 h 1.0000 0.00000000 -0.92674116 1.88946075
+ 6 h 1.0000 0.00000000 0.92674116 1.88946075
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 105.2726625178
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.2210722218
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10054781 -1.33197545 1.720
+ 2 0.00000000 2.10054781 -1.33197545 1.720
+ 3 0.00000000 0.00000000 -0.11930419 2.000
+ 4 0.00000000 0.00000000 2.51789640 2.000
+ 5 0.00000000 -1.75128685 3.57056308 1.300
+ 6 0.00000000 1.75128685 3.57056308 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 87.626 angstrom**2
+ molecular volume = 68.428 angstrom**3
+ G(cav/disp) = 1.298 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Time after variat. SCF: 6.3
+ Time prior to 1st pass: 6.3
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.74 25744716
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7569453752 -3.32D+02 6.58D-04 1.59D-03 6.7
+ d= 0,ls=0.0,diis 2 -226.7572116077 -2.66D-04 2.41D-04 1.51D-04 7.0
+ d= 0,ls=0.0,diis 3 -226.7572421351 -3.05D-05 9.52D-05 4.49D-05 7.3
+ d= 0,ls=0.0,diis 4 -226.7572486948 -6.56D-06 4.68D-05 2.02D-06 7.6
+ d= 0,ls=0.0,diis 5 -226.7572495773 -8.82D-07 1.84D-05 3.40D-07 7.9
+ d= 0,ls=0.0,diis 6 -226.7572496610 -8.37D-08 8.35D-06 4.85D-08 8.2
+
+
+ Total DFT energy = -226.757249661041
+ One electron energy = -549.333250167821
+ Coulomb energy = 232.548048040618
+ Exchange-Corr. energy = -28.180209430042
+ Nuclear repulsion energy = 105.272662517842
+
+ COSMO energy = 12.935499378361
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 1.9s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757249661041
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040390D+01 Symmetry=b2
+ MO Center= 2.7D-49, 4.5D-17, -7.0D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704195 1 O s 15 -0.704195 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040384D+01 Symmetry=a1
+ MO Center= -1.3D-19, -2.9D-16, -7.0D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704175 1 O s 15 0.704175 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124111D+01 Symmetry=a1
+ MO Center= 3.1D-18, -2.8D-17, -6.3D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996217 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.108882D+01 Symmetry=a1
+ MO Center= -2.9D-19, 1.1D-17, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996064 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.276592D+00 Symmetry=a1
+ MO Center= 2.7D-16, -7.1D-15, -5.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296112 1 O s 20 0.296112 2 O s
+ 2 0.283971 1 O s 16 0.283971 2 O s
+ 30 0.240088 3 C s 1 -0.133336 1 O s
+ 15 -0.133336 2 O s 29 -0.127550 3 C s
+ 33 -0.089962 3 C pz 4 0.080973 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.165394D+00 Symmetry=b2
+ MO Center= -2.9D-19, 7.4D-15, -5.6D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.365766 1 O s 20 -0.365766 2 O s
+ 2 0.326083 1 O s 16 -0.326083 2 O s
+ 32 -0.226216 3 C py 1 -0.153360 1 O s
+ 15 0.153360 2 O s 4 0.048567 1 O py
+ 18 0.048567 2 O py 5 0.043189 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.668807D-01 Symmetry=a1
+ MO Center= -4.5D-33, -2.3D-17, 9.1D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.322725 4 C s 48 0.315707 4 C s
+ 33 0.221276 3 C pz 43 -0.179520 4 C s
+ 30 0.161076 3 C s 6 -0.134675 1 O s
+ 20 -0.134675 2 O s 57 0.114645 5 H s
+ 59 0.114645 6 H s 2 -0.100792 1 O s
+
+ Vector 8 Occ=2.000000D+00 E=-6.258655D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-15, 2.5D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.270068 3 C s 47 -0.222356 4 C pz
+ 6 -0.209663 1 O s 20 -0.209663 2 O s
+ 4 0.201566 1 O py 18 -0.201566 2 O py
+ 48 -0.162370 4 C s 8 0.153637 1 O py
+ 22 -0.153637 2 O py 34 0.154169 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.361981D-01 Symmetry=a1
+ MO Center= -2.9D-32, -4.4D-17, 1.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330040 3 C pz 4 -0.265516 1 O py
+ 18 0.265516 2 O py 47 -0.259379 4 C pz
+ 8 -0.196189 1 O py 22 0.196189 2 O py
+ 51 -0.153994 4 C pz 6 0.117340 1 O s
+ 20 0.117340 2 O s 57 -0.108346 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.349720D-01 Symmetry=b2
+ MO Center= 4.2D-17, 6.6D-15, 7.7D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283245 3 C py 46 0.238342 4 C py
+ 5 -0.225237 1 O pz 19 0.225237 2 O pz
+ 9 -0.173792 1 O pz 23 0.173792 2 O pz
+ 4 -0.170638 1 O py 18 -0.170638 2 O py
+ 50 0.154714 4 C py 6 0.145742 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.880244D-01 Symmetry=b1
+ MO Center= -4.4D-16, 1.2D-14, -3.8D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323073 1 O px 17 0.323073 2 O px
+ 31 0.290430 3 C px 7 0.244642 1 O px
+ 21 0.244642 2 O px 35 0.173942 3 C px
+ 45 0.120590 4 C px 49 0.090859 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.564385D-01 Symmetry=b2
+ MO Center= -9.0D-17, -4.0D-15, 7.9D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311240 4 C py 58 -0.245460 5 H s
+ 60 0.245460 6 H s 32 -0.218682 3 C py
+ 4 0.207001 1 O py 18 0.207001 2 O py
+ 57 -0.200408 5 H s 59 0.200408 6 H s
+ 8 0.164253 1 O py 22 0.164253 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.411654D-01 Symmetry=a1
+ MO Center= -2.3D-16, 8.6D-15, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.385810 1 O pz 19 0.385810 2 O pz
+ 9 0.339357 1 O pz 23 0.339357 2 O pz
+ 48 -0.276499 4 C s 47 0.229974 4 C pz
+ 33 -0.197312 3 C pz 51 0.138878 4 C pz
+ 58 0.114182 5 H s 60 0.114182 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.352522D-01 Symmetry=a2
+ MO Center= 1.6D-16, -1.2D-14, -6.9D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428460 1 O px 17 -0.428460 2 O px
+ 7 0.391965 1 O px 21 -0.391965 2 O px
+ 38 -0.041554 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.210588D-01 Symmetry=b2
+ MO Center= -4.6D-17, -1.0D-14, -5.7D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 -0.317450 1 O pz 19 0.317450 2 O pz
+ 4 0.313165 1 O py 18 0.313165 2 O py
+ 8 0.283950 1 O py 22 0.283950 2 O py
+ 9 -0.261961 1 O pz 23 0.261961 2 O pz
+ 36 0.108893 3 C py 46 -0.083518 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.132660D-01 Symmetry=b1
+ MO Center= 3.6D-16, 6.0D-16, 9.3D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.553835 4 C px 45 0.441480 4 C px
+ 3 -0.191934 1 O px 7 -0.191061 1 O px
+ 17 -0.191934 2 O px 21 -0.191061 2 O px
+ 31 0.108445 3 C px 35 0.040938 3 C px
+ 41 -0.037769 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.358477D-01 Symmetry=a1
+ MO Center= -5.3D-17, -5.1D-14, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.957693 4 C s 58 -1.561594 5 H s
+ 60 -1.561594 6 H s 51 0.959447 4 C pz
+ 37 0.249090 3 C pz 47 0.193267 4 C pz
+ 6 0.171856 1 O s 20 0.171856 2 O s
+ 43 -0.123184 4 C s 44 0.090636 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.574725D-01 Symmetry=b1
+ MO Center= 3.4D-16, 8.0D-16, 1.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.922161 3 C px 49 -0.602878 4 C px
+ 31 0.496806 3 C px 7 -0.408908 1 O px
+ 21 -0.408908 2 O px 3 -0.233130 1 O px
+ 17 -0.233130 2 O px 45 -0.163855 4 C px
+ 55 0.036384 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.798541D-01 Symmetry=b2
+ MO Center= 9.4D-19, 4.8D-14, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.920239 4 C py 58 1.917117 5 H s
+ 60 -1.917117 6 H s 36 -0.573845 3 C py
+ 46 0.328447 4 C py 6 -0.228668 1 O s
+ 20 0.228668 2 O s 5 0.067006 1 O pz
+ 19 -0.067006 2 O pz 32 0.061947 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.413981D-01 Symmetry=a1
+ MO Center= -3.0D-16, -6.3D-15, 9.8D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.605825 3 C s 51 2.392037 4 C pz
+ 48 -2.099743 4 C s 37 0.911730 3 C pz
+ 6 -0.883369 1 O s 20 -0.883369 2 O s
+ 8 -0.509432 1 O py 22 0.509432 2 O py
+ 9 -0.350265 1 O pz 23 -0.350265 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.475244D-01 Symmetry=a1
+ MO Center= -2.4D-16, -3.0D-16, -7.1D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.033944 3 C pz 48 -2.566245 4 C s
+ 51 1.790818 4 C pz 6 1.357532 1 O s
+ 20 1.357532 2 O s 8 0.843960 1 O py
+ 22 -0.843960 2 O py 33 0.279709 3 C pz
+ 30 0.238894 3 C s 34 -0.233573 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.106590D-01 Symmetry=b2
+ MO Center= 2.4D-17, 9.3D-15, 2.1D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.356796 3 C py 6 1.913346 1 O s
+ 20 -1.913346 2 O s 50 -1.378467 4 C py
+ 58 -0.814399 5 H s 60 0.814399 6 H s
+ 9 0.718100 1 O pz 23 -0.718100 2 O pz
+ 8 0.556048 1 O py 22 0.556048 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.511719D-01 Symmetry=b1
+ MO Center= 8.4D-18, 5.6D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.914130 3 C px 31 -0.752748 3 C px
+ 45 -0.723854 4 C px 49 0.462359 4 C px
+ 3 -0.111340 1 O px 17 -0.111340 2 O px
+ 7 -0.105252 1 O px 21 -0.105252 2 O px
+ 55 -0.040850 4 C d 1 10 -0.038765 1 O d -2
+
+ Vector 24 Occ=0.000000D+00 E= 9.241278D-01 Symmetry=a1
+ MO Center= 1.0D-15, 2.8D-14, -2.7D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.690499 3 C pz 48 -1.442246 4 C s
+ 30 0.729831 3 C s 33 -0.624510 3 C pz
+ 6 0.467070 1 O s 20 0.467070 2 O s
+ 47 0.364507 4 C pz 34 -0.225527 3 C s
+ 5 -0.221066 1 O pz 19 -0.221066 2 O pz
+
+ Vector 25 Occ=0.000000D+00 E= 9.374614D-01 Symmetry=a1
+ MO Center= -2.4D-14, 4.4D-16, 1.0D+00, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.438302 3 C pz 34 0.960567 3 C s
+ 51 0.788017 4 C pz 44 -0.742507 4 C s
+ 30 -0.655735 3 C s 33 -0.560104 3 C pz
+ 57 -0.481284 5 H s 59 -0.481284 6 H s
+ 48 0.416362 4 C s 6 0.212106 1 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.379189D-01 Symmetry=b1
+ MO Center= 2.3D-14, 3.6D-16, 8.0D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.220712 3 C px 49 -1.177530 4 C px
+ 45 0.846964 4 C px 31 -0.719786 3 C px
+ 7 -0.129725 1 O px 21 -0.129725 2 O px
+ 3 -0.070148 1 O px 17 -0.070148 2 O px
+ 41 -0.056503 3 C d 1 10 -0.040536 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.792502D-01 Symmetry=b2
+ MO Center= -9.5D-17, -6.5D-17, -3.3D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.034681 3 C py 36 -0.769549 3 C py
+ 50 -0.645488 4 C py 58 -0.457555 5 H s
+ 60 0.457555 6 H s 46 0.232923 4 C py
+ 6 -0.230998 1 O s 20 0.230998 2 O s
+ 8 0.209425 1 O py 22 0.209425 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.977543D-01 Symmetry=a1
+ MO Center= 5.4D-16, -1.8D-14, 3.2D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 0.928229 3 C pz 34 0.880527 3 C s
+ 47 0.782100 4 C pz 30 -0.645775 3 C s
+ 48 -0.641626 4 C s 44 -0.482168 4 C s
+ 33 0.454747 3 C pz 51 -0.242045 4 C pz
+ 8 0.235924 1 O py 22 -0.235924 2 O py
+
+ Vector 29 Occ=0.000000D+00 E= 1.118945D+00 Symmetry=b2
+ MO Center= 7.7D-18, 3.8D-15, 1.2D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.764012 3 C py 50 -2.770875 4 C py
+ 6 1.282083 1 O s 20 -1.282083 2 O s
+ 58 -0.936690 5 H s 60 0.936690 6 H s
+ 9 0.640492 1 O pz 23 -0.640492 2 O pz
+ 46 0.643409 4 C py 8 0.580001 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.231732D+00 Symmetry=b2
+ MO Center= -1.6D-17, -9.7D-16, 9.6D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.235131 4 C py 58 1.482597 5 H s
+ 60 -1.482597 6 H s 46 -0.997793 4 C py
+ 36 -0.823227 3 C py 8 0.433548 1 O py
+ 22 0.433548 2 O py 57 -0.372900 5 H s
+ 59 0.372900 6 H s 32 0.322822 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.245843D+00 Symmetry=a1
+ MO Center= 2.1D-18, 8.8D-15, -6.6D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 1.089350 3 C s 48 -1.038317 4 C s
+ 8 -0.892965 1 O py 22 0.892965 2 O py
+ 4 0.583857 1 O py 18 -0.583857 2 O py
+ 44 0.488834 4 C s 9 -0.387172 1 O pz
+ 23 -0.387172 2 O pz 30 0.380128 3 C s
+
+ Vector 32 Occ=0.000000D+00 E= 1.287870D+00 Symmetry=a1
+ MO Center= 9.6D-17, 6.5D-17, 1.3D+00, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 3.124124 3 C s 51 1.737256 4 C pz
+ 37 1.278648 3 C pz 58 -0.956360 5 H s
+ 60 -0.956360 6 H s 48 -0.823948 4 C s
+ 30 -0.781311 3 C s 47 -0.666260 4 C pz
+ 57 0.649025 5 H s 59 0.649025 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.329081D+00 Symmetry=a1
+ MO Center= 8.2D-17, 3.6D-15, 3.2D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.086742 4 C s 34 -3.009491 3 C s
+ 44 -1.591328 4 C s 37 -0.960472 3 C pz
+ 51 -0.920769 4 C pz 30 0.907262 3 C s
+ 58 -0.600040 5 H s 60 -0.600040 6 H s
+ 9 -0.367601 1 O pz 23 -0.367601 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.332881D+00 Symmetry=a2
+ MO Center= 4.8D-21, -1.5D-14, -7.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.776375 1 O px 21 -0.776375 2 O px
+ 3 -0.693995 1 O px 17 0.693995 2 O px
+ 38 0.070719 3 C d -2 10 -0.046106 1 O d -2
+ 24 -0.046106 2 O d -2 52 -0.044031 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.408923D+00 Symmetry=b2
+ MO Center= 1.5D-17, 4.6D-14, -3.7D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.205699 3 C py 8 -0.665561 1 O py
+ 22 -0.665561 2 O py 9 0.493715 1 O pz
+ 23 -0.493715 2 O pz 4 0.486754 1 O py
+ 18 0.486754 2 O py 6 0.430293 1 O s
+ 20 -0.430293 2 O s 50 -0.400317 4 C py
+
+ Vector 36 Occ=0.000000D+00 E= 1.417613D+00 Symmetry=b1
+ MO Center= 6.6D-17, 1.6D-14, -6.9D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 -0.997235 3 C px 7 0.991809 1 O px
+ 21 0.991809 2 O px 3 -0.686153 1 O px
+ 17 -0.686153 2 O px 49 0.260489 4 C px
+ 31 0.236784 3 C px 55 -0.050369 4 C d 1
+ 13 0.044390 1 O d 1 27 0.044390 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.444832D+00 Symmetry=a1
+ MO Center= 6.0D-18, -3.6D-14, 6.2D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.840381 4 C s 34 -3.815607 3 C s
+ 37 -3.012445 3 C pz 51 -1.150206 4 C pz
+ 9 1.021672 1 O pz 23 1.021672 2 O pz
+ 44 -0.998391 4 C s 30 0.833038 3 C s
+ 58 -0.563030 5 H s 60 -0.563030 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.508802D+00 Symmetry=b2
+ MO Center= -7.7D-18, -2.2D-14, 1.2D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.773128 4 C py 36 -1.319450 3 C py
+ 57 0.587588 5 H s 59 -0.587588 6 H s
+ 5 -0.551541 1 O pz 19 0.551541 2 O pz
+ 9 0.534294 1 O pz 23 -0.534294 2 O pz
+ 6 -0.512147 1 O s 20 0.512147 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.742315D+00 Symmetry=b1
+ MO Center= -1.4D-17, 6.6D-14, 2.3D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.602880 3 C d 1 55 -0.474765 4 C d 1
+ 10 0.262927 1 O d -2 24 -0.262927 2 O d -2
+ 35 0.203902 3 C px 45 0.161947 4 C px
+ 7 -0.150274 1 O px 21 -0.150274 2 O px
+ 49 -0.070289 4 C px 31 -0.056612 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.792499D+00 Symmetry=a2
+ MO Center= -8.8D-22, -1.4D-14, -2.5D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.601999 3 C d -2 13 0.281242 1 O d 1
+ 27 -0.281242 2 O d 1 52 0.266450 4 C d -2
+ 10 -0.255199 1 O d -2 24 -0.255199 2 O d -2
+ 3 0.094001 1 O px 17 -0.094001 2 O px
+ 7 0.081058 1 O px 21 -0.081058 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.957039D+00 Symmetry=a1
+ MO Center= 8.6D-18, -1.7D-15, -5.1D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.908697 3 C pz 6 2.447411 1 O s
+ 20 2.447411 2 O s 48 -1.974696 4 C s
+ 51 1.127265 4 C pz 2 -1.113280 1 O s
+ 16 -1.113280 2 O s 8 0.985902 1 O py
+ 22 -0.985902 2 O py 34 -0.498967 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.098859D+00 Symmetry=a2
+ MO Center= 3.6D-22, 6.5D-15, 1.1D+00, r^2= 1.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.953521 4 C d -2 10 0.145939 1 O d -2
+ 24 0.145939 2 O d -2 13 -0.119446 1 O d 1
+ 27 0.119446 2 O d 1 38 -0.087556 3 C d -2
+ 3 -0.066971 1 O px 17 0.066971 2 O px
+ 7 0.056171 1 O px 21 -0.056171 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.181252D+00 Symmetry=b2
+ MO Center= 4.4D-19, 4.4D-13, -4.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.934775 3 C py 6 1.766575 1 O s
+ 20 -1.766575 2 O s 2 -0.513910 1 O s
+ 16 0.513910 2 O s 12 0.463051 1 O d 0
+ 26 -0.463051 2 O d 0 9 0.457034 1 O pz
+ 23 -0.457034 2 O pz 39 -0.447713 3 C d -1
+
+ Vector 44 Occ=0.000000D+00 E= 2.189211D+00 Symmetry=a1
+ MO Center= 5.2D-17, -3.3D-13, -2.8D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.946142 3 C s 48 -1.468248 4 C s
+ 6 -1.053685 1 O s 20 -1.053685 2 O s
+ 37 0.805249 3 C pz 30 -0.583477 3 C s
+ 2 0.471660 1 O s 16 0.471660 2 O s
+ 51 0.458032 4 C pz 14 -0.439036 1 O d 2
+
+ Vector 45 Occ=0.000000D+00 E= 2.211171D+00 Symmetry=b1
+ MO Center= -2.4D-17, 1.3D-12, -4.2D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.616538 1 O d 1 27 0.616538 2 O d 1
+ 55 0.374458 4 C d 1 10 0.230717 1 O d -2
+ 24 -0.230717 2 O d -2 49 0.149489 4 C px
+ 35 -0.096336 3 C px 45 -0.071858 4 C px
+ 3 0.027914 1 O px 17 0.027914 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.236640D+00 Symmetry=a2
+ MO Center= 1.0D-21, -1.3D-12, -7.2D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.518171 1 O d 1 27 -0.518171 2 O d 1
+ 10 0.482335 1 O d -2 24 0.482335 2 O d -2
+ 7 0.055814 1 O px 21 -0.055814 2 O px
+ 3 -0.048081 1 O px 17 0.048081 2 O px
+ 52 -0.026774 4 C d -2
+
+ Vector 47 Occ=0.000000D+00 E= 2.264482D+00 Symmetry=a1
+ MO Center= 9.1D-17, 3.9D-13, -1.8D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.925232 3 C pz 6 1.354767 1 O s
+ 20 1.354767 2 O s 34 -1.003492 3 C s
+ 48 -0.962270 4 C s 8 0.526027 1 O py
+ 22 -0.526027 2 O py 42 0.528096 3 C d 2
+ 12 -0.400023 1 O d 0 26 -0.400023 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.279994D+00 Symmetry=b2
+ MO Center= -3.9D-18, -3.7D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.564757 3 C py 6 3.015720 1 O s
+ 20 -3.015720 2 O s 50 -1.947736 4 C py
+ 2 -1.040188 1 O s 16 1.040188 2 O s
+ 8 0.666138 1 O py 22 0.666138 2 O py
+ 58 -0.669187 5 H s 60 0.669187 6 H s
+
+ Vector 49 Occ=0.000000D+00 E= 2.420327D+00 Symmetry=b2
+ MO Center= 1.0D-17, -2.5D-14, -5.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.144394 3 C py 6 0.637927 1 O s
+ 20 -0.637927 2 O s 14 0.441494 1 O d 2
+ 28 -0.441494 2 O d 2 39 -0.400613 3 C d -1
+ 11 0.393047 1 O d -1 25 0.393047 2 O d -1
+ 50 -0.391561 4 C py 4 0.340288 1 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.475507D+00 Symmetry=a1
+ MO Center= -1.5D-18, -6.6D-14, 4.9D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.027372 4 C s 56 -0.673553 4 C d 2
+ 44 -0.487040 4 C s 57 -0.348197 5 H s
+ 59 -0.348197 6 H s 12 -0.338882 1 O d 0
+ 26 -0.338882 2 O d 0 42 -0.331542 3 C d 2
+ 54 0.315257 4 C d 0 51 -0.304085 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.527953D+00 Symmetry=b1
+ MO Center= 2.6D-20, -1.8D-14, 1.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.706413 4 C d 1 35 -0.591901 3 C px
+ 10 0.451902 1 O d -2 24 -0.451902 2 O d -2
+ 13 -0.365206 1 O d 1 27 -0.365206 2 O d 1
+ 7 0.342287 1 O px 21 0.342287 2 O px
+ 31 -0.309418 3 C px 49 0.285443 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.560681D+00 Symmetry=b2
+ MO Center= 7.7D-19, -5.2D-16, 7.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.834667 3 C py 6 1.382535 1 O s
+ 20 -1.382535 2 O s 50 -1.207723 4 C py
+ 53 -0.775955 4 C d -1 57 -0.644307 5 H s
+ 59 0.644307 6 H s 2 -0.501966 1 O s
+ 16 0.501966 2 O s 9 0.444213 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.659627D+00 Symmetry=a1
+ MO Center= 5.6D-18, -2.6D-14, 7.5D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.675506 4 C d 2 54 0.600765 4 C d 0
+ 51 -0.527539 4 C pz 33 -0.452807 3 C pz
+ 37 -0.418250 3 C pz 42 -0.412646 3 C d 2
+ 57 0.392007 5 H s 59 0.392007 6 H s
+ 30 -0.386238 3 C s 6 -0.281301 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.918116D+00 Symmetry=a1
+ MO Center= -1.1D-17, -3.5D-15, 4.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.972413 4 C s 34 -2.455089 3 C s
+ 37 -1.954656 3 C pz 51 -1.349649 4 C pz
+ 54 0.863538 4 C d 0 42 0.605006 3 C d 2
+ 33 -0.592589 3 C pz 40 -0.440140 3 C d 0
+ 47 -0.415134 4 C pz 6 -0.410686 1 O s
+
+ Vector 55 Occ=0.000000D+00 E= 2.983751D+00 Symmetry=b1
+ MO Center= -8.1D-18, -3.8D-14, -5.5D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.950865 3 C d 1 55 0.545450 4 C d 1
+ 10 -0.536788 1 O d -2 24 0.536788 2 O d -2
+ 7 -0.222099 1 O px 21 -0.222099 2 O px
+ 35 0.168741 3 C px 31 0.132170 3 C px
+ 45 0.106632 4 C px 13 0.065254 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.079713D+00 Symmetry=a2
+ MO Center= 2.7D-23, 1.6D-14, -3.5D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.020338 3 C d -2 10 0.524748 1 O d -2
+ 24 0.524748 2 O d -2 13 -0.437820 1 O d 1
+ 27 0.437820 2 O d 1 7 0.239120 1 O px
+ 21 -0.239120 2 O px 52 -0.147768 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.253879D+00 Symmetry=b2
+ MO Center= -1.7D-20, 2.7D-14, -3.3D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.391920 1 O s 20 -2.391920 2 O s
+ 36 1.917562 3 C py 32 1.084319 3 C py
+ 8 0.902386 1 O py 22 0.902386 2 O py
+ 2 -0.880639 1 O s 16 0.880639 2 O s
+ 9 0.822993 1 O pz 23 -0.822993 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.326399D+00 Symmetry=a1
+ MO Center= -2.8D-18, -1.4D-13, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 -2.352796 3 C s 6 2.188043 1 O s
+ 20 2.188043 2 O s 30 -1.489055 3 C s
+ 8 1.158851 1 O py 22 -1.158851 2 O py
+ 37 0.893242 3 C pz 14 -0.666019 1 O d 2
+ 28 -0.666019 2 O d 2 2 -0.631449 1 O s
+
+ Vector 59 Occ=0.000000D+00 E= 3.517303D+00 Symmetry=b2
+ MO Center= 3.5D-21, 9.4D-14, 1.6D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.284396 1 O s 20 -1.284396 2 O s
+ 39 -1.263301 3 C d -1 32 0.879693 3 C py
+ 36 0.869032 3 C py 8 0.675186 1 O py
+ 22 0.675186 2 O py 53 -0.637788 4 C d -1
+ 14 -0.534286 1 O d 2 28 0.534286 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.581592D+00 Symmetry=a1
+ MO Center= 5.6D-19, 1.4D-15, -2.3D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.130161 3 C d 0 42 0.710191 3 C d 2
+ 37 -0.605474 3 C pz 11 0.580569 1 O d -1
+ 25 -0.580569 2 O d -1 54 -0.522593 4 C d 0
+ 33 0.477887 3 C pz 48 0.468566 4 C s
+ 9 0.425257 1 O pz 23 0.425257 2 O pz
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11429168
+
+ moments of inertia (a.u.)
+ ------------------
+ 305.273832266400 0.000000000000 0.000000000000
+ 0.000000000000 157.943103899186 0.000000000000
+ 0.000000000000 0.000000000000 147.330728367214
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 0 1 0.599232 0.189080 0.189080 0.221072
+
+ 2 2 0 0 -20.983064 -10.491532 -10.491532 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.495362 -52.613095 -52.613095 76.730829
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.138981 -60.073787 -60.073787 92.008594
+
+
+ Parallel integral file used 13 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ new potential
+
+
+
+ charge = -2.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.100548 -1.331975 0.000000 0.004321 0.005750
+ 2 o 0.000000 2.100548 -1.331975 0.000000 -0.004321 0.005750
+ 3 c 0.000000 0.000000 -0.119304 0.000000 0.000000 0.003608
+ 4 c 0.000000 0.000000 2.517896 0.000000 0.000000 -0.012764
+ 5 h 0.000000 -1.751287 3.570563 0.000000 -0.000035 -0.001172
+ 6 h 0.000000 1.751287 3.570563 0.000000 0.000035 -0.001172
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.29 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.29 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 1 -226.75724966 -1.5D-02 0.01511 0.00466 0.04482 0.15036 8.8
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28350 -0.00662
+ 2 Stretch 2 3 1.28350 -0.00662
+ 3 Stretch 3 4 1.39555 -0.01511
+ 4 Stretch 4 5 1.08127 -0.00057
+ 5 Stretch 4 6 1.08127 -0.00057
+ 6 Bend 1 3 2 120.00330 0.00241
+ 7 Bend 1 3 4 119.99835 -0.00121
+ 8 Bend 2 3 4 119.99835 -0.00121
+ 9 Bend 3 4 5 121.00931 -0.00037
+ 10 Bend 3 4 6 121.00931 -0.00037
+ 11 Bend 5 4 6 117.98138 0.00074
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10200155 -1.36371244 1.720
+ 2 0.00000000 2.10200155 -1.36371244 1.720
+ 3 0.00000000 0.00000000 -0.13039328 2.000
+ 4 0.00000000 0.00000000 2.53745503 2.000
+ 5 0.00000000 -1.74885341 3.59806530 1.300
+ 6 0.00000000 1.74885341 3.59806530 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.178 angstrom**2
+ molecular volume = 68.531 angstrom**3
+ G(cav/disp) = 1.301 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Time after variat. SCF: 8.9
+ Time prior to 1st pass: 8.9
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.75 25745572
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7573854486 -3.31D+02 5.35D-04 8.97D-04 9.3
+ d= 0,ls=0.0,diis 2 -226.7575205674 -1.35D-04 1.74D-04 6.19D-05 9.6
+ d= 0,ls=0.0,diis 3 -226.7575332081 -1.26D-05 4.82D-05 8.78D-06 9.9
+ d= 0,ls=0.0,diis 4 -226.7575346499 -1.44D-06 1.64D-05 5.68D-07 10.3
+ d= 0,ls=0.0,diis 5 -226.7575347783 -1.28D-07 5.14D-06 8.90D-08 10.6
+
+
+ Total DFT energy = -226.757534778260
+ One electron energy = -547.957257965348
+ Coulomb energy = 231.832810245438
+ Exchange-Corr. energy = -28.159059990158
+ Nuclear repulsion energy = 104.602802086952
+
+ COSMO energy = 12.923170844856
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 1.7s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757534778260
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040589D+01 Symmetry=b2
+ MO Center= 1.5D-49, -1.4D-16, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704197 1 O s 15 -0.704197 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040583D+01 Symmetry=a1
+ MO Center= 4.5D-19, -2.2D-16, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704178 1 O s 15 0.704178 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124625D+01 Symmetry=a1
+ MO Center= -1.3D-18, 1.6D-17, -6.9D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996231 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.109272D+01 Symmetry=a1
+ MO Center= -8.2D-19, -5.1D-18, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996077 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.274190D+00 Symmetry=a1
+ MO Center= -8.0D-17, 4.3D-15, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297859 1 O s 20 0.297859 2 O s
+ 2 0.284751 1 O s 16 0.284751 2 O s
+ 30 0.238385 3 C s 1 -0.133613 1 O s
+ 15 -0.133613 2 O s 29 -0.126182 3 C s
+ 33 -0.091202 3 C pz 4 0.080053 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.163249D+00 Symmetry=b2
+ MO Center= -3.9D-20, -5.1D-15, -5.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367484 1 O s 20 -0.367484 2 O s
+ 2 0.326752 1 O s 16 -0.326752 2 O s
+ 32 -0.223151 3 C py 1 -0.153542 1 O s
+ 15 0.153542 2 O s 4 0.047129 1 O py
+ 18 0.047129 2 O py 5 0.042691 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.643549D-01 Symmetry=a1
+ MO Center= 2.8D-16, 1.1D-15, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323174 4 C s 48 0.317909 4 C s
+ 33 0.215908 3 C pz 43 -0.179394 4 C s
+ 30 0.161242 3 C s 6 -0.132867 1 O s
+ 20 -0.132867 2 O s 57 0.116058 5 H s
+ 59 0.116058 6 H s 34 0.100596 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.271579D-01 Symmetry=a1
+ MO Center= -6.3D-16, -1.7D-15, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272565 3 C s 47 -0.220866 4 C pz
+ 6 -0.210501 1 O s 20 -0.210501 2 O s
+ 4 0.199820 1 O py 18 -0.199820 2 O py
+ 48 -0.161517 4 C s 34 0.158791 3 C s
+ 8 0.152110 1 O py 22 -0.152110 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.355964D-01 Symmetry=a1
+ MO Center= -4.6D-16, 1.1D-13, 1.6D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330703 3 C pz 4 -0.266522 1 O py
+ 18 0.266522 2 O py 47 -0.257869 4 C pz
+ 8 -0.197390 1 O py 22 0.197390 2 O py
+ 51 -0.152902 4 C pz 6 0.115805 1 O s
+ 20 0.115805 2 O s 57 -0.107178 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.332550D-01 Symmetry=b2
+ MO Center= 2.6D-17, -1.1D-13, 8.2D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283795 3 C py 46 0.238926 4 C py
+ 5 -0.225570 1 O pz 19 0.225570 2 O pz
+ 9 -0.174004 1 O pz 23 0.174004 2 O pz
+ 4 -0.168852 1 O py 18 -0.168852 2 O py
+ 50 0.154358 4 C py 6 0.145426 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.861095D-01 Symmetry=b1
+ MO Center= 3.9D-16, 1.0D-14, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324186 1 O px 17 0.324186 2 O px
+ 31 0.288851 3 C px 7 0.246149 1 O px
+ 21 0.246149 2 O px 35 0.175502 3 C px
+ 45 0.117945 4 C px 49 0.089665 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.567346D-01 Symmetry=b2
+ MO Center= -1.3D-16, 4.0D-15, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311899 4 C py 58 -0.243998 5 H s
+ 60 0.243998 6 H s 32 -0.219085 3 C py
+ 4 0.203120 1 O py 18 0.203120 2 O py
+ 57 -0.200376 5 H s 59 0.200376 6 H s
+ 8 0.161080 1 O py 22 0.161080 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.424942D-01 Symmetry=a1
+ MO Center= 1.4D-16, 1.6D-15, -3.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384544 1 O pz 19 0.384544 2 O pz
+ 9 0.339019 1 O pz 23 0.339019 2 O pz
+ 48 -0.269296 4 C s 47 0.229945 4 C pz
+ 33 -0.196866 3 C pz 51 0.138440 4 C pz
+ 58 0.113119 5 H s 60 0.113119 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.352382D-01 Symmetry=a2
+ MO Center= 8.3D-17, -5.9D-15, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428548 1 O px 17 -0.428548 2 O px
+ 7 0.392077 1 O px 21 -0.392077 2 O px
+ 38 -0.041181 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.215813D-01 Symmetry=b2
+ MO Center= 8.4D-17, -7.0D-15, -6.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.317777 1 O py 18 0.317777 2 O py
+ 5 -0.314041 1 O pz 19 0.314041 2 O pz
+ 8 0.287797 1 O py 22 0.287797 2 O py
+ 9 -0.258530 1 O pz 23 0.258530 2 O pz
+ 36 0.108227 3 C py 46 -0.079561 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.139785D-01 Symmetry=b1
+ MO Center= -5.9D-16, -5.7D-15, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554486 4 C px 45 0.441795 4 C px
+ 3 -0.189166 1 O px 7 -0.188691 1 O px
+ 17 -0.189166 2 O px 21 -0.188691 2 O px
+ 31 0.107930 3 C px 35 0.044397 3 C px
+ 41 -0.037282 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.343968D-01 Symmetry=a1
+ MO Center= 2.2D-16, -3.8D-15, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969136 4 C s 58 -1.559764 5 H s
+ 60 -1.559764 6 H s 51 0.951949 4 C pz
+ 37 0.237754 3 C pz 47 0.189774 4 C pz
+ 6 0.165287 1 O s 20 0.165287 2 O s
+ 43 -0.124166 4 C s 44 0.093245 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.517046D-01 Symmetry=b1
+ MO Center= -8.5D-18, 7.5D-16, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.907522 3 C px 49 -0.587067 4 C px
+ 31 0.497054 3 C px 7 -0.404449 1 O px
+ 21 -0.404449 2 O px 3 -0.233320 1 O px
+ 17 -0.233320 2 O px 45 -0.167572 4 C px
+ 55 0.036097 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.792408D-01 Symmetry=b2
+ MO Center= -7.5D-18, 3.3D-15, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.897080 5 H s 60 -1.897080 6 H s
+ 50 1.884843 4 C py 36 -0.529101 3 C py
+ 46 0.328024 4 C py 6 -0.207319 1 O s
+ 20 0.207319 2 O s 5 0.068655 1 O pz
+ 19 -0.068655 2 O pz 32 0.064761 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.368485D-01 Symmetry=a1
+ MO Center= -4.1D-17, -7.3D-15, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.444633 3 C s 51 2.294146 4 C pz
+ 48 -1.920833 4 C s 6 -0.887344 1 O s
+ 20 -0.887344 2 O s 37 0.805778 3 C pz
+ 8 -0.514928 1 O py 22 0.514928 2 O py
+ 9 -0.350917 1 O pz 23 -0.350917 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.491365D-01 Symmetry=a1
+ MO Center= 3.9D-17, 1.9D-14, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.042356 3 C pz 48 -2.524998 4 C s
+ 51 1.825376 4 C pz 6 1.344176 1 O s
+ 20 1.344176 2 O s 8 0.838908 1 O py
+ 22 -0.838908 2 O py 33 0.286742 3 C pz
+ 30 0.244924 3 C s 34 -0.212657 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.059941D-01 Symmetry=b2
+ MO Center= -2.6D-17, -1.2D-14, 2.3D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.240579 3 C py 6 1.841330 1 O s
+ 20 -1.841330 2 O s 50 -1.330478 4 C py
+ 58 -0.818843 5 H s 60 0.818843 6 H s
+ 9 0.709589 1 O pz 23 -0.709589 2 O pz
+ 8 0.540060 1 O py 22 0.540060 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519665D-01 Symmetry=b1
+ MO Center= -2.3D-16, 3.6D-16, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.907467 3 C px 31 -0.758034 3 C px
+ 45 -0.725016 4 C px 49 0.465796 4 C px
+ 3 -0.109471 1 O px 17 -0.109471 2 O px
+ 7 -0.102102 1 O px 21 -0.102102 2 O px
+ 55 -0.039202 4 C d 1 10 -0.038779 1 O d -2
+
+ Vector 24 Occ=0.000000D+00 E= 9.202742D-01 Symmetry=a1
+ MO Center= 9.4D-16, 2.8D-14, 5.8D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.371669 4 C s 37 1.290139 3 C pz
+ 30 0.871150 3 C s 34 -0.620004 3 C s
+ 33 -0.481966 3 C pz 6 0.444692 1 O s
+ 20 0.444692 2 O s 51 -0.435530 4 C pz
+ 47 0.395468 4 C pz 57 0.311611 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.352502D-01 Symmetry=a1
+ MO Center= -2.9D-14, -3.7D-15, 7.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.683374 3 C pz 34 0.822403 3 C s
+ 51 0.789412 4 C pz 33 -0.723876 3 C pz
+ 44 -0.657252 4 C s 57 -0.434891 5 H s
+ 59 -0.434891 6 H s 30 -0.418107 3 C s
+ 6 0.298330 1 O s 20 0.298330 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366177D-01 Symmetry=b1
+ MO Center= 2.8D-14, 1.1D-17, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.213558 3 C px 49 -1.172342 4 C px
+ 45 0.847008 4 C px 31 -0.717780 3 C px
+ 7 -0.130449 1 O px 21 -0.130449 2 O px
+ 3 -0.071510 1 O px 17 -0.071510 2 O px
+ 41 -0.055024 3 C d 1 10 -0.039438 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.719237D-01 Symmetry=b2
+ MO Center= -6.8D-17, 8.5D-15, -4.2D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.036900 3 C py 36 -0.762304 3 C py
+ 50 -0.631674 4 C py 58 -0.431080 5 H s
+ 60 0.431080 6 H s 6 -0.225934 1 O s
+ 20 0.225934 2 O s 46 0.224367 4 C py
+ 8 0.203480 1 O py 22 0.203480 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.876862D-01 Symmetry=a1
+ MO Center= 1.0D-16, -2.2D-14, 3.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 0.969863 3 C pz 47 0.780125 4 C pz
+ 34 0.759379 3 C s 30 -0.674374 3 C s
+ 44 -0.563655 4 C s 48 -0.437996 4 C s
+ 33 0.396291 3 C pz 8 0.253602 1 O py
+ 22 -0.253602 2 O py 51 -0.251771 4 C pz
+
+ Vector 29 Occ=0.000000D+00 E= 1.116996D+00 Symmetry=b2
+ MO Center= 1.2D-18, 5.1D-16, 1.2D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 -2.779462 4 C py 36 2.756364 3 C py
+ 6 1.267666 1 O s 20 -1.267666 2 O s
+ 58 -0.957171 5 H s 60 0.957171 6 H s
+ 46 0.662081 4 C py 9 0.645675 1 O pz
+ 23 -0.645675 2 O pz 8 0.575039 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.231695D+00 Symmetry=b2
+ MO Center= 7.2D-18, -8.1D-16, 9.8D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.148956 4 C py 58 1.458734 5 H s
+ 60 -1.458734 6 H s 46 -0.989543 4 C py
+ 36 -0.748809 3 C py 8 0.430420 1 O py
+ 22 0.430420 2 O py 57 -0.390203 5 H s
+ 59 0.390203 6 H s 32 0.303079 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.247699D+00 Symmetry=a1
+ MO Center= -8.0D-17, 9.8D-15, -6.7D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 1.136999 3 C s 48 -1.103522 4 C s
+ 8 -0.888707 1 O py 22 0.888707 2 O py
+ 4 0.588669 1 O py 18 -0.588669 2 O py
+ 44 0.509497 4 C s 9 -0.379286 1 O pz
+ 23 -0.379286 2 O pz 30 0.349070 3 C s
+
+ Vector 32 Occ=0.000000D+00 E= 1.285026D+00 Symmetry=a1
+ MO Center= 2.9D-16, 7.1D-16, 1.3D+00, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 3.143792 3 C s 51 1.745589 4 C pz
+ 37 1.315423 3 C pz 58 -0.935582 5 H s
+ 60 -0.935582 6 H s 48 -0.919504 4 C s
+ 30 -0.819118 3 C s 47 -0.651785 4 C pz
+ 57 0.651159 5 H s 59 0.651159 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.326759D+00 Symmetry=a1
+ MO Center= 1.7D-16, 2.4D-15, 3.5D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 3.988516 4 C s 34 -2.791725 3 C s
+ 44 -1.598585 4 C s 37 -0.909158 3 C pz
+ 30 0.876703 3 C s 51 -0.819338 4 C pz
+ 58 -0.638694 5 H s 60 -0.638694 6 H s
+ 9 -0.371859 1 O pz 23 -0.371859 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.332966D+00 Symmetry=a2
+ MO Center= -2.9D-21, 2.7D-14, -7.3D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.775527 1 O px 21 -0.775527 2 O px
+ 3 -0.694777 1 O px 17 0.694777 2 O px
+ 38 0.066091 3 C d -2 10 -0.045970 1 O d -2
+ 24 -0.045970 2 O d -2 52 -0.041943 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.408639D+00 Symmetry=b2
+ MO Center= 2.3D-18, 2.9D-14, -3.3D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.271590 3 C py 8 -0.667692 1 O py
+ 22 -0.667692 2 O py 50 -0.498523 4 C py
+ 4 0.488124 1 O py 18 0.488124 2 O py
+ 9 0.467279 1 O pz 23 -0.467279 2 O pz
+ 6 0.450428 1 O s 20 -0.450428 2 O s
+
+ Vector 36 Occ=0.000000D+00 E= 1.413917D+00 Symmetry=b1
+ MO Center= 3.5D-15, -2.7D-14, -7.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.984059 1 O px 21 0.984059 2 O px
+ 35 -0.979026 3 C px 3 -0.686116 1 O px
+ 17 -0.686116 2 O px 49 0.256093 4 C px
+ 31 0.233795 3 C px 55 -0.055551 4 C d 1
+ 13 0.044841 1 O d 1 27 0.044841 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.443625D+00 Symmetry=a1
+ MO Center= -3.8D-15, -2.6D-14, 3.7D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.744295 4 C s 34 -3.719508 3 C s
+ 37 -3.004885 3 C pz 51 -1.140837 4 C pz
+ 9 1.015997 1 O pz 23 1.015997 2 O pz
+ 44 -0.989803 4 C s 30 0.837862 3 C s
+ 58 -0.545661 5 H s 60 -0.545661 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.497054D+00 Symmetry=b2
+ MO Center= -5.5D-18, -1.1D-14, 4.8D-02, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.699560 4 C py 36 -1.201758 3 C py
+ 5 -0.565538 1 O pz 19 0.565538 2 O pz
+ 9 0.562065 1 O pz 23 -0.562065 2 O pz
+ 57 0.556409 5 H s 59 -0.556409 6 H s
+ 6 -0.461301 1 O s 20 0.461301 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.739903D+00 Symmetry=b1
+ MO Center= 1.7D-18, 6.8D-14, 2.2D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.605997 3 C d 1 55 -0.475439 4 C d 1
+ 10 0.264072 1 O d -2 24 -0.264072 2 O d -2
+ 35 0.215792 3 C px 7 -0.159924 1 O px
+ 21 -0.159924 2 O px 45 0.154578 4 C px
+ 49 -0.069139 4 C px 31 -0.065138 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.791635D+00 Symmetry=a2
+ MO Center= 3.6D-23, -1.4D-14, -2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.606115 3 C d -2 13 0.283826 1 O d 1
+ 27 -0.283826 2 O d 1 10 -0.255800 1 O d -2
+ 24 -0.255800 2 O d -2 52 0.254722 4 C d -2
+ 3 0.090671 1 O px 17 -0.090671 2 O px
+ 7 0.082726 1 O px 21 -0.082726 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.949830D+00 Symmetry=a1
+ MO Center= 2.6D-17, 2.0D-14, -5.2D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.883187 3 C pz 6 2.430688 1 O s
+ 20 2.430688 2 O s 48 -1.911014 4 C s
+ 2 -1.107965 1 O s 16 -1.107965 2 O s
+ 51 1.106146 4 C pz 8 0.978536 1 O py
+ 22 -0.978536 2 O py 34 -0.540661 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.095893D+00 Symmetry=a2
+ MO Center= 4.5D-24, 7.8D-15, 1.2D+00, r^2= 1.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.957455 4 C d -2 10 0.136843 1 O d -2
+ 24 0.136843 2 O d -2 13 -0.118652 1 O d 1
+ 27 0.118652 2 O d 1 38 -0.082609 3 C d -2
+ 3 -0.062632 1 O px 17 0.062632 2 O px
+ 7 0.052491 1 O px 21 -0.052491 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.177125D+00 Symmetry=a1
+ MO Center= 3.2D-17, 5.8D-13, -2.3D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.719542 3 C s 48 -1.432025 4 C s
+ 6 -0.921865 1 O s 20 -0.921865 2 O s
+ 37 0.913437 3 C pz 30 -0.580620 3 C s
+ 2 0.454116 1 O s 16 0.454116 2 O s
+ 14 -0.426175 1 O d 2 28 -0.426175 2 O d 2
+
+ Vector 44 Occ=0.000000D+00 E= 2.183428D+00 Symmetry=b2
+ MO Center= 1.2D-17, -4.3D-13, -4.9D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.818688 3 C py 6 1.649081 1 O s
+ 20 -1.649081 2 O s 2 -0.474579 1 O s
+ 16 0.474579 2 O s 12 0.472062 1 O d 0
+ 26 -0.472062 2 O d 0 39 -0.444023 3 C d -1
+ 9 0.432500 1 O pz 23 -0.432500 2 O pz
+
+ Vector 45 Occ=0.000000D+00 E= 2.208203D+00 Symmetry=b1
+ MO Center= -2.5D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.612100 1 O d 1 27 0.612100 2 O d 1
+ 55 0.374695 4 C d 1 10 0.241306 1 O d -2
+ 24 -0.241306 2 O d -2 49 0.145171 4 C px
+ 35 -0.096366 3 C px 45 -0.069321 4 C px
+ 3 0.026355 1 O px 17 0.026355 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2
+ MO Center= -1.4D-22, -1.2D-12, -7.4D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.514556 1 O d 1 27 -0.514556 2 O d 1
+ 10 0.486319 1 O d -2 24 0.486319 2 O d -2
+ 7 0.056376 1 O px 21 -0.056376 2 O px
+ 3 -0.048443 1 O px 17 0.048443 2 O px
+
+ Vector 47 Occ=0.000000D+00 E= 2.259429D+00 Symmetry=a1
+ MO Center= 1.1D-16, 6.2D-13, -2.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.860686 3 C pz 6 1.467023 1 O s
+ 20 1.467023 2 O s 34 -1.302631 3 C s
+ 48 -0.808819 4 C s 8 0.563756 1 O py
+ 22 -0.563756 2 O py 42 0.543567 3 C d 2
+ 12 -0.419875 1 O d 0 26 -0.419875 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.269993D+00 Symmetry=b2
+ MO Center= 1.0D-17, -6.8D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.537187 3 C py 6 3.010524 1 O s
+ 20 -3.010524 2 O s 50 -1.912134 4 C py
+ 2 -1.049456 1 O s 16 1.049456 2 O s
+ 8 0.663382 1 O py 22 0.663382 2 O py
+ 9 0.656365 1 O pz 23 -0.656365 2 O pz
+
+ Vector 49 Occ=0.000000D+00 E= 2.422727D+00 Symmetry=b2
+ MO Center= 8.1D-18, 4.7D-15, -5.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.070190 3 C py 6 0.575987 1 O s
+ 20 -0.575987 2 O s 14 0.435096 1 O d 2
+ 28 -0.435096 2 O d 2 39 -0.413755 3 C d -1
+ 11 0.385512 1 O d -1 25 0.385512 2 O d -1
+ 50 -0.345780 4 C py 4 0.342026 1 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.463666D+00 Symmetry=a1
+ MO Center= 2.1D-17, -8.4D-14, 5.0D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.068460 4 C s 56 -0.679627 4 C d 2
+ 44 -0.466000 4 C s 57 -0.351538 5 H s
+ 59 -0.351538 6 H s 42 -0.348874 3 C d 2
+ 12 -0.319686 1 O d 0 26 -0.319686 2 O d 0
+ 54 0.309835 4 C d 0 51 -0.294769 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.515661D+00 Symmetry=b1
+ MO Center= -5.4D-21, -1.5D-14, 1.5D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.711021 4 C d 1 35 -0.584062 3 C px
+ 10 0.436080 1 O d -2 24 -0.436080 2 O d -2
+ 13 -0.371843 1 O d 1 27 -0.371843 2 O d 1
+ 7 0.335308 1 O px 21 0.335308 2 O px
+ 31 -0.292895 3 C px 49 0.282516 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.549908D+00 Symmetry=b2
+ MO Center= 7.3D-18, 5.1D-15, 6.7D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.813238 3 C py 6 1.362179 1 O s
+ 20 -1.362179 2 O s 50 -1.199058 4 C py
+ 53 -0.762499 4 C d -1 57 -0.639733 5 H s
+ 59 0.639733 6 H s 2 -0.491975 1 O s
+ 16 0.491975 2 O s 9 0.450888 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.640813D+00 Symmetry=a1
+ MO Center= 2.0D-18, -3.1D-14, 7.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.684722 4 C d 2 54 0.594046 4 C d 0
+ 51 -0.554749 4 C pz 37 -0.455106 3 C pz
+ 33 -0.432441 3 C pz 42 -0.404718 3 C d 2
+ 57 0.393287 5 H s 59 0.393287 6 H s
+ 30 -0.368565 3 C s 6 -0.279943 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.904684D+00 Symmetry=a1
+ MO Center= -2.9D-18, -7.1D-15, 4.8D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.936147 4 C s 34 -2.406892 3 C s
+ 37 -1.963181 3 C pz 51 -1.343430 4 C pz
+ 54 0.856380 4 C d 0 42 0.596397 3 C d 2
+ 33 -0.565566 3 C pz 40 -0.429607 3 C d 0
+ 6 -0.417958 1 O s 20 -0.417958 2 O s
+
+ Vector 55 Occ=0.000000D+00 E= 2.971630D+00 Symmetry=b1
+ MO Center= 1.4D-17, -2.3D-14, -8.0D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.941232 3 C d 1 10 -0.541547 1 O d -2
+ 24 0.541547 2 O d -2 55 0.526979 4 C d 1
+ 7 -0.225841 1 O px 21 -0.225841 2 O px
+ 35 0.178744 3 C px 31 0.137464 3 C px
+ 45 0.098429 4 C px 13 0.076725 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.064357D+00 Symmetry=a2
+ MO Center= 3.5D-24, -2.6D-15, -3.6D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.010633 3 C d -2 10 0.518786 1 O d -2
+ 24 0.518786 2 O d -2 13 -0.439333 1 O d 1
+ 27 0.439333 2 O d 1 7 0.237541 1 O px
+ 21 -0.237541 2 O px 52 -0.142629 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.235442D+00 Symmetry=b2
+ MO Center= 3.7D-20, 2.6D-14, -2.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.306711 1 O s 20 -2.306711 2 O s
+ 36 1.861187 3 C py 32 1.023327 3 C py
+ 2 -0.870289 1 O s 16 0.870289 2 O s
+ 8 0.861137 1 O py 22 0.861137 2 O py
+ 9 0.811022 1 O pz 23 -0.811022 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.316408D+00 Symmetry=a1
+ MO Center= 5.9D-19, -1.4D-13, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 -2.365258 3 C s 6 2.163083 1 O s
+ 20 2.163083 2 O s 30 -1.425766 3 C s
+ 8 1.142558 1 O py 22 -1.142558 2 O py
+ 37 0.888656 3 C pz 14 -0.656577 1 O d 2
+ 28 -0.656577 2 O d 2 2 -0.630528 1 O s
+
+ Vector 59 Occ=0.000000D+00 E= 3.500241D+00 Symmetry=b2
+ MO Center= -2.4D-20, 9.3D-14, -2.9D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.413976 1 O s 20 -1.413976 2 O s
+ 39 -1.246507 3 C d -1 36 0.990132 3 C py
+ 32 0.919068 3 C py 8 0.716431 1 O py
+ 22 0.716431 2 O py 53 -0.606167 4 C d -1
+ 14 -0.544324 1 O d 2 28 0.544324 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.560696D+00 Symmetry=a1
+ MO Center= -3.3D-18, 5.9D-15, -2.4D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.108024 3 C d 0 42 0.705774 3 C d 2
+ 11 0.581303 1 O d -1 25 -0.581303 2 O d -1
+ 37 -0.563520 3 C pz 54 -0.509807 4 C d 0
+ 33 0.470216 3 C pz 48 0.436658 4 C s
+ 9 0.426044 1 O pz 23 0.426044 2 O pz
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12908669
+
+ moments of inertia (a.u.)
+ ------------------
+ 309.597191424950 0.000000000000 0.000000000000
+ 0.000000000000 162.088192209920 0.000000000000
+ 0.000000000000 0.000000000000 147.508999215029
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 0 1 0.641852 0.411375 0.411375 -0.180898
+
+ 2 2 0 0 -21.033394 -10.516697 -10.516697 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.506898 -52.659222 -52.659222 76.811545
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 0 2 -28.300885 -61.341251 -61.341251 94.381616
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-7.3D-04 hess= 4.5D-04 energy= -226.757535 mode=downhill
+ new step= 0.82 predicted energy= -226.757549
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 2
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11219940 -0.71860185
+ 2 o 8.0000 0.00000000 1.11219940 -0.71860185
+ 3 c 6.0000 0.00000000 0.00000000 -0.06793948
+ 4 c 6.0000 0.00000000 0.00000000 1.34088788
+ 5 h 1.0000 0.00000000 -0.92568805 1.90137751
+ 6 h 1.0000 0.00000000 0.92568805 1.90137751
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7231993431
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1080623978
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10175211 -1.35796059 1.720
+ 2 0.00000000 2.10175211 -1.35796059 1.720
+ 3 0.00000000 0.00000000 -0.12838699 2.000
+ 4 0.00000000 0.00000000 2.53391068 2.000
+ 5 0.00000000 -1.74929676 3.59308249 1.300
+ 6 0.00000000 1.74929676 3.59308249 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.075 angstrom**2
+ molecular volume = 68.512 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Time after variat. SCF: 10.9
+ Time prior to 1st pass: 10.9
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.75 25745588
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7575451518 -3.31D+02 9.59D-05 2.91D-05 11.3
+ d= 0,ls=0.0,diis 2 -226.7575495151 -4.36D-06 3.12D-05 2.00D-06 11.6
+ d= 0,ls=0.0,diis 3 -226.7575497912 -2.76D-07 8.61D-06 2.88D-07 11.9
+
+
+ Total DFT energy = -226.757549791176
+ One electron energy = -548.203920700450
+ Coulomb energy = 231.960797347555
+ Exchange-Corr. energy = -28.162904101641
+ Nuclear repulsion energy = 104.723199343127
+
+ COSMO energy = 12.925278320233
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 1.0s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757549791176
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040549D+01 Symmetry=b2
+ MO Center= 1.9D-32, -3.6D-15, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704196 1 O s 15 -0.704196 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040543D+01 Symmetry=a1
+ MO Center= 9.1D-19, 3.2D-15, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704178 1 O s 15 0.704178 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124535D+01 Symmetry=a1
+ MO Center= 6.6D-20, -1.2D-17, -6.8D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996229 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.109204D+01 Symmetry=a1
+ MO Center= 4.4D-18, -3.4D-18, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996075 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.274623D+00 Symmetry=a1
+ MO Center= -2.4D-16, 1.1D-14, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297543 1 O s 20 0.297543 2 O s
+ 2 0.284609 1 O s 16 0.284609 2 O s
+ 30 0.238702 3 C s 1 -0.133562 1 O s
+ 15 -0.133562 2 O s 29 -0.126430 3 C s
+ 33 -0.090985 3 C pz 4 0.080223 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.163633D+00 Symmetry=b2
+ MO Center= 4.6D-19, -1.2D-14, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367177 1 O s 20 -0.367177 2 O s
+ 2 0.326628 1 O s 16 -0.326628 2 O s
+ 32 -0.223716 3 C py 1 -0.153508 1 O s
+ 15 0.153508 2 O s 4 0.047391 1 O py
+ 18 0.047391 2 O py 5 0.042779 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.648131D-01 Symmetry=a1
+ MO Center= -4.2D-16, -1.9D-15, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323090 4 C s 48 0.317507 4 C s
+ 33 0.216890 3 C pz 43 -0.179413 4 C s
+ 30 0.161226 3 C s 6 -0.133200 1 O s
+ 20 -0.133200 2 O s 57 0.115798 5 H s
+ 59 0.115798 6 H s 34 0.100019 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269228D-01 Symmetry=a1
+ MO Center= -8.0D-17, -1.7D-15, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272117 3 C s 47 -0.221149 4 C pz
+ 6 -0.210354 1 O s 20 -0.210354 2 O s
+ 4 0.200124 1 O py 18 -0.200124 2 O py
+ 48 -0.161705 4 C s 34 0.157979 3 C s
+ 8 0.152377 1 O py 22 -0.152377 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.357161D-01 Symmetry=a1
+ MO Center= 8.3D-16, -6.5D-13, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330587 3 C pz 4 -0.266354 1 O py
+ 18 0.266354 2 O py 47 -0.258133 4 C pz
+ 8 -0.197185 1 O py 22 0.197185 2 O py
+ 51 -0.153091 4 C pz 6 0.116078 1 O s
+ 20 0.116078 2 O s 57 -0.107387 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.335611D-01 Symmetry=b2
+ MO Center= 2.8D-28, 6.7D-13, 8.1D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283712 3 C py 46 0.238833 4 C py
+ 5 -0.225489 1 O pz 19 0.225489 2 O pz
+ 9 -0.173953 1 O pz 23 0.173953 2 O pz
+ 4 -0.169172 1 O py 18 -0.169172 2 O py
+ 50 0.154426 4 C py 6 0.145499 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.864491D-01 Symmetry=b1
+ MO Center= 8.7D-17, 6.4D-15, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323991 1 O px 17 0.323991 2 O px
+ 31 0.289119 3 C px 7 0.245885 1 O px
+ 21 0.245885 2 O px 35 0.175216 3 C px
+ 45 0.118419 4 C px 49 0.089889 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.566774D-01 Symmetry=b2
+ MO Center= -4.2D-16, -1.3D-14, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311776 4 C py 58 -0.244261 5 H s
+ 60 0.244261 6 H s 32 -0.219031 3 C py
+ 4 0.203839 1 O py 18 0.203839 2 O py
+ 57 -0.200379 5 H s 59 0.200379 6 H s
+ 8 0.161669 1 O py 22 0.161669 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.422453D-01 Symmetry=a1
+ MO Center= -2.2D-16, 1.7D-14, -3.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384771 1 O pz 19 0.384771 2 O pz
+ 9 0.339083 1 O pz 23 0.339083 2 O pz
+ 48 -0.270575 4 C s 47 0.229949 4 C pz
+ 33 -0.196963 3 C pz 51 0.138518 4 C pz
+ 58 0.113311 5 H s 60 0.113311 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.352393D-01 Symmetry=a2
+ MO Center= 6.6D-16, -8.6D-15, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428530 1 O px 17 -0.428530 2 O px
+ 7 0.392059 1 O px 21 -0.392059 2 O px
+ 38 -0.041249 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.215007D-01 Symmetry=b2
+ MO Center= -1.6D-16, -2.0D-14, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316945 1 O py 18 0.316945 2 O py
+ 5 -0.314669 1 O pz 19 0.314669 2 O pz
+ 8 0.287094 1 O py 22 0.287094 2 O py
+ 9 -0.259155 1 O pz 23 0.259155 2 O pz
+ 36 0.108356 3 C py 46 -0.080276 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.138555D-01 Symmetry=b1
+ MO Center= 1.7D-16, 1.7D-15, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554398 4 C px 45 0.441739 4 C px
+ 3 -0.189652 1 O px 7 -0.189101 1 O px
+ 17 -0.189652 2 O px 21 -0.189101 2 O px
+ 31 0.107995 3 C px 35 0.043747 3 C px
+ 41 -0.037368 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.346612D-01 Symmetry=a1
+ MO Center= 7.4D-16, 1.0D-14, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.967054 4 C s 58 -1.560112 5 H s
+ 60 -1.560112 6 H s 51 0.953364 4 C pz
+ 37 0.239826 3 C pz 47 0.190422 4 C pz
+ 6 0.166432 1 O s 20 0.166432 2 O s
+ 43 -0.123985 4 C s 44 0.092772 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.527490D-01 Symmetry=b1
+ MO Center= -2.6D-16, 1.3D-15, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910145 3 C px 49 -0.589856 4 C px
+ 31 0.497020 3 C px 7 -0.405260 1 O px
+ 21 -0.405260 2 O px 3 -0.233290 1 O px
+ 17 -0.233290 2 O px 45 -0.166902 4 C px
+ 55 0.036149 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.793550D-01 Symmetry=b2
+ MO Center= -6.3D-18, -9.5D-15, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.900720 5 H s 60 -1.900720 6 H s
+ 50 1.891203 4 C py 36 -0.537185 3 C py
+ 46 0.328114 4 C py 6 -0.211184 1 O s
+ 20 0.211184 2 O s 5 0.068355 1 O pz
+ 19 -0.068355 2 O pz 32 0.064246 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.377012D-01 Symmetry=a1
+ MO Center= 4.7D-16, -7.9D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.474054 3 C s 51 2.308106 4 C pz
+ 48 -1.947547 4 C s 6 -0.889514 1 O s
+ 20 -0.889514 2 O s 37 0.818488 3 C pz
+ 8 -0.515723 1 O py 22 0.515723 2 O py
+ 9 -0.350644 1 O pz 23 -0.350644 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488421D-01 Symmetry=a1
+ MO Center= -7.0D-16, -2.2D-15, -3.9D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.042802 3 C pz 48 -2.536906 4 C s
+ 51 1.824228 4 C pz 6 1.344702 1 O s
+ 20 1.344702 2 O s 8 0.838736 1 O py
+ 22 -0.838736 2 O py 33 0.285681 3 C pz
+ 30 0.243775 3 C s 34 -0.206687 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.068513D-01 Symmetry=b2
+ MO Center= -7.4D-17, -1.1D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.261367 3 C py 6 1.854212 1 O s
+ 20 -1.854212 2 O s 50 -1.339011 4 C py
+ 58 -0.818029 5 H s 60 0.818029 6 H s
+ 9 0.711176 1 O pz 23 -0.711176 2 O pz
+ 8 0.542940 1 O py 22 0.542940 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.518307D-01 Symmetry=b1
+ MO Center= -3.1D-16, 5.1D-16, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.908636 3 C px 31 -0.757101 3 C px
+ 45 -0.724818 4 C px 49 0.465188 4 C px
+ 3 -0.109811 1 O px 17 -0.109811 2 O px
+ 7 -0.102650 1 O px 21 -0.102650 2 O px
+ 55 -0.039506 4 C d 1 10 -0.038778 1 O d -2
+
+ Vector 24 Occ=0.000000D+00 E= 9.210604D-01 Symmetry=a1
+ MO Center= 6.2D-16, 3.0D-14, -2.8D-03, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.388361 4 C s 37 1.356236 3 C pz
+ 30 0.852830 3 C s 34 -0.557016 3 C s
+ 33 -0.507058 3 C pz 6 0.448555 1 O s
+ 20 0.448555 2 O s 51 -0.395469 4 C pz
+ 47 0.389823 4 C pz 57 0.297545 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.356133D-01 Symmetry=a1
+ MO Center= 9.4D-15, -1.3D-15, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.655145 3 C pz 34 0.853544 3 C s
+ 51 0.791341 4 C pz 33 -0.699229 3 C pz
+ 44 -0.674989 4 C s 30 -0.460269 3 C s
+ 57 -0.443348 5 H s 59 -0.443348 6 H s
+ 6 0.285680 1 O s 20 0.285680 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.368433D-01 Symmetry=b1
+ MO Center= -9.6D-15, 1.3D-17, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.214875 3 C px 49 -1.173291 4 C px
+ 45 0.846996 4 C px 31 -0.718138 3 C px
+ 7 -0.130341 1 O px 21 -0.130341 2 O px
+ 3 -0.071263 1 O px 17 -0.071263 2 O px
+ 41 -0.055291 3 C d 1 10 -0.039635 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.732483D-01 Symmetry=b2
+ MO Center= 3.0D-17, 6.9D-15, -4.0D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.036569 3 C py 36 -0.763653 3 C py
+ 50 -0.633977 4 C py 58 -0.435762 5 H s
+ 60 0.435762 6 H s 6 -0.226830 1 O s
+ 20 0.226830 2 O s 46 0.225799 4 C py
+ 8 0.204559 1 O py 22 0.204559 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.894164D-01 Symmetry=a1
+ MO Center= -4.6D-16, -2.4D-14, 3.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 0.959113 3 C pz 34 0.778518 3 C s
+ 47 0.781123 4 C pz 30 -0.668984 3 C s
+ 44 -0.548472 4 C s 48 -0.473407 4 C s
+ 33 0.408600 3 C pz 51 -0.252319 4 C pz
+ 8 0.250521 1 O py 22 -0.250521 2 O py
+
+ Vector 29 Occ=0.000000D+00 E= 1.117326D+00 Symmetry=b2
+ MO Center= -1.3D-17, -2.2D-15, 1.2D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 -2.778464 4 C py 36 2.758302 3 C py
+ 6 1.270567 1 O s 20 -1.270567 2 O s
+ 58 -0.953757 5 H s 60 0.953757 6 H s
+ 46 0.658881 4 C py 9 0.644809 1 O pz
+ 23 -0.644809 2 O pz 8 0.575951 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.231692D+00 Symmetry=b2
+ MO Center= -5.0D-18, 4.6D-14, 9.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.164124 4 C py 58 1.462952 5 H s
+ 60 -1.462952 6 H s 46 -0.991010 4 C py
+ 36 -0.761745 3 C py 8 0.431043 1 O py
+ 22 0.431043 2 O py 57 -0.387143 5 H s
+ 59 0.387143 6 H s 32 0.306614 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.247370D+00 Symmetry=a1
+ MO Center= -1.8D-16, -1.9D-14, -6.7D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 1.128442 3 C s 48 -1.091888 4 C s
+ 8 -0.889495 1 O py 22 0.889495 2 O py
+ 4 0.587801 1 O py 18 -0.587801 2 O py
+ 44 0.505782 4 C s 9 -0.380738 1 O pz
+ 23 -0.380738 2 O pz 30 0.354751 3 C s
+
+ Vector 32 Occ=0.000000D+00 E= 1.285526D+00 Symmetry=a1
+ MO Center= 5.1D-17, -1.3D-14, 1.3D+00, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 3.143627 3 C s 51 1.745122 4 C pz
+ 37 1.310115 3 C pz 58 -0.939012 5 H s
+ 60 -0.939012 6 H s 48 -0.905901 4 C s
+ 30 -0.813009 3 C s 47 -0.654286 4 C pz
+ 57 0.650845 5 H s 59 0.650845 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.327157D+00 Symmetry=a1
+ MO Center= -9.6D-17, 4.6D-15, 3.5D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.006645 4 C s 34 -2.829916 3 C s
+ 44 -1.597698 4 C s 37 -0.918402 3 C pz
+ 30 0.882088 3 C s 51 -0.836921 4 C pz
+ 58 -0.632289 5 H s 60 -0.632289 6 H s
+ 9 -0.371076 1 O pz 23 -0.371076 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.332958D+00 Symmetry=a2
+ MO Center= -7.3D-23, 1.2D-14, -7.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.775679 1 O px 21 -0.775679 2 O px
+ 3 -0.694640 1 O px 17 0.694640 2 O px
+ 38 0.066930 3 C d -2 10 -0.045997 1 O d -2
+ 24 -0.045997 2 O d -2 52 -0.042317 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.408710D+00 Symmetry=b2
+ MO Center= 1.3D-17, 8.4D-15, -3.4D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.259477 3 C py 8 -0.667391 1 O py
+ 22 -0.667391 2 O py 4 0.487939 1 O py
+ 18 0.487939 2 O py 50 -0.479972 4 C py
+ 9 0.472618 1 O pz 23 -0.472618 2 O pz
+ 6 0.446728 1 O s 20 -0.446728 2 O s
+
+ Vector 36 Occ=0.000000D+00 E= 1.414594D+00 Symmetry=b1
+ MO Center= 8.4D-17, -1.2D-14, -7.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.985455 1 O px 21 0.985455 2 O px
+ 35 -0.982300 3 C px 3 -0.686126 1 O px
+ 17 -0.686126 2 O px 49 0.256862 4 C px
+ 31 0.234350 3 C px 55 -0.054632 4 C d 1
+ 13 0.044769 1 O d 1 27 0.044769 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.443817D+00 Symmetry=a1
+ MO Center= 5.3D-18, -1.6D-14, 4.1D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.761408 4 C s 34 -3.736476 3 C s
+ 37 -3.006148 3 C pz 51 -1.142260 4 C pz
+ 9 1.017113 1 O pz 23 1.017113 2 O pz
+ 44 -0.991267 4 C s 30 0.836878 3 C s
+ 58 -0.548900 5 H s 60 -0.548900 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.499156D+00 Symmetry=b2
+ MO Center= 6.7D-18, -6.4D-15, 6.3D-02, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.713584 4 C py 36 -1.224153 3 C py
+ 5 -0.562905 1 O pz 19 0.562905 2 O pz
+ 57 0.562493 5 H s 59 -0.562493 6 H s
+ 9 0.556727 1 O pz 23 -0.556727 2 O pz
+ 6 -0.470751 1 O s 20 0.470751 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.740298D+00 Symmetry=b1
+ MO Center= 1.0D-16, 7.5D-14, 2.2D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.605447 3 C d 1 55 -0.475337 4 C d 1
+ 10 0.263856 1 O d -2 24 -0.263856 2 O d -2
+ 35 0.213741 3 C px 7 -0.158236 1 O px
+ 21 -0.158236 2 O px 45 0.155914 4 C px
+ 49 -0.069386 4 C px 31 -0.063620 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.791785D+00 Symmetry=a2
+ MO Center= 6.2D-23, -2.1D-14, -2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.605390 3 C d -2 13 0.283354 1 O d 1
+ 27 -0.283354 2 O d 1 10 -0.255702 1 O d -2
+ 24 -0.255702 2 O d -2 52 0.256817 4 C d -2
+ 3 0.091288 1 O px 17 -0.091288 2 O px
+ 7 0.082414 1 O px 21 -0.082414 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.951172D+00 Symmetry=a1
+ MO Center= -2.3D-17, 2.2D-14, -5.2D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.888053 3 C pz 6 2.433705 1 O s
+ 20 2.433705 2 O s 48 -1.922751 4 C s
+ 2 -1.108940 1 O s 16 -1.108940 2 O s
+ 51 1.110163 4 C pz 8 0.979901 1 O py
+ 22 -0.979901 2 O py 34 -0.532869 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.096409D+00 Symmetry=a2
+ MO Center= 6.0D-22, 7.2D-15, 1.2D+00, r^2= 1.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.956768 4 C d -2 10 0.138444 1 O d -2
+ 24 0.138444 2 O d -2 13 -0.118835 1 O d 1
+ 27 0.118835 2 O d 1 38 -0.083486 3 C d -2
+ 3 -0.063402 1 O px 17 0.063402 2 O px
+ 7 0.053145 1 O px 21 -0.053145 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.179478D+00 Symmetry=a1
+ MO Center= -7.5D-18, 1.1D-12, -2.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.761058 3 C s 48 -1.440246 4 C s
+ 6 -0.945002 1 O s 20 -0.945002 2 O s
+ 37 0.896278 3 C pz 30 -0.581681 3 C s
+ 2 0.457442 1 O s 16 0.457442 2 O s
+ 14 -0.428971 1 O d 2 28 -0.428971 2 O d 2
+
+ Vector 44 Occ=0.000000D+00 E= 2.183029D+00 Symmetry=b2
+ MO Center= -8.7D-17, -9.7D-13, -4.9D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.841080 3 C py 6 1.671467 1 O s
+ 20 -1.671467 2 O s 2 -0.482092 1 O s
+ 16 0.482092 2 O s 12 0.470360 1 O d 0
+ 26 -0.470360 2 O d 0 39 -0.444853 3 C d -1
+ 9 0.437249 1 O pz 23 -0.437249 2 O pz
+
+ Vector 45 Occ=0.000000D+00 E= 2.208727D+00 Symmetry=b1
+ MO Center= 9.1D-18, 1.2D-12, -4.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.612924 1 O d 1 27 0.612924 2 O d 1
+ 55 0.374612 4 C d 1 10 0.239407 1 O d -2
+ 24 -0.239407 2 O d -2 49 0.145940 4 C px
+ 35 -0.096354 3 C px 45 -0.069772 4 C px
+ 3 0.026632 1 O px 17 0.026632 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.236759D+00 Symmetry=a2
+ MO Center= 4.0D-21, -1.2D-12, -7.3D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.515202 1 O d 1 27 -0.515202 2 O d 1
+ 10 0.485616 1 O d -2 24 0.485616 2 O d -2
+ 7 0.056282 1 O px 21 -0.056282 2 O px
+ 3 -0.048383 1 O px 17 0.048383 2 O px
+
+ Vector 47 Occ=0.000000D+00 E= 2.260223D+00 Symmetry=a1
+ MO Center= 2.6D-17, 7.7D-13, -2.5D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.871977 3 C pz 6 1.448832 1 O s
+ 20 1.448832 2 O s 34 -1.254027 3 C s
+ 48 -0.834034 4 C s 8 0.557675 1 O py
+ 22 -0.557675 2 O py 42 0.541453 3 C d 2
+ 12 -0.417063 1 O d 0 26 -0.417063 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.271803D+00 Symmetry=b2
+ MO Center= 5.1D-17, -8.3D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.541762 3 C py 6 3.011122 1 O s
+ 20 -3.011122 2 O s 50 -1.918383 4 C py
+ 2 -1.047650 1 O s 16 1.047650 2 O s
+ 8 0.663820 1 O py 22 0.663820 2 O py
+ 58 -0.660803 5 H s 60 0.660803 6 H s
+
+ Vector 49 Occ=0.000000D+00 E= 2.422289D+00 Symmetry=b2
+ MO Center= -1.5D-18, 3.2D-16, -5.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.083689 3 C py 6 0.587256 1 O s
+ 20 -0.587256 2 O s 14 0.436309 1 O d 2
+ 28 -0.436309 2 O d 2 39 -0.411342 3 C d -1
+ 11 0.386962 1 O d -1 25 0.386962 2 O d -1
+ 50 -0.354152 4 C py 4 0.341724 1 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.465724D+00 Symmetry=a1
+ MO Center= -9.8D-18, -8.0D-14, 5.0D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.061335 4 C s 56 -0.678752 4 C d 2
+ 44 -0.469692 4 C s 57 -0.351067 5 H s
+ 59 -0.351067 6 H s 42 -0.345623 3 C d 2
+ 12 -0.323234 1 O d 0 26 -0.323234 2 O d 0
+ 54 0.310658 4 C d 0 51 -0.296340 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.517884D+00 Symmetry=b1
+ MO Center= -6.9D-20, -1.6D-14, 1.5D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.710203 4 C d 1 35 -0.585500 3 C px
+ 10 0.438960 1 O d -2 24 -0.438960 2 O d -2
+ 13 -0.370660 1 O d 1 27 -0.370660 2 O d 1
+ 7 0.336577 1 O px 21 0.336577 2 O px
+ 31 -0.295857 3 C px 49 0.283058 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.551801D+00 Symmetry=b2
+ MO Center= 6.4D-18, 1.7D-15, 6.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.817554 3 C py 6 1.366271 1 O s
+ 20 -1.366271 2 O s 50 -1.200981 4 C py
+ 53 -0.765008 4 C d -1 57 -0.640707 5 H s
+ 59 0.640707 6 H s 2 -0.493972 1 O s
+ 16 0.493972 2 O s 9 0.449739 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.644171D+00 Symmetry=a1
+ MO Center= -1.1D-17, -3.1D-14, 7.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.682922 4 C d 2 54 0.595378 4 C d 0
+ 51 -0.549986 4 C pz 37 -0.448570 3 C pz
+ 33 -0.436150 3 C pz 42 -0.406186 3 C d 2
+ 57 0.392998 5 H s 59 0.392998 6 H s
+ 30 -0.371819 3 C s 6 -0.280157 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.907071D+00 Symmetry=a1
+ MO Center= 5.9D-18, 4.7D-15, 4.8D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.942934 4 C s 34 -2.415989 3 C s
+ 37 -1.961747 3 C pz 51 -1.344644 4 C pz
+ 54 0.857676 4 C d 0 42 0.598007 3 C d 2
+ 33 -0.570329 3 C pz 40 -0.431594 3 C d 0
+ 6 -0.416496 1 O s 20 -0.416496 2 O s
+
+ Vector 55 Occ=0.000000D+00 E= 2.973794D+00 Symmetry=b1
+ MO Center= 4.6D-17, -3.5D-14, -7.6D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.942942 3 C d 1 10 -0.540720 1 O d -2
+ 24 0.540720 2 O d -2 55 0.530305 4 C d 1
+ 7 -0.225175 1 O px 21 -0.225175 2 O px
+ 35 0.176951 3 C px 31 0.136567 3 C px
+ 45 0.099865 4 C px 13 0.074644 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.067119D+00 Symmetry=a2
+ MO Center= 2.5D-23, 1.2D-14, -3.6D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.012367 3 C d -2 10 0.519859 1 O d -2
+ 24 0.519859 2 O d -2 13 -0.439066 1 O d 1
+ 27 0.439066 2 O d 1 7 0.237826 1 O px
+ 21 -0.237826 2 O px 52 -0.143556 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.238877D+00 Symmetry=b2
+ MO Center= 9.2D-20, 2.0D-13, -3.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.322913 1 O s 20 -2.322913 2 O s
+ 36 1.872277 3 C py 32 1.034499 3 C py
+ 2 -0.872471 1 O s 8 0.868815 1 O py
+ 16 0.872471 2 O s 22 0.868815 2 O py
+ 9 0.813496 1 O pz 23 -0.813496 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.318202D+00 Symmetry=a1
+ MO Center= 6.6D-19, -2.2D-13, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 -2.363003 3 C s 6 2.167684 1 O s
+ 20 2.167684 2 O s 30 -1.437191 3 C s
+ 8 1.145561 1 O py 22 -1.145561 2 O py
+ 37 0.889669 3 C pz 14 -0.658312 1 O d 2
+ 28 -0.658312 2 O d 2 2 -0.630765 1 O s
+
+ Vector 59 Occ=0.000000D+00 E= 3.503200D+00 Symmetry=b2
+ MO Center= -1.1D-20, -3.4D-15, -2.1D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.390850 1 O s 20 -1.390850 2 O s
+ 39 -1.249541 3 C d -1 36 0.968468 3 C py
+ 32 0.912204 3 C py 8 0.709109 1 O py
+ 22 0.709109 2 O py 53 -0.612041 4 C d -1
+ 14 -0.542604 1 O d 2 28 0.542604 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.564443D+00 Symmetry=a1
+ MO Center= 1.3D-18, 5.1D-15, -2.4D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.112029 3 C d 0 42 0.706564 3 C d 2
+ 11 0.581204 1 O d -1 25 -0.581204 2 O d -1
+ 37 -0.571230 3 C pz 54 -0.512092 4 C d 0
+ 33 0.471500 3 C pz 48 0.442410 4 C s
+ 9 0.425917 1 O pz 23 0.425917 2 O pz
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12640591
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.811561367808 0.000000000000 0.000000000000
+ 0.000000000000 161.332980690961 0.000000000000
+ 0.000000000000 0.000000000000 147.478580676847
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 0 1 0.633844 0.370953 0.370953 -0.108062
+
+ 2 2 0 0 -21.024470 -10.512235 -10.512235 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -28.504553 -52.651211 -52.651211 76.797869
+ 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 0 2 -28.271678 -61.110097 -61.110097 93.948515
+
+
+ Parallel integral file used 13 records with 0 large values
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ new potential
+
+
+
+ charge = -2.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.101752 -1.357961 0.000000 -0.000937 -0.000718
+ 2 o 0.000000 2.101752 -1.357961 -0.000000 0.000937 -0.000718
+ 3 c 0.000000 0.000000 -0.128387 0.000000 0.000000 0.002314
+ 4 c 0.000000 0.000000 2.533911 0.000000 0.000000 -0.001063
+ 5 h 0.000000 -1.749297 3.593082 0.000000 -0.000201 0.000092
+ 6 h 0.000000 1.749297 3.593082 0.000000 0.000201 0.000092
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.05 | 0.24 |
+ ----------------------------------------
+ | WALL | 0.05 | 0.24 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 2 -226.75754979 -3.0D-04 0.00117 0.00049 0.01229 0.02601 12.4
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28855 0.00117
+ 2 Stretch 2 3 1.28855 0.00117
+ 3 Stretch 3 4 1.40883 -0.00088
+ 4 Stretch 4 5 1.08215 0.00022
+ 5 Stretch 4 6 1.08215 0.00022
+ 6 Bend 1 3 2 119.34276 -0.00013
+ 7 Bend 1 3 4 120.32862 0.00006
+ 8 Bend 2 3 4 120.32862 0.00006
+ 9 Bend 3 4 5 121.19425 -0.00001
+ 10 Bend 3 4 6 121.19425 -0.00001
+ 11 Bend 5 4 6 117.61150 0.00002
+ 12 Torsion 1 3 4 5 0.00000 -0.00000
+ 13 Torsion 1 3 4 6 180.00000 -0.00000
+ 14 Torsion 2 3 4 5 180.00000 -0.00000
+ 15 Torsion 2 3 4 6 0.00000 -0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09947979 -1.35831221 1.720
+ 2 0.00000000 2.09947979 -1.35831221 1.720
+ 3 0.00000000 0.00000000 -0.13048609 2.000
+ 4 0.00000000 0.00000000 2.53472161 2.000
+ 5 0.00000000 -1.74860394 3.59407818 1.300
+ 6 0.00000000 1.74860394 3.59407818 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.056 angstrom**2
+ molecular volume = 68.508 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Time after variat. SCF: 12.5
+ Time prior to 1st pass: 12.5
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.75 25745588
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7575495163 -3.32D+02 8.36D-05 2.34D-05 12.9
+ d= 0,ls=0.0,diis 2 -226.7575534982 -3.98D-06 3.01D-05 2.11D-06 13.2
+ d= 0,ls=0.0,diis 3 -226.7575539023 -4.04D-07 1.16D-05 6.51D-07 13.5
+ d= 0,ls=0.0,diis 4 -226.7575539806 -7.83D-08 5.96D-06 3.49D-08 13.8
+
+
+ Total DFT energy = -226.757553980566
+ One electron energy = -548.295679816074
+ Coulomb energy = 232.006719474330
+ Exchange-Corr. energy = -28.164350090341
+ Nuclear repulsion energy = 104.770554967241
+
+ COSMO energy = 12.925201484278
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 1.2s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757553980566
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040554D+01 Symmetry=b2
+ MO Center= 2.1D-32, -6.2D-11, -7.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704196 1 O s 15 -0.704196 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040547D+01 Symmetry=a1
+ MO Center= -9.8D-18, 6.2D-11, -7.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704177 1 O s 15 0.704177 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124529D+01 Symmetry=a1
+ MO Center= 7.9D-18, 1.7D-17, -6.9D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996228 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.109176D+01 Symmetry=a1
+ MO Center= 2.3D-18, 4.0D-18, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996075 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1
+ MO Center= 1.5D-15, 4.7D-15, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297182 1 O s 20 0.297182 2 O s
+ 2 0.284596 1 O s 16 0.284596 2 O s
+ 30 0.238960 3 C s 1 -0.133555 1 O s
+ 15 -0.133555 2 O s 29 -0.126586 3 C s
+ 33 -0.091440 3 C pz 4 0.080492 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.164325D+00 Symmetry=b2
+ MO Center= -1.9D-19, -4.8D-15, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366829 1 O s 20 -0.366829 2 O s
+ 2 0.326565 1 O s 16 -0.326565 2 O s
+ 32 -0.224404 3 C py 1 -0.153493 1 O s
+ 15 0.153493 2 O s 4 0.047613 1 O py
+ 18 0.047613 2 O py 5 0.042961 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.642408D-01 Symmetry=a1
+ MO Center= -5.8D-17, -2.0D-15, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323110 4 C s 48 0.317682 4 C s
+ 33 0.216585 3 C pz 43 -0.179430 4 C s
+ 30 0.160777 3 C s 6 -0.132798 1 O s
+ 20 -0.132798 2 O s 57 0.116027 5 H s
+ 59 0.116027 6 H s 34 0.100057 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269534D-01 Symmetry=a1
+ MO Center= -4.8D-32, 3.5D-16, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272109 3 C s 47 -0.220186 4 C pz
+ 6 -0.210836 1 O s 20 -0.210836 2 O s
+ 4 0.200908 1 O py 18 -0.200908 2 O py
+ 48 -0.161176 4 C s 34 0.157304 3 C s
+ 8 0.152925 1 O py 22 -0.152925 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.360481D-01 Symmetry=a1
+ MO Center= -3.0D-32, 8.8D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330314 3 C pz 4 -0.265986 1 O py
+ 18 0.265986 2 O py 47 -0.258080 4 C pz
+ 8 -0.196760 1 O py 22 0.196760 2 O py
+ 51 -0.152906 4 C pz 6 0.115622 1 O s
+ 20 0.115622 2 O s 57 -0.107569 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.336727D-01 Symmetry=b2
+ MO Center= 6.6D-33, 1.5D-15, 6.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284752 3 C py 46 0.237048 4 C py
+ 5 -0.226303 1 O pz 19 0.226303 2 O pz
+ 9 -0.174508 1 O pz 23 0.174508 2 O pz
+ 4 -0.170370 1 O py 18 -0.170370 2 O py
+ 50 0.153671 4 C py 6 0.146038 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.869583D-01 Symmetry=b1
+ MO Center= -1.6D-15, 6.8D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324171 1 O px 17 0.324171 2 O px
+ 31 0.289310 3 C px 7 0.245875 1 O px
+ 21 0.245875 2 O px 35 0.174934 3 C px
+ 45 0.117748 4 C px 49 0.089403 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.569512D-01 Symmetry=b2
+ MO Center= 4.4D-16, 6.5D-16, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313019 4 C py 58 -0.244860 5 H s
+ 60 0.244860 6 H s 32 -0.217590 3 C py
+ 4 0.203105 1 O py 18 0.203105 2 O py
+ 57 -0.201015 5 H s 59 0.201015 6 H s
+ 8 0.160984 1 O py 22 0.160984 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.421719D-01 Symmetry=a1
+ MO Center= 1.9D-17, 5.7D-15, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384479 1 O pz 19 0.384479 2 O pz
+ 9 0.338836 1 O pz 23 0.338836 2 O pz
+ 48 -0.270768 4 C s 47 0.230766 4 C pz
+ 33 -0.197311 3 C pz 51 0.139100 4 C pz
+ 58 0.113599 5 H s 60 0.113599 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.353690D-01 Symmetry=a2
+ MO Center= -5.8D-16, 5.0D-15, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428579 1 O px 17 -0.428579 2 O px
+ 7 0.392038 1 O px 21 -0.392038 2 O px
+ 38 -0.041354 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.216283D-01 Symmetry=b2
+ MO Center= 4.6D-16, -5.5D-15, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316949 1 O py 18 0.316949 2 O py
+ 5 -0.314756 1 O pz 19 0.314756 2 O pz
+ 8 0.287017 1 O py 22 0.287017 2 O py
+ 9 -0.259210 1 O pz 23 0.259210 2 O pz
+ 36 0.108392 3 C py 46 -0.080415 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.135461D-01 Symmetry=b1
+ MO Center= -7.4D-17, -4.9D-15, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555208 4 C px 45 0.441986 4 C px
+ 3 -0.188945 1 O px 7 -0.188466 1 O px
+ 17 -0.188945 2 O px 21 -0.188466 2 O px
+ 31 0.107346 3 C px 35 0.043793 3 C px
+ 41 -0.037307 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.347643D-01 Symmetry=a1
+ MO Center= 1.3D-17, -2.1D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969021 4 C s 58 -1.560862 5 H s
+ 60 -1.560862 6 H s 51 0.953513 4 C pz
+ 37 0.240333 3 C pz 47 0.190153 4 C pz
+ 6 0.167364 1 O s 20 0.167364 2 O s
+ 43 -0.124028 4 C s 44 0.092758 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.531692D-01 Symmetry=b1
+ MO Center= 1.2D-15, 8.1D-16, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910817 3 C px 49 -0.588323 4 C px
+ 31 0.497097 3 C px 7 -0.406401 1 O px
+ 21 -0.406401 2 O px 3 -0.233692 1 O px
+ 17 -0.233692 2 O px 45 -0.166515 4 C px
+ 55 0.036139 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.796092D-01 Symmetry=b2
+ MO Center= -1.6D-18, 4.7D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901823 5 H s 60 -1.901823 6 H s
+ 50 1.891759 4 C py 36 -0.538202 3 C py
+ 46 0.328105 4 C py 6 -0.212375 1 O s
+ 20 0.212375 2 O s 5 0.068192 1 O pz
+ 19 -0.068192 2 O pz 32 0.063470 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.376769D-01 Symmetry=a1
+ MO Center= -9.3D-16, 1.1D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.471045 3 C s 51 2.308334 4 C pz
+ 48 -1.942443 4 C s 6 -0.890587 1 O s
+ 20 -0.890587 2 O s 37 0.819248 3 C pz
+ 8 -0.514498 1 O py 22 0.514498 2 O py
+ 9 -0.351093 1 O pz 23 -0.351093 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488223D-01 Symmetry=a1
+ MO Center= -1.4D-15, 1.2D-14, -4.5D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.043963 3 C pz 48 -2.526870 4 C s
+ 51 1.816093 4 C pz 6 1.352096 1 O s
+ 20 1.352096 2 O s 8 0.841082 1 O py
+ 22 -0.841082 2 O py 33 0.285102 3 C pz
+ 30 0.243987 3 C s 34 -0.230983 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.069883D-01 Symmetry=b2
+ MO Center= -4.8D-17, -1.3D-14, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.264784 3 C py 6 1.858667 1 O s
+ 20 -1.858667 2 O s 50 -1.334754 4 C py
+ 58 -0.815588 5 H s 60 0.815588 6 H s
+ 9 0.711652 1 O pz 23 -0.711652 2 O pz
+ 8 0.542203 1 O py 22 0.542203 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519324D-01 Symmetry=b1
+ MO Center= 1.2D-15, 6.7D-16, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913284 3 C px 31 -0.759937 3 C px
+ 45 -0.721754 4 C px 49 0.460710 4 C px
+ 3 -0.109843 1 O px 17 -0.109843 2 O px
+ 7 -0.103028 1 O px 21 -0.103028 2 O px
+ 10 -0.039152 1 O d -2 24 0.039152 2 O d -2
+
+ Vector 24 Occ=0.000000D+00 E= 9.221013D-01 Symmetry=a1
+ MO Center= -2.5D-15, 2.9D-14, 4.4D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.393917 4 C s 37 1.318165 3 C pz
+ 30 0.858115 3 C s 34 -0.566480 3 C s
+ 33 -0.487806 3 C pz 6 0.439560 1 O s
+ 20 0.439560 2 O s 51 -0.417063 4 C pz
+ 47 0.398358 4 C pz 57 0.308446 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.354926D-01 Symmetry=a1
+ MO Center= 1.8D-14, -4.1D-15, 7.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.676718 3 C pz 34 0.839253 3 C s
+ 51 0.789625 4 C pz 33 -0.716260 3 C pz
+ 44 -0.662752 4 C s 57 -0.436888 5 H s
+ 59 -0.436888 6 H s 30 -0.433506 3 C s
+ 6 0.292661 1 O s 20 0.292661 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366613D-01 Symmetry=b1
+ MO Center= -1.6D-14, 5.2D-16, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.210967 3 C px 49 -1.174575 4 C px
+ 45 0.849796 4 C px 31 -0.714606 3 C px
+ 7 -0.130033 1 O px 21 -0.130033 2 O px
+ 3 -0.070787 1 O px 17 -0.070787 2 O px
+ 41 -0.055251 3 C d 1 10 -0.039581 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.743439D-01 Symmetry=b2
+ MO Center= -1.5D-16, 8.4D-15, -4.2D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.036633 3 C py 36 -0.747472 3 C py
+ 50 -0.642396 4 C py 58 -0.438089 5 H s
+ 60 0.438089 6 H s 46 0.227524 4 C py
+ 6 -0.217919 1 O s 20 0.217919 2 O s
+ 8 0.209092 1 O py 22 0.209092 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.896109D-01 Symmetry=a1
+ MO Center= 5.8D-16, -2.4D-14, 3.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 0.963516 3 C pz 47 0.778014 4 C pz
+ 34 0.766524 3 C s 30 -0.678101 3 C s
+ 44 -0.560175 4 C s 48 -0.445353 4 C s
+ 33 0.403924 3 C pz 8 0.255022 1 O py
+ 22 -0.255022 2 O py 51 -0.249357 4 C pz
+
+ Vector 29 Occ=0.000000D+00 E= 1.116990D+00 Symmetry=b2
+ MO Center= -1.8D-16, 4.3D-15, 1.2D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.759283 3 C py 50 -2.770449 4 C py
+ 6 1.273889 1 O s 20 -1.273889 2 O s
+ 58 -0.949046 5 H s 60 0.949046 6 H s
+ 46 0.656197 4 C py 9 0.644294 1 O pz
+ 23 -0.644294 2 O pz 8 0.575756 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.231864D+00 Symmetry=b2
+ MO Center= 5.3D-18, -7.0D-17, 9.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.170913 4 C py 58 1.465136 5 H s
+ 60 -1.465136 6 H s 46 -0.991686 4 C py
+ 36 -0.769643 3 C py 8 0.432366 1 O py
+ 22 0.432366 2 O py 57 -0.385297 5 H s
+ 59 0.385297 6 H s 32 0.306619 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.247146D+00 Symmetry=a1
+ MO Center= 2.4D-16, 7.2D-15, -6.8D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 1.127236 3 C s 48 -1.076875 4 C s
+ 8 -0.890264 1 O py 22 0.890264 2 O py
+ 4 0.588164 1 O py 18 -0.588164 2 O py
+ 44 0.497278 4 C s 9 -0.383544 1 O pz
+ 23 -0.383544 2 O pz 30 0.357066 3 C s
+
+ Vector 32 Occ=0.000000D+00 E= 1.285722D+00 Symmetry=a1
+ MO Center= -1.1D-16, 2.2D-16, 1.3D+00, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 3.167581 3 C s 51 1.751651 4 C pz
+ 37 1.321244 3 C pz 48 -0.943527 4 C s
+ 58 -0.932516 5 H s 60 -0.932516 6 H s
+ 30 -0.823209 3 C s 47 -0.652356 4 C pz
+ 57 0.650593 5 H s 59 0.650593 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.326859D+00 Symmetry=a1
+ MO Center= -5.6D-17, 2.1D-15, 3.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 3.999609 4 C s 34 -2.797374 3 C s
+ 44 -1.603828 4 C s 37 -0.904402 3 C pz
+ 30 0.873414 3 C s 51 -0.816389 4 C pz
+ 58 -0.644135 5 H s 60 -0.644135 6 H s
+ 9 -0.370781 1 O pz 23 -0.370781 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.332865D+00 Symmetry=a2
+ MO Center= -1.0D-21, -6.5D-15, -7.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.776122 1 O px 21 -0.776122 2 O px
+ 3 -0.694433 1 O px 17 0.694433 2 O px
+ 38 0.068012 3 C d -2 10 -0.046230 1 O d -2
+ 24 -0.046230 2 O d -2 52 -0.042153 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.408349D+00 Symmetry=b2
+ MO Center= -8.3D-17, -8.5D-15, -3.4D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.258819 3 C py 8 -0.667789 1 O py
+ 22 -0.667789 2 O py 4 0.486969 1 O py
+ 18 0.486969 2 O py 50 -0.476598 4 C py
+ 9 0.471693 1 O pz 23 -0.471693 2 O pz
+ 6 0.445481 1 O s 20 -0.445481 2 O s
+
+ Vector 36 Occ=0.000000D+00 E= 1.414646D+00 Symmetry=b1
+ MO Center= 3.4D-15, 7.1D-15, -7.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.986155 1 O px 21 0.986155 2 O px
+ 35 -0.983603 3 C px 3 -0.686178 1 O px
+ 17 -0.686178 2 O px 49 0.256907 4 C px
+ 31 0.234386 3 C px 55 -0.054751 4 C d 1
+ 13 0.044839 1 O d 1 27 0.044839 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.443774D+00 Symmetry=a1
+ MO Center= -3.4D-15, 8.8D-15, 4.0D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.748797 4 C s 34 -3.722748 3 C s
+ 37 -3.003331 3 C pz 51 -1.136284 4 C pz
+ 9 1.018383 1 O pz 23 1.018383 2 O pz
+ 44 -0.989574 4 C s 30 0.834612 3 C s
+ 58 -0.549381 5 H s 60 -0.549381 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.498957D+00 Symmetry=b2
+ MO Center= 9.5D-17, -1.1D-14, 6.1D-02, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.707049 4 C py 36 -1.216840 3 C py
+ 5 -0.563671 1 O pz 19 0.563671 2 O pz
+ 57 0.561519 5 H s 59 -0.561519 6 H s
+ 9 0.558343 1 O pz 23 -0.558343 2 O pz
+ 6 -0.468538 1 O s 20 0.468538 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.740295D+00 Symmetry=b1
+ MO Center= -1.1D-16, 7.7D-14, 2.2D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.605655 3 C d 1 55 -0.475073 4 C d 1
+ 10 0.263930 1 O d -2 24 -0.263930 2 O d -2
+ 35 0.215657 3 C px 7 -0.159025 1 O px
+ 21 -0.159025 2 O px 45 0.155015 4 C px
+ 49 -0.069228 4 C px 31 -0.064893 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.792364D+00 Symmetry=a2
+ MO Center= -3.7D-21, -2.4D-14, -2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.604967 3 C d -2 13 0.283851 1 O d 1
+ 27 -0.283851 2 O d 1 10 -0.255383 1 O d -2
+ 24 -0.255383 2 O d -2 52 0.256205 4 C d -2
+ 3 0.092589 1 O px 17 -0.092589 2 O px
+ 7 0.081438 1 O px 21 -0.081438 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.950981D+00 Symmetry=a1
+ MO Center= -1.7D-17, 3.2D-14, -5.2D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.897214 3 C pz 6 2.437814 1 O s
+ 20 2.437814 2 O s 48 -1.926850 4 C s
+ 2 -1.108222 1 O s 16 -1.108222 2 O s
+ 51 1.110357 4 C pz 8 0.980547 1 O py
+ 22 -0.980547 2 O py 34 -0.534504 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.096626D+00 Symmetry=a2
+ MO Center= -1.5D-21, 6.5D-15, 1.2D+00, r^2= 1.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.957038 4 C d -2 10 0.137710 1 O d -2
+ 24 0.137710 2 O d -2 13 -0.118715 1 O d 1
+ 27 0.118715 2 O d 1 38 -0.083115 3 C d -2
+ 3 -0.063467 1 O px 17 0.063467 2 O px
+ 7 0.053263 1 O px 21 -0.053263 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.178604D+00 Symmetry=a1
+ MO Center= -3.9D-17, 8.3D-13, -2.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.763900 3 C s 48 -1.426992 4 C s
+ 6 -0.960114 1 O s 20 -0.960114 2 O s
+ 37 0.879734 3 C pz 30 -0.579285 3 C s
+ 2 0.463220 1 O s 16 0.463220 2 O s
+ 14 -0.427616 1 O d 2 28 -0.427616 2 O d 2
+
+ Vector 44 Occ=0.000000D+00 E= 2.183181D+00 Symmetry=b2
+ MO Center= 2.9D-17, -6.9D-13, -4.9D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.831516 3 C py 6 1.665226 1 O s
+ 20 -1.665226 2 O s 2 -0.479064 1 O s
+ 16 0.479064 2 O s 12 0.471472 1 O d 0
+ 26 -0.471472 2 O d 0 39 -0.443649 3 C d -1
+ 9 0.435488 1 O pz 23 -0.435488 2 O pz
+
+ Vector 45 Occ=0.000000D+00 E= 2.208404D+00 Symmetry=b1
+ MO Center= -2.8D-18, 1.1D-12, -4.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.612433 1 O d 1 27 0.612433 2 O d 1
+ 55 0.376536 4 C d 1 10 0.239150 1 O d -2
+ 24 -0.239150 2 O d -2 49 0.146236 4 C px
+ 35 -0.097116 3 C px 45 -0.069923 4 C px
+ 3 0.026656 1 O px 17 0.026656 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.236785D+00 Symmetry=a2
+ MO Center= -1.7D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.514826 1 O d 1 27 -0.514826 2 O d 1
+ 10 0.486034 1 O d -2 24 0.486034 2 O d -2
+ 7 0.056651 1 O px 21 -0.056651 2 O px
+ 3 -0.048736 1 O px 17 0.048736 2 O px
+
+ Vector 47 Occ=0.000000D+00 E= 2.260699D+00 Symmetry=a1
+ MO Center= 2.9D-17, 6.1D-13, -2.5D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.864476 3 C pz 6 1.445393 1 O s
+ 20 1.445393 2 O s 34 -1.258191 3 C s
+ 48 -0.825557 4 C s 8 0.555736 1 O py
+ 22 -0.555736 2 O py 42 0.539611 3 C d 2
+ 12 -0.418826 1 O d 0 26 -0.418826 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.272476D+00 Symmetry=b2
+ MO Center= -2.1D-18, -6.6D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.556365 3 C py 6 3.025889 1 O s
+ 20 -3.025889 2 O s 50 -1.919137 4 C py
+ 2 -1.049685 1 O s 16 1.049685 2 O s
+ 8 0.663681 1 O py 22 0.663681 2 O py
+ 58 -0.661663 5 H s 60 0.661663 6 H s
+
+ Vector 49 Occ=0.000000D+00 E= 2.424018D+00 Symmetry=b2
+ MO Center= 2.2D-17, -5.9D-15, -5.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.070491 3 C py 6 0.576811 1 O s
+ 20 -0.576811 2 O s 14 0.435306 1 O d 2
+ 28 -0.435306 2 O d 2 39 -0.409866 3 C d -1
+ 11 0.388711 1 O d -1 25 0.388711 2 O d -1
+ 50 -0.345517 4 C py 4 0.342750 1 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.466182D+00 Symmetry=a1
+ MO Center= -5.2D-18, -7.8D-14, 5.0D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.069833 4 C s 56 -0.680109 4 C d 2
+ 44 -0.468597 4 C s 57 -0.351995 5 H s
+ 59 -0.351995 6 H s 42 -0.346475 3 C d 2
+ 12 -0.321146 1 O d 0 26 -0.321146 2 O d 0
+ 54 0.311499 4 C d 0 51 -0.298069 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.518089D+00 Symmetry=b1
+ MO Center= -3.3D-21, -1.6D-14, 1.5D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.710596 4 C d 1 35 -0.585077 3 C px
+ 10 0.437597 1 O d -2 24 -0.437597 2 O d -2
+ 13 -0.371450 1 O d 1 27 -0.371450 2 O d 1
+ 7 0.336776 1 O px 21 0.336776 2 O px
+ 31 -0.296437 3 C px 49 0.282555 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.552827D+00 Symmetry=b2
+ MO Center= 2.1D-18, 2.1D-15, 6.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.811520 3 C py 6 1.363213 1 O s
+ 20 -1.363213 2 O s 50 -1.197630 4 C py
+ 53 -0.767112 4 C d -1 57 -0.641507 5 H s
+ 59 0.641507 6 H s 2 -0.493522 1 O s
+ 16 0.493522 2 O s 9 0.448508 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.643925D+00 Symmetry=a1
+ MO Center= -1.9D-17, -3.1D-14, 7.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.682454 4 C d 2 54 0.596030 4 C d 0
+ 51 -0.554453 4 C pz 37 -0.456921 3 C pz
+ 33 -0.437862 3 C pz 42 -0.405264 3 C d 2
+ 57 0.392577 5 H s 59 0.392577 6 H s
+ 30 -0.366378 3 C s 6 -0.280208 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.907466D+00 Symmetry=a1
+ MO Center= 1.0D-16, -4.1D-15, 4.8D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.933223 4 C s 34 -2.413999 3 C s
+ 37 -1.954935 3 C pz 51 -1.341041 4 C pz
+ 54 0.856878 4 C d 0 42 0.600985 3 C d 2
+ 33 -0.566417 3 C pz 40 -0.433372 3 C d 0
+ 6 -0.411045 1 O s 20 -0.411045 2 O s
+
+ Vector 55 Occ=0.000000D+00 E= 2.974084D+00 Symmetry=b1
+ MO Center= -1.8D-18, -3.2D-14, -7.9D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.942655 3 C d 1 10 -0.542572 1 O d -2
+ 24 0.542572 2 O d -2 55 0.527648 4 C d 1
+ 7 -0.226531 1 O px 21 -0.226531 2 O px
+ 35 0.179070 3 C px 31 0.139261 3 C px
+ 45 0.099116 4 C px 13 0.075041 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.068969D+00 Symmetry=a2
+ MO Center= -6.9D-24, 6.4D-15, -3.6D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.014000 3 C d -2 10 0.520533 1 O d -2
+ 24 0.520533 2 O d -2 13 -0.439713 1 O d 1
+ 27 0.439713 2 O d 1 7 0.238376 1 O px
+ 21 -0.238376 2 O px 52 -0.142782 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.241189D+00 Symmetry=b2
+ MO Center= -2.0D-19, 1.2D-13, -3.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.327143 1 O s 20 -2.327143 2 O s
+ 36 1.871058 3 C py 32 1.037172 3 C py
+ 2 -0.873417 1 O s 8 0.870630 1 O py
+ 16 0.873417 2 O s 22 0.870630 2 O py
+ 9 0.814339 1 O pz 23 -0.814339 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.319168D+00 Symmetry=a1
+ MO Center= 3.6D-17, -2.5D-13, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 -2.358649 3 C s 6 2.170915 1 O s
+ 20 2.170915 2 O s 30 -1.446019 3 C s
+ 8 1.147043 1 O py 22 -1.147043 2 O py
+ 37 0.892557 3 C pz 14 -0.659475 1 O d 2
+ 28 -0.659475 2 O d 2 2 -0.630098 1 O s
+
+ Vector 59 Occ=0.000000D+00 E= 3.503471D+00 Symmetry=b2
+ MO Center= 2.3D-21, 1.0D-13, -2.2D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.389937 1 O s 20 -1.389937 2 O s
+ 39 -1.249698 3 C d -1 36 0.964254 3 C py
+ 32 0.915898 3 C py 8 0.709259 1 O py
+ 22 0.709259 2 O py 53 -0.611349 4 C d -1
+ 14 -0.543258 1 O d 2 28 0.543258 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.566307D+00 Symmetry=a1
+ MO Center= 1.4D-18, 5.8D-15, -2.4D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.112163 3 C d 0 42 0.709300 3 C d 2
+ 11 0.582772 1 O d -1 25 -0.582772 2 O d -1
+ 37 -0.574353 3 C pz 54 -0.509874 4 C d 0
+ 33 0.468910 3 C pz 48 0.444834 4 C s
+ 9 0.427732 1 O pz 23 0.427732 2 O pz
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12683171
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.595851980348 0.000000000000 0.000000000000
+ 0.000000000000 161.427547924376 0.000000000000
+ 0.000000000000 0.000000000000 147.168304055972
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 0 1 0.624064 0.371745 0.371745 -0.119426
+
+ 2 2 0 0 -21.026508 -10.513254 -10.513254 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000
+ 2 0 2 0 -28.482468 -52.561373 -52.561373 76.640278
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.290085 -61.148058 -61.148058 94.006031
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-9.6D-06 hess= 5.4D-06 energy= -226.757554 mode=accept
+ new step= 1.00 predicted energy= -226.757554
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 3
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11099694 -0.71878792
+ 2 o 8.0000 0.00000000 1.11099694 -0.71878792
+ 3 c 6.0000 0.00000000 0.00000000 -0.06905027
+ 4 c 6.0000 0.00000000 0.00000000 1.34131701
+ 5 h 1.0000 0.00000000 -0.92532142 1.90190441
+ 6 h 1.0000 0.00000000 0.92532142 1.90190441
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7705549672
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1194258524
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09947979 -1.35831221 1.720
+ 2 0.00000000 2.09947979 -1.35831221 1.720
+ 3 0.00000000 0.00000000 -0.13048609 2.000
+ 4 0.00000000 0.00000000 2.53472161 2.000
+ 5 0.00000000 -1.74860394 3.59407818 1.300
+ 6 0.00000000 1.74860394 3.59407818 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.056 angstrom**2
+ molecular volume = 68.508 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+
+ The DFT is already converged
+
+ Total DFT energy = -226.757553980566
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ new potential
+
+
+
+ charge = -2.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.099480 -1.358312 0.000000 0.000533 -0.000035
+ 2 o 0.000000 2.099480 -1.358312 0.000000 -0.000533 -0.000035
+ 3 c 0.000000 0.000000 -0.130486 0.000000 0.000000 0.000086
+ 4 c 0.000000 0.000000 2.534722 0.000000 0.000000 -0.000081
+ 5 h 0.000000 -1.748604 3.594078 0.000000 0.000024 0.000032
+ 6 h 0.000000 1.748604 3.594078 0.000000 -0.000024 0.000032
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.05 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.05 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -226.75755398 -4.2D-06 0.00044 0.00018 0.00102 0.00227 14.3
+ ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28704 -0.00044
+ 2 Stretch 2 3 1.28704 -0.00044
+ 3 Stretch 3 4 1.41037 -0.00002
+ 4 Stretch 4 5 1.08189 -0.00000
+ 5 Stretch 4 6 1.08189 -0.00000
+ 6 Bend 1 3 2 119.35976 -0.00026
+ 7 Bend 1 3 4 120.32012 0.00013
+ 8 Bend 2 3 4 120.32012 0.00013
+ 9 Bend 3 4 5 121.20873 0.00001
+ 10 Bend 3 4 6 121.20873 0.00001
+ 11 Bend 5 4 6 117.58253 -0.00003
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10100327 -1.35736255 1.720
+ 2 0.00000000 2.10100327 -1.35736255 1.720
+ 3 0.00000000 0.00000000 -0.13099949 2.000
+ 4 0.00000000 0.00000000 2.53441193 2.000
+ 5 0.00000000 -1.74864646 3.59354007 1.300
+ 6 0.00000000 1.74864646 3.59354007 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 88.061 angstrom**2
+ molecular volume = 68.510 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ Caching 1-el integrals
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Time after variat. SCF: 14.4
+ Time prior to 1st pass: 14.4
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ Memory utilization after 1st SCF pass:
+ Heap Space remaining (MW): 25.74 25744716
+ Stack Space remaining (MW): 26.21 26213924
+
+ convergence iter energy DeltaE RMS-Dens Diis-err time
+ ---------------- ----- ----------------- --------- --------- --------- ------
+ COSMO solvation phase
+ d= 0,ls=0.0,diis 1 -226.7575540128 -3.32D+02 3.11D-05 4.34D-06 14.8
+ d= 0,ls=0.0,diis 2 -226.7575546314 -6.19D-07 1.20D-05 3.14D-07 15.1
+ d= 0,ls=0.0,diis 3 -226.7575547249 -9.35D-08 3.55D-06 3.39D-08 15.4
+
+
+ Total DFT energy = -226.757554724861
+ One electron energy = -548.256847622323
+ Coulomb energy = 231.986571270619
+ Exchange-Corr. energy = -28.163769593281
+ Nuclear repulsion energy = 104.752205450695
+
+ COSMO energy = 12.924285769428
+
+ Numeric. integr. density = 0.000000000000
+
+ Total iterative time = 1.0s
+
+
+ COSMO solvation results
+ -----------------------
+
+ skipped: no gas phase energy
+ sol phase energy = -226.757554724861
+
+ Occupations of the irreducible representations
+ ----------------------------------------------
+
+ irrep alpha beta
+ -------- -------- --------
+ a1 8.0 8.0
+ a2 1.0 1.0
+ b1 2.0 2.0
+ b2 5.0 5.0
+
+
+ DFT Final Molecular Orbital Analysis
+ ------------------------------------
+
+ Vector 1 Occ=2.000000D+00 E=-2.040568D+01 Symmetry=b2
+ MO Center= -1.5D-49, -6.6D-18, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704196 1 O s 15 -0.704196 2 O s
+
+ Vector 2 Occ=2.000000D+00 E=-2.040562D+01 Symmetry=a1
+ MO Center= 4.8D-37, -5.9D-16, -7.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 1 0.704177 1 O s 15 0.704177 2 O s
+
+ Vector 3 Occ=2.000000D+00 E=-1.124536D+01 Symmetry=a1
+ MO Center= -9.3D-20, 2.8D-17, -6.9D-02, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 29 0.996229 3 C s
+
+ Vector 4 Occ=2.000000D+00 E=-1.109172D+01 Symmetry=a1
+ MO Center= -5.9D-19, -7.8D-18, 1.3D+00, r^2= 2.7D-02
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 43 0.996075 4 C s
+
+ Vector 5 Occ=2.000000D+00 E=-1.275421D+00 Symmetry=a1
+ MO Center= -4.5D-16, 9.3D-15, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297303 1 O s 20 0.297303 2 O s
+ 2 0.284620 1 O s 16 0.284620 2 O s
+ 30 0.238912 3 C s 1 -0.133566 1 O s
+ 15 -0.133566 2 O s 29 -0.126556 3 C s
+ 33 -0.091225 3 C pz 4 0.080437 1 O py
+
+ Vector 6 Occ=2.000000D+00 E=-1.164394D+00 Symmetry=b2
+ MO Center= -1.5D-31, -9.5D-15, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366867 1 O s 20 -0.366867 2 O s
+ 2 0.326564 1 O s 16 -0.326564 2 O s
+ 32 -0.224314 3 C py 1 -0.153487 1 O s
+ 15 0.153487 2 O s 4 0.047644 1 O py
+ 18 0.047644 2 O py 5 0.042876 1 O pz
+
+ Vector 7 Occ=2.000000D+00 E=-8.641639D-01 Symmetry=a1
+ MO Center= -4.5D-16, 1.1D-15, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323099 4 C s 48 0.317633 4 C s
+ 33 0.216500 3 C pz 43 -0.179420 4 C s
+ 30 0.160758 3 C s 6 -0.132955 1 O s
+ 20 -0.132955 2 O s 57 0.116048 5 H s
+ 59 0.116048 6 H s 34 0.100107 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269796D-01 Symmetry=a1
+ MO Center= -2.4D-16, 4.7D-15, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272158 3 C s 47 -0.220082 4 C pz
+ 6 -0.210920 1 O s 20 -0.210920 2 O s
+ 4 0.201063 1 O py 18 -0.201063 2 O py
+ 48 -0.161053 4 C s 34 0.157472 3 C s
+ 8 0.153003 1 O py 22 -0.153003 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.359402D-01 Symmetry=a1
+ MO Center= -2.6D-15, 7.3D-14, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330344 3 C pz 4 -0.265806 1 O py
+ 18 0.265806 2 O py 47 -0.258121 4 C pz
+ 8 -0.196619 1 O py 22 0.196619 2 O py
+ 51 -0.152819 4 C pz 6 0.115516 1 O s
+ 20 0.115516 2 O s 57 -0.107571 5 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.336898D-01 Symmetry=b2
+ MO Center= -7.9D-17, -8.1D-14, 6.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284766 3 C py 46 0.236980 4 C py
+ 5 -0.226220 1 O pz 19 0.226220 2 O pz
+ 9 -0.174476 1 O pz 23 0.174476 2 O pz
+ 4 -0.170584 1 O py 18 -0.170584 2 O py
+ 50 0.153612 4 C py 6 0.145949 1 O s
+
+ Vector 11 Occ=2.000000D+00 E=-4.868743D-01 Symmetry=b1
+ MO Center= 3.5D-15, -2.1D-15, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324192 1 O px 17 0.324192 2 O px
+ 31 0.289252 3 C px 7 0.245917 1 O px
+ 21 0.245917 2 O px 35 0.174995 3 C px
+ 45 0.117754 4 C px 49 0.089417 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.569711D-01 Symmetry=b2
+ MO Center= 3.2D-16, 4.1D-15, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313023 4 C py 58 -0.244888 5 H s
+ 60 0.244888 6 H s 32 -0.217562 3 C py
+ 4 0.203322 1 O py 18 0.203322 2 O py
+ 57 -0.201016 5 H s 59 0.201016 6 H s
+ 8 0.161173 1 O py 22 0.161173 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.420666D-01 Symmetry=a1
+ MO Center= 1.0D-16, -1.2D-15, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384561 1 O pz 19 0.384561 2 O pz
+ 9 0.338885 1 O pz 23 0.338885 2 O pz
+ 48 -0.270915 4 C s 47 0.230816 4 C pz
+ 33 -0.197386 3 C pz 51 0.139149 4 C pz
+ 58 0.113659 5 H s 60 0.113659 6 H s
+
+ Vector 14 Occ=2.000000D+00 E=-3.354653D-01 Symmetry=a2
+ MO Center= -1.2D-16, 8.6D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428558 1 O px 17 -0.428558 2 O px
+ 7 0.392001 1 O px 21 -0.392001 2 O px
+ 38 -0.041351 3 C d -2
+
+ Vector 15 Occ=2.000000D+00 E=-3.218208D-01 Symmetry=b2
+ MO Center= -1.6D-16, -2.9D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316487 1 O py 5 -0.315085 1 O pz
+ 18 0.316487 2 O py 19 0.315085 2 O pz
+ 8 0.286560 1 O py 22 0.286560 2 O py
+ 9 -0.259527 1 O pz 23 0.259527 2 O pz
+ 36 0.108092 3 C py 46 -0.080612 4 C py
+
+ Vector 16 Occ=2.000000D+00 E=-2.135010D-01 Symmetry=b1
+ MO Center= 3.0D-18, 6.1D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555236 4 C px 45 0.441967 4 C px
+ 3 -0.188991 1 O px 7 -0.188487 1 O px
+ 17 -0.188991 2 O px 21 -0.188487 2 O px
+ 31 0.107386 3 C px 35 0.043748 3 C px
+ 41 -0.037287 3 C d 1
+
+ Vector 17 Occ=0.000000D+00 E= 3.348038D-01 Symmetry=a1
+ MO Center= -5.5D-17, 3.2D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969555 4 C s 58 -1.560895 5 H s
+ 60 -1.560895 6 H s 51 0.953180 4 C pz
+ 37 0.239912 3 C pz 47 0.190196 4 C pz
+ 6 0.167278 1 O s 20 0.167278 2 O s
+ 43 -0.124023 4 C s 44 0.092694 4 C s
+
+ Vector 18 Occ=0.000000D+00 E= 3.530076D-01 Symmetry=b1
+ MO Center= 1.4D-15, 1.9D-15, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910456 3 C px 49 -0.588132 4 C px
+ 31 0.497077 3 C px 7 -0.406171 1 O px
+ 21 -0.406171 2 O px 3 -0.233701 1 O px
+ 17 -0.233701 2 O px 45 -0.166511 4 C px
+ 55 0.036113 4 C d 1
+
+ Vector 19 Occ=0.000000D+00 E= 3.796524D-01 Symmetry=b2
+ MO Center= 9.0D-18, 8.3D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.902263 5 H s 60 -1.902263 6 H s
+ 50 1.892325 4 C py 36 -0.538966 3 C py
+ 46 0.328127 4 C py 6 -0.212749 1 O s
+ 20 0.212749 2 O s 5 0.068101 1 O pz
+ 19 -0.068101 2 O pz 32 0.063440 3 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.376157D-01 Symmetry=a1
+ MO Center= -9.5D-16, 2.4D-15, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.469363 3 C s 51 2.305081 4 C pz
+ 48 -1.938960 4 C s 6 -0.891366 1 O s
+ 20 -0.891366 2 O s 37 0.816592 3 C pz
+ 8 -0.515951 1 O py 22 0.515951 2 O py
+ 9 -0.350343 1 O pz 23 -0.350343 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.487349D-01 Symmetry=a1
+ MO Center= 2.7D-17, -5.2D-16, -4.3D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.039073 3 C pz 48 -2.526143 4 C s
+ 51 1.817685 4 C pz 6 1.346570 1 O s
+ 20 1.346570 2 O s 8 0.839122 1 O py
+ 22 -0.839122 2 O py 33 0.285551 3 C pz
+ 30 0.243392 3 C s 34 -0.221582 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.071228D-01 Symmetry=b2
+ MO Center= 2.8D-17, -3.2D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.267135 3 C py 6 1.859996 1 O s
+ 20 -1.859996 2 O s 50 -1.334867 4 C py
+ 58 -0.815242 5 H s 60 0.815242 6 H s
+ 9 0.711253 1 O pz 23 -0.711253 2 O pz
+ 8 0.543639 1 O py 22 0.543639 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519852D-01 Symmetry=b1
+ MO Center= 2.0D-15, 4.5D-16, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913216 3 C px 31 -0.760056 3 C px
+ 45 -0.721693 4 C px 49 0.460726 4 C px
+ 3 -0.109911 1 O px 17 -0.109911 2 O px
+ 7 -0.102975 1 O px 21 -0.102975 2 O px
+ 10 -0.039129 1 O d -2 24 0.039129 2 O d -2
+
+ Vector 24 Occ=0.000000D+00 E= 9.217440D-01 Symmetry=a1
+ MO Center= -1.6D-15, 2.8D-14, 2.8D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.390785 4 C s 37 1.327817 3 C pz
+ 30 0.856456 3 C s 34 -0.564041 3 C s
+ 33 -0.494447 3 C pz 6 0.441279 1 O s
+ 20 0.441279 2 O s 51 -0.411132 4 C pz
+ 47 0.395241 4 C pz 57 0.304901 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.354653D-01 Symmetry=a1
+ MO Center= -8.5D-16, 1.2D-16, 7.9D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.664230 3 C pz 34 0.843167 3 C s
+ 51 0.791905 4 C pz 33 -0.713058 3 C pz
+ 44 -0.663743 4 C s 30 -0.439831 3 C s
+ 57 -0.439168 5 H s 59 -0.439168 6 H s
+ 6 0.287953 1 O s 20 0.287953 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366670D-01 Symmetry=b1
+ MO Center= -5.5D-16, 4.2D-16, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.210707 3 C px 49 -1.174445 4 C px
+ 45 0.849870 4 C px 31 -0.714615 3 C px
+ 7 -0.129986 1 O px 21 -0.129986 2 O px
+ 3 -0.070757 1 O px 17 -0.070757 2 O px
+ 41 -0.055194 3 C d 1 10 -0.039562 1 O d -2
+
+ Vector 27 Occ=0.000000D+00 E= 9.742465D-01 Symmetry=b2
+ MO Center= -5.1D-17, 1.5D-14, -4.3D-02, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 1.036824 3 C py 36 -0.749659 3 C py
+ 50 -0.640590 4 C py 58 -0.437248 5 H s
+ 60 0.437248 6 H s 46 0.227087 4 C py
+ 6 -0.219069 1 O s 20 0.219069 2 O s
+ 8 0.208922 1 O py 22 0.208922 2 O py
+
+ Vector 28 Occ=0.000000D+00 E= 9.892994D-01 Symmetry=a1
+ MO Center= 5.0D-16, -3.1D-14, 3.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 0.964904 3 C pz 47 0.779038 4 C pz
+ 34 0.772267 3 C s 30 -0.676509 3 C s
+ 44 -0.559538 4 C s 48 -0.449252 4 C s
+ 33 0.401430 3 C pz 8 0.252378 1 O py
+ 22 -0.252378 2 O py 51 -0.250488 4 C pz
+
+ Vector 29 Occ=0.000000D+00 E= 1.116882D+00 Symmetry=b2
+ MO Center= 9.0D-18, -5.7D-16, 1.2D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.760101 3 C py 50 -2.771327 4 C py
+ 6 1.274080 1 O s 20 -1.274080 2 O s
+ 58 -0.949548 5 H s 60 0.949548 6 H s
+ 46 0.656314 4 C py 9 0.643802 1 O pz
+ 23 -0.643802 2 O pz 8 0.575710 1 O py
+
+ Vector 30 Occ=0.000000D+00 E= 1.231953D+00 Symmetry=b2
+ MO Center= -3.5D-18, 7.8D-14, 9.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 2.170191 4 C py 58 1.465044 5 H s
+ 60 -1.465044 6 H s 46 -0.991544 4 C py
+ 36 -0.768423 3 C py 8 0.432092 1 O py
+ 22 0.432092 2 O py 57 -0.385446 5 H s
+ 59 0.385446 6 H s 32 0.306156 3 C py
+
+ Vector 31 Occ=0.000000D+00 E= 1.246892D+00 Symmetry=a1
+ MO Center= -4.8D-16, -3.6D-14, -6.8D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 1.135600 3 C s 48 -1.080199 4 C s
+ 8 -0.891838 1 O py 22 0.891838 2 O py
+ 4 0.588367 1 O py 18 -0.588367 2 O py
+ 44 0.497952 4 C s 9 -0.383486 1 O pz
+ 23 -0.383486 2 O pz 30 0.355337 3 C s
+
+ Vector 32 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=a1
+ MO Center= -2.6D-16, -1.8D-14, 1.3D+00, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 3.171620 3 C s 51 1.753362 4 C pz
+ 37 1.324657 3 C pz 48 -0.949669 4 C s
+ 58 -0.931927 5 H s 60 -0.931927 6 H s
+ 30 -0.825824 3 C s 47 -0.652879 4 C pz
+ 57 0.650944 5 H s 59 0.650944 6 H s
+
+ Vector 33 Occ=0.000000D+00 E= 1.326938D+00 Symmetry=a1
+ MO Center= 3.3D-16, -2.2D-14, 3.7D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.005360 4 C s 34 -2.800480 3 C s
+ 44 -1.605439 4 C s 37 -0.907514 3 C pz
+ 30 0.874339 3 C s 51 -0.816924 4 C pz
+ 58 -0.645432 5 H s 60 -0.645432 6 H s
+ 9 -0.369731 1 O pz 23 -0.369731 2 O pz
+
+ Vector 34 Occ=0.000000D+00 E= 1.332724D+00 Symmetry=a2
+ MO Center= 3.2D-22, -8.5D-17, -7.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.775957 1 O px 21 -0.775957 2 O px
+ 3 -0.694468 1 O px 17 0.694468 2 O px
+ 38 0.067898 3 C d -2 10 -0.046092 1 O d -2
+ 24 -0.046092 2 O d -2 52 -0.042202 4 C d -2
+
+ Vector 35 Occ=0.000000D+00 E= 1.408229D+00 Symmetry=b2
+ MO Center= 3.5D-17, 6.0D-14, -3.4D-01, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.253593 3 C py 8 -0.667268 1 O py
+ 22 -0.667268 2 O py 4 0.487178 1 O py
+ 18 0.487178 2 O py 9 0.472262 1 O pz
+ 23 -0.472262 2 O pz 50 -0.470422 4 C py
+ 6 0.444302 1 O s 20 -0.444302 2 O s
+
+ Vector 36 Occ=0.000000D+00 E= 1.414701D+00 Symmetry=b1
+ MO Center= 5.8D-15, 9.8D-16, -7.0D-01, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 7 0.986144 1 O px 21 0.986144 2 O px
+ 35 -0.983250 3 C px 3 -0.686149 1 O px
+ 17 -0.686149 2 O px 49 0.256527 4 C px
+ 31 0.234396 3 C px 55 -0.054646 4 C d 1
+ 13 0.044771 1 O d 1 27 0.044771 2 O d 1
+
+ Vector 37 Occ=0.000000D+00 E= 1.443561D+00 Symmetry=a1
+ MO Center= -6.0D-15, -4.4D-14, 3.9D-02, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 4.736989 4 C s 34 -3.709641 3 C s
+ 37 -2.995381 3 C pz 51 -1.129522 4 C pz
+ 9 1.018351 1 O pz 23 1.018351 2 O pz
+ 44 -0.987520 4 C s 30 0.831871 3 C s
+ 58 -0.550482 5 H s 60 -0.550482 6 H s
+
+ Vector 38 Occ=0.000000D+00 E= 1.499126D+00 Symmetry=b2
+ MO Center= 7.6D-18, -1.3D-14, 6.3D-02, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.709653 4 C py 36 -1.222459 3 C py
+ 5 -0.563108 1 O pz 19 0.563108 2 O pz
+ 57 0.562431 5 H s 59 -0.562431 6 H s
+ 9 0.557116 1 O pz 23 -0.557116 2 O pz
+ 6 -0.471331 1 O s 20 0.471331 2 O s
+
+ Vector 39 Occ=0.000000D+00 E= 1.740276D+00 Symmetry=b1
+ MO Center= 1.2D-16, 6.8D-14, 2.2D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.605812 3 C d 1 55 -0.475229 4 C d 1
+ 10 0.263721 1 O d -2 24 -0.263721 2 O d -2
+ 35 0.214818 3 C px 7 -0.158568 1 O px
+ 21 -0.158568 2 O px 45 0.154904 4 C px
+ 49 -0.068839 4 C px 31 -0.064513 3 C px
+
+ Vector 40 Occ=0.000000D+00 E= 1.792189D+00 Symmetry=a2
+ MO Center= 8.9D-23, -1.8D-14, -2.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 0.604945 3 C d -2 13 0.283477 1 O d 1
+ 27 -0.283477 2 O d 1 10 -0.255957 1 O d -2
+ 24 -0.255957 2 O d -2 52 0.255912 4 C d -2
+ 3 0.092411 1 O px 17 -0.092411 2 O px
+ 7 0.081600 1 O px 21 -0.081600 2 O px
+
+ Vector 41 Occ=0.000000D+00 E= 1.951363D+00 Symmetry=a1
+ MO Center= -2.0D-17, -1.1D-15, -5.2D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.888374 3 C pz 6 2.436588 1 O s
+ 20 2.436588 2 O s 48 -1.917490 4 C s
+ 2 -1.108695 1 O s 16 -1.108695 2 O s
+ 51 1.106667 4 C pz 8 0.980837 1 O py
+ 22 -0.980837 2 O py 34 -0.542567 3 C s
+
+ Vector 42 Occ=0.000000D+00 E= 2.096643D+00 Symmetry=a2
+ MO Center= 2.6D-22, 7.0D-15, 1.2D+00, r^2= 1.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 52 0.957116 4 C d -2 10 0.138084 1 O d -2
+ 24 0.138084 2 O d -2 13 -0.118051 1 O d 1
+ 27 0.118051 2 O d 1 38 -0.082999 3 C d -2
+ 3 -0.063460 1 O px 17 0.063460 2 O px
+ 7 0.053293 1 O px 21 -0.053293 2 O px
+
+ Vector 43 Occ=0.000000D+00 E= 2.178828D+00 Symmetry=a1
+ MO Center= -1.1D-16, 9.5D-13, -2.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 2.768028 3 C s 48 -1.427714 4 C s
+ 6 -0.961215 1 O s 20 -0.961215 2 O s
+ 37 0.878706 3 C pz 30 -0.580581 3 C s
+ 2 0.462284 1 O s 16 0.462284 2 O s
+ 14 -0.427852 1 O d 2 28 -0.427852 2 O d 2
+
+ Vector 44 Occ=0.000000D+00 E= 2.182811D+00 Symmetry=b2
+ MO Center= -1.4D-17, -7.5D-13, -4.9D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.834575 3 C py 6 1.668111 1 O s
+ 20 -1.668111 2 O s 2 -0.480185 1 O s
+ 16 0.480185 2 O s 12 0.471453 1 O d 0
+ 26 -0.471453 2 O d 0 39 -0.444160 3 C d -1
+ 9 0.436115 1 O pz 23 -0.436115 2 O pz
+
+ Vector 45 Occ=0.000000D+00 E= 2.208521D+00 Symmetry=b1
+ MO Center= 1.2D-17, 1.2D-12, -4.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.612871 1 O d 1 27 0.612871 2 O d 1
+ 55 0.376202 4 C d 1 10 0.238314 1 O d -2
+ 24 -0.238314 2 O d -2 49 0.146249 4 C px
+ 35 -0.097093 3 C px 45 -0.069948 4 C px
+ 3 0.026598 1 O px 17 0.026598 2 O px
+
+ Vector 46 Occ=0.000000D+00 E= 2.236461D+00 Symmetry=a2
+ MO Center= -1.1D-22, -1.2D-12, -7.3D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 13 0.515511 1 O d 1 27 -0.515511 2 O d 1
+ 10 0.485287 1 O d -2 24 0.485287 2 O d -2
+ 7 0.056345 1 O px 21 -0.056345 2 O px
+ 3 -0.048463 1 O px 17 0.048463 2 O px
+
+ Vector 47 Occ=0.000000D+00 E= 2.260718D+00 Symmetry=a1
+ MO Center= -1.5D-15, 6.9D-13, -2.5D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.861267 3 C pz 6 1.437492 1 O s
+ 20 1.437492 2 O s 34 -1.247523 3 C s
+ 48 -0.825621 4 C s 8 0.553461 1 O py
+ 22 -0.553461 2 O py 42 0.538553 3 C d 2
+ 12 -0.418295 1 O d 0 26 -0.418295 2 O d 0
+
+ Vector 48 Occ=0.000000D+00 E= 2.272454D+00 Symmetry=b2
+ MO Center= 5.1D-17, -7.7D-13, -4.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.551038 3 C py 6 3.022242 1 O s
+ 20 -3.022242 2 O s 50 -1.916729 4 C py
+ 2 -1.050062 1 O s 16 1.050062 2 O s
+ 8 0.665498 1 O py 22 0.665498 2 O py
+ 58 -0.660696 5 H s 60 0.660696 6 H s
+
+ Vector 49 Occ=0.000000D+00 E= 2.422215D+00 Symmetry=b2
+ MO Center= -4.2D-17, -8.9D-15, -5.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.093968 3 C py 6 0.596578 1 O s
+ 20 -0.596578 2 O s 14 0.436889 1 O d 2
+ 28 -0.436889 2 O d 2 39 -0.410367 3 C d -1
+ 11 0.388124 1 O d -1 25 0.388124 2 O d -1
+ 50 -0.358819 4 C py 4 0.341921 1 O py
+
+ Vector 50 Occ=0.000000D+00 E= 2.466308D+00 Symmetry=a1
+ MO Center= -6.9D-15, -7.5D-14, 5.0D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.068578 4 C s 56 -0.679105 4 C d 2
+ 44 -0.468653 4 C s 57 -0.351463 5 H s
+ 59 -0.351463 6 H s 42 -0.346995 3 C d 2
+ 12 -0.321536 1 O d 0 26 -0.321536 2 O d 0
+ 54 0.311803 4 C d 0 51 -0.298630 4 C pz
+
+ Vector 51 Occ=0.000000D+00 E= 2.518002D+00 Symmetry=b1
+ MO Center= 8.4D-15, -1.6D-14, 1.5D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 55 0.710294 4 C d 1 35 -0.585100 3 C px
+ 10 0.438471 1 O d -2 24 -0.438471 2 O d -2
+ 13 -0.370705 1 O d 1 27 -0.370705 2 O d 1
+ 7 0.336815 1 O px 21 0.336815 2 O px
+ 31 -0.296181 3 C px 49 0.282417 4 C px
+
+ Vector 52 Occ=0.000000D+00 E= 2.552909D+00 Symmetry=b2
+ MO Center= 4.7D-18, 7.3D-15, 6.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.809538 3 C py 6 1.362149 1 O s
+ 20 -1.362149 2 O s 50 -1.196398 4 C py
+ 53 -0.767894 4 C d -1 57 -0.641729 5 H s
+ 59 0.641729 6 H s 2 -0.493673 1 O s
+ 16 0.493673 2 O s 9 0.447290 1 O pz
+
+ Vector 53 Occ=0.000000D+00 E= 2.643965D+00 Symmetry=a1
+ MO Center= 1.1D-15, -3.1D-14, 7.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 56 0.683450 4 C d 2 54 0.594836 4 C d 0
+ 51 -0.553108 4 C pz 37 -0.456924 3 C pz
+ 33 -0.436880 3 C pz 42 -0.405344 3 C d 2
+ 57 0.393132 5 H s 59 0.393132 6 H s
+ 30 -0.366539 3 C s 6 -0.280939 1 O s
+
+ Vector 54 Occ=0.000000D+00 E= 2.907335D+00 Symmetry=a1
+ MO Center= -5.9D-17, -1.7D-15, 4.8D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 2.932771 4 C s 34 -2.413365 3 C s
+ 37 -1.954724 3 C pz 51 -1.341038 4 C pz
+ 54 0.857406 4 C d 0 42 0.600318 3 C d 2
+ 33 -0.566587 3 C pz 40 -0.433898 3 C d 0
+ 6 -0.411256 1 O s 20 -0.411256 2 O s
+
+ Vector 55 Occ=0.000000D+00 E= 2.973158D+00 Symmetry=b1
+ MO Center= -3.1D-17, -2.9D-14, -7.9D-02, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 41 0.942177 3 C d 1 10 -0.542196 1 O d -2
+ 24 0.542196 2 O d -2 55 0.528079 4 C d 1
+ 7 -0.226198 1 O px 21 -0.226198 2 O px
+ 35 0.178450 3 C px 31 0.138791 3 C px
+ 45 0.099001 4 C px 13 0.074095 1 O d 1
+
+ Vector 56 Occ=0.000000D+00 E= 3.069030D+00 Symmetry=a2
+ MO Center= 1.0D-23, 4.5D-15, -3.6D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 38 1.013951 3 C d -2 10 0.520894 1 O d -2
+ 24 0.520894 2 O d -2 13 -0.439127 1 O d 1
+ 27 0.439127 2 O d 1 7 0.238248 1 O px
+ 21 -0.238248 2 O px 52 -0.142662 4 C d -2
+
+ Vector 57 Occ=0.000000D+00 E= 3.240744D+00 Symmetry=b2
+ MO Center= 3.4D-19, 1.4D-13, -3.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 2.327367 1 O s 20 -2.327367 2 O s
+ 36 1.872574 3 C py 32 1.037491 3 C py
+ 2 -0.873058 1 O s 8 0.870993 1 O py
+ 16 0.873058 2 O s 22 0.870993 2 O py
+ 9 0.813776 1 O pz 23 -0.813776 2 O pz
+
+ Vector 58 Occ=0.000000D+00 E= 3.318973D+00 Symmetry=a1
+ MO Center= 2.6D-17, -2.6D-13, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 -2.358563 3 C s 6 2.171630 1 O s
+ 20 2.171630 2 O s 30 -1.444449 3 C s
+ 8 1.148342 1 O py 22 -1.148342 2 O py
+ 37 0.894026 3 C pz 14 -0.660265 1 O d 2
+ 28 -0.660265 2 O d 2 2 -0.631109 1 O s
+
+ Vector 59 Occ=0.000000D+00 E= 3.503029D+00 Symmetry=b2
+ MO Center= 2.0D-20, 9.5D-14, -2.1D-02, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 1.387762 1 O s 20 -1.387762 2 O s
+ 39 -1.249054 3 C d -1 36 0.963545 3 C py
+ 32 0.914693 3 C py 8 0.708549 1 O py
+ 22 0.708549 2 O py 53 -0.611511 4 C d -1
+ 14 -0.543211 1 O d 2 28 0.543211 2 O d 2
+
+ Vector 60 Occ=0.000000D+00 E= 3.565792D+00 Symmetry=a1
+ MO Center= 1.8D-18, 3.7D-15, -2.4D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 40 1.111275 3 C d 0 42 0.710167 3 C d 2
+ 11 0.583775 1 O d -1 25 -0.583775 2 O d -1
+ 37 -0.572575 3 C pz 54 -0.509642 4 C d 0
+ 33 0.468993 3 C pz 48 0.443518 4 C s
+ 9 0.427804 1 O pz 23 0.427804 2 O pz
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12649695
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.698261131395 0.000000000000 0.000000000000
+ 0.000000000000 161.324942723465 0.000000000000
+ 0.000000000000 0.000000000000 147.373318407930
+
+ Multipole analysis of the density
+ ---------------------------------
+
+ L x y z total alpha beta nuclear
+ - - - - ----- ----- ---- -------
+ 0 0 0 0 -2.000000 -16.000000 -16.000000 30.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 1 0 0 1 0.621763 0.366005 0.366005 -0.110246
+
+ 2 2 0 0 -21.027310 -10.513655 -10.513655 0.000000
+ 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.492710 -52.617838 -52.617838 76.742965
+ 2 0 1 1 0.000000 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.286705 -61.117561 -61.117561 93.948418
+
+
+ Parallel integral file used 12 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-1.7D-06 hess= 1.0D-06 energy= -226.757555 mode=accept
+ new step= 1.00 predicted energy= -226.757555
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 4
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11180313 -0.71828538
+ 2 o 8.0000 0.00000000 1.11180313 -0.71828538
+ 3 c 6.0000 0.00000000 0.00000000 -0.06932195
+ 4 c 6.0000 0.00000000 0.00000000 1.34115313
+ 5 h 1.0000 0.00000000 -0.92534393 1.90161965
+ 6 h 1.0000 0.00000000 0.92534393 1.90161965
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7522054507
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1102460075
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ NWChem DFT Module
+ -----------------
+
+
+ new potential
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10100327 -1.35736255 1.720
+ 2 0.00000000 2.10100327 -1.35736255 1.720
+ 3 0.00000000 0.00000000 -0.13099949 2.000
+ 4 0.00000000 0.00000000 2.53441193 2.000
+ 5 0.00000000 -1.74864646 3.59354007 1.300
+ 6 0.00000000 1.74864646 3.59354007 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 88.061 angstrom**2
+ molecular volume = 68.510 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+
+ The DFT is already converged
+
+ Total DFT energy = -226.757554724861
+
+
+ General Information
+ -------------------
+ SCF calculation type: DFT
+ Wavefunction type: closed shell.
+ No. of atoms : 6
+ No. of electrons : 32
+ Alpha electrons : 16
+ Beta electrons : 16
+ Charge : -2
+ Spin multiplicity: 1
+ Use of symmetry is: on ; symmetry adaption is: on
+ Maximum number of iterations: 50
+ AO basis - number of functions: 60
+ number of shells: 28
+ Convergence on energy requested: 1.00D-06
+ Convergence on density requested: 1.00D-05
+ Convergence on gradient requested: 5.00D-04
+
+ XC Information
+ --------------
+ Hartree-Fock (Exact) Exchange 1.000
+
+ Convergence Information
+ -----------------------
+ Convergence aids based upon iterative change in
+ total energy or number of iterations.
+ Levelshifting, if invoked, occurs when the
+ HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+ DIIS, if invoked, will attempt to extrapolate
+ using up to (NFOCK): 10 stored Fock matrices.
+
+ Damping( 0%) Levelshifting(0.5) DIIS
+ --------------- ------------------- ---------------
+ dE on: start ASAP start
+ dE off: 2 iters 50 iters 50 iters
+
+
+ Screening Tolerance Information
+ -------------------------------
+ Density screening/tol_rho: 1.00D-10
+ AO Gaussian exp screening on grid/accAOfunc: 14
+ CD Gaussian exp screening on grid/accCDfunc: 20
+ XC Gaussian exp screening on grid/accXCfunc: 20
+ Schwarz screening/accCoul: 1.00D-08
+
+
+
+ NWChem DFT Gradient Module
+ --------------------------
+
+
+ new potential
+
+
+
+ charge = -2.00
+ wavefunction = closed shell
+
+ Using symmetry
+
+
+ DFT ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.101003 -1.357363 0.000000 -0.000117 0.000080
+ 2 o 0.000000 2.101003 -1.357363 0.000000 0.000117 0.000080
+ 3 c 0.000000 0.000000 -0.130999 0.000000 0.000000 -0.000211
+ 4 c 0.000000 0.000000 2.534412 0.000000 0.000000 0.000057
+ 5 h 0.000000 -1.748646 3.593540 0.000000 0.000042 -0.000004
+ 6 h 0.000000 1.748646 3.593540 0.000000 -0.000042 -0.000004
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 16.0
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28735 0.00006
+ 2 Stretch 2 3 1.28735 0.00006
+ 3 Stretch 3 4 1.41048 0.00005
+ 4 Stretch 4 5 1.08184 -0.00004
+ 5 Stretch 4 6 1.08184 -0.00004
+ 6 Bend 1 3 2 119.45548 0.00011
+ 7 Bend 1 3 4 120.27226 -0.00005
+ 8 Bend 2 3 4 120.27226 -0.00005
+ 9 Bend 3 4 5 121.20264 0.00001
+ 10 Bend 3 4 6 121.20264 0.00001
+ 11 Bend 5 4 6 117.59472 -0.00001
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+ ----------------------
+ Optimization converged
+ ----------------------
+
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 4 -226.75755472 -7.4D-07 0.00011 0.00005 0.00064 0.00152 16.0
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28735 0.00006
+ 2 Stretch 2 3 1.28735 0.00006
+ 3 Stretch 3 4 1.41048 0.00005
+ 4 Stretch 4 5 1.08184 -0.00004
+ 5 Stretch 4 6 1.08184 -0.00004
+ 6 Bend 1 3 2 119.45548 0.00011
+ 7 Bend 1 3 4 120.27226 -0.00005
+ 8 Bend 2 3 4 120.27226 -0.00005
+ 9 Bend 3 4 5 121.20264 0.00001
+ 10 Bend 3 4 6 121.20264 0.00001
+ 11 Bend 5 4 6 117.59472 -0.00001
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11180313 -0.71828538
+ 2 o 8.0000 0.00000000 1.11180313 -0.71828538
+ 3 c 6.0000 0.00000000 0.00000000 -0.06932195
+ 4 c 6.0000 0.00000000 0.00000000 1.34115313
+ 5 h 1.0000 0.00000000 -0.92534393 1.90161965
+ 6 h 1.0000 0.00000000 0.92534393 1.90161965
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7522054507
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1102460075
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ Final and change from initial internal coordinates
+ --------------------------------------------------
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Change
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28735 -0.06749
+ 2 Stretch 2 3 1.28735 -0.06749
+ 3 Stretch 3 4 1.41048 0.08169
+ 4 Stretch 4 5 1.08184 0.00924
+ 5 Stretch 4 6 1.08184 0.00924
+ 6 Bend 1 3 2 119.45548 8.07530
+ 7 Bend 1 3 4 120.27226 -4.03765
+ 8 Bend 2 3 4 120.27226 -4.03765
+ 9 Bend 3 4 5 121.20264 1.06010
+ 10 Bend 3 4 6 121.20264 1.06010
+ 11 Bend 5 4 6 117.59472 -2.12021
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.43273 | 1.28735
+ 3 c | 2 o | 2.43273 | 1.28735
+ 4 c | 3 c | 2.66541 | 1.41048
+ 5 h | 4 c | 2.04439 | 1.08184
+ 6 h | 4 c | 2.04439 | 1.08184
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 119.46
+ 1 o | 3 c | 4 c | 120.27
+ 2 o | 3 c | 4 c | 120.27
+ 3 c | 4 c | 5 h | 121.20
+ 3 c | 4 c | 6 h | 121.20
+ 5 h | 4 c | 6 h | 117.59
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+ Task times cpu: 15.8s wall: 15.8s
+
+
+ NWChem Input Module
+ -------------------
+
+
+ old potential
+ -------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+
+ Geometry "geometry" -> " "
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 3 1.35484
+ 2 Stretch 2 3 1.35484
+ 3 Stretch 3 4 1.32879
+ 4 Stretch 4 5 1.07261
+ 5 Stretch 4 6 1.07261
+ 6 Bend 1 3 2 111.38018
+ 7 Bend 1 3 4 124.30991
+ 8 Bend 2 3 4 124.30991
+ 9 Bend 3 4 5 120.14254
+ 10 Bend 3 4 6 120.14254
+ 11 Bend 5 4 6 119.71492
+ 12 Torsion 1 3 4 5 0.00000
+ 13 Torsion 1 3 4 6 180.00000
+ 14 Torsion 2 3 4 5 180.00000
+ 15 Torsion 2 3 4 6 0.00000
+
+
+ XYZ format geometry
+ -------------------
+ 6
+ geometry
+ o 0.00000000 -1.11909860 -0.74663533
+ o 0.00000000 1.11909860 -0.74663533
+ c 0.00000000 0.00000000 0.01704568
+ c 0.00000000 0.00000000 1.34583332
+ h 0.00000000 -0.92756722 1.88444570
+ h 0.00000000 0.92756722 1.88444570
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.56028 | 1.35484
+ 3 c | 2 o | 2.56028 | 1.35484
+ 4 c | 3 c | 2.51104 | 1.32879
+ 5 h | 4 c | 2.02693 | 1.07261
+ 6 h | 4 c | 2.02693 | 1.07261
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 111.38
+ 1 o | 3 c | 4 c | 124.31
+ 2 o | 3 c | 4 c | 124.31
+ 3 c | 4 c | 5 h | 120.14
+ 3 c | 4 c | 6 h | 120.14
+ 5 h | 4 c | 6 h | 119.71
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+ Deleted DRIVER restart files
+
+
+
+ NWChem Geometry Optimization
+ ----------------------------
+
+
+
+
+ old potential
+
+
+ no constraints, skipping 0.
+ maximum gradient threshold (gmax) = 0.000450
+ rms gradient threshold (grms) = 0.000300
+ maximum cartesian step threshold (xmax) = 0.001800
+ rms cartesian step threshold (xrms) = 0.001200
+ fixed trust radius (trust) = 0.300000
+ maximum step size to saddle (sadstp) = 0.100000
+ energy precision (eprec) = 1.0D-07
+ maximum number of steps (nptopt) = 99
+ initial hessian option (inhess) = 0
+ line search option (linopt) = 1
+ hessian update option (modupd) = 1
+ saddle point option (modsad) = 0
+ initial eigen-mode to follow (moddir) = 0
+ initial variable to follow (vardir) = 0
+ follow first negative mode (firstneg) = T
+ apply conjugacy (opcg) = F
+ source of zmatrix = autoz
+
+
+ -------------------
+ Energy Minimization
+ -------------------
+
+
+ Names of Z-matrix variables
+ 1 2 3 4 5
+ 6 7 8 9 10
+ 11 12 13 14 15
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian
+ Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
+
+ --------
+ Step 0
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.11478971 -1.41093619 1.720
+ 2 0.00000000 2.11478971 -1.41093619 1.720
+ 3 0.00000000 0.00000000 0.03221166 2.000
+ 4 0.00000000 0.00000000 2.54325619 2.000
+ 5 0.00000000 -1.75284788 3.56108601 1.300
+ 6 0.00000000 1.75284788 3.56108601 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.928 angstrom**2
+ molecular volume = 70.318 angstrom**3
+ G(cav/disp) = 1.305 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 16.0s
+
+
+ Loading old vectors from job with title :
+
+new potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 16.0s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.503626534559
+ -elcefc- energy = -13.340958159477
+ -efcefc- energy = 0.421414860249
+ -lambda- energy = 0.002749047790
+ -solnrg- energy = -0.415916764669
+ -allefc- energy = -0.837331624918 -0.842829720499
+ -ecos - energy = 12.925041394808
+ Alternative 2
+ -atmefc- energy = 12.503626534559
+ -elcefc- energy = -13.340958159477
+ -solnrg- energy = -0.418665812459
+ -allefc- energy = -0.837331624918
+ -ecos - energy = 12.925041394808
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7267593313 3.91D-01 9.15D-02 16.3
+ Alternative 1
+ -atmefc- energy = 12.549188448742
+ -elcefc- energy = -13.395899690477
+ -efcefc- energy = 0.425969978128
+ -lambda- energy = 0.002614357260
+ -solnrg- energy = -0.420741263608
+ -allefc- energy = -0.846711241735 -0.851939956255
+ -ecos - energy = 12.975158426869
+ Alternative 2
+ -atmefc- energy = 12.549188448742
+ -elcefc- energy = -13.395899690477
+ -solnrg- energy = -0.423355620868
+ -allefc- energy = -0.846711241735
+ -ecos - energy = 12.975158426869
+ 2 -226.7416683802 3.75D-02 2.17D-02 16.7
+ Alternative 1
+ -atmefc- energy = 12.559763318296
+ -elcefc- energy = -13.408913152926
+ -efcefc- energy = 0.427157535583
+ -lambda- energy = 0.002582618268
+ -solnrg- energy = -0.421992299046
+ -allefc- energy = -0.849149834630 -0.854315071166
+ -ecos - energy = 12.986920853880
+ Alternative 2
+ -atmefc- energy = 12.559763318296
+ -elcefc- energy = -13.408913152926
+ -solnrg- energy = -0.424574917315
+ -allefc- energy = -0.849149834630
+ -ecos - energy = 12.986920853880
+ 3 -226.7419966779 4.70D-03 2.84D-03 17.4
+ Alternative 1
+ -atmefc- energy = 12.561853435651
+ -elcefc- energy = -13.411552468204
+ -efcefc- energy = 0.427426912644
+ -lambda- energy = 0.002577396368
+ -solnrg- energy = -0.422272119909
+ -allefc- energy = -0.849699032554 -0.854853825289
+ -ecos - energy = 12.989280348295
+ Alternative 2
+ -atmefc- energy = 12.561853435651
+ -elcefc- energy = -13.411552468204
+ -solnrg- energy = -0.424849516277
+ -allefc- energy = -0.849699032554
+ -ecos - energy = 12.989280348295
+ 4 -226.7420014333 1.11D-03 6.34D-04 18.0
+ Alternative 1
+ -atmefc- energy = 12.562337069011
+ -elcefc- energy = -13.412164443760
+ -efcefc- energy = 0.427489825086
+ -lambda- energy = 0.002576137712
+ -solnrg- energy = -0.422337549663
+ -allefc- energy = -0.849827374749 -0.854979650172
+ -ecos - energy = 12.989826894097
+ Alternative 2
+ -atmefc- energy = 12.562337069011
+ -elcefc- energy = -13.412164443760
+ -solnrg- energy = -0.424913687375
+ -allefc- energy = -0.849827374749
+ -ecos - energy = 12.989826894097
+ 5 -226.7420016860 2.61D-04 1.47D-04 18.7
+ Alternative 1
+ -atmefc- energy = 12.562449775751
+ -elcefc- energy = -13.412307044780
+ -efcefc- energy = 0.427504477020
+ -lambda- energy = 0.002575842506
+ -solnrg- energy = -0.422352792009
+ -allefc- energy = -0.849857269030 -0.855008954041
+ -ecos - energy = 12.989954252771
+ Alternative 2
+ -atmefc- energy = 12.562449775751
+ -elcefc- energy = -13.412307044780
+ -solnrg- energy = -0.424928634515
+ -allefc- energy = -0.849857269030
+ -ecos - energy = 12.989954252771
+ 6 -226.7420016997 6.10D-05 3.48D-05 19.2
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7420016997
+ (electrostatic) solvation energy = 226.7420016997 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.742001699685
+ One-electron energy = -545.843729921464
+ Two-electron energy = 202.738515813596
+ Nuclear repulsion energy = 103.373258155412
+ COSMO energy = 12.989954252771
+
+ Time for solution = 3.3s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.3956
+ 2 -20.3956
+ 3 -11.2400
+ 4 -11.1019
+ 5 -1.2323
+ 6 -1.1212
+ 7 -0.9034
+ 8 -0.6277
+ 9 -0.5379
+ 10 -0.5233
+ 11 -0.4649
+ 12 -0.4362
+ 13 -0.3480
+ 14 -0.3212
+ 15 -0.3007
+ 16 -0.2333
+ 17 0.3322
+ 18 0.3425
+ 19 0.3658
+ 20 0.5364
+ 21 0.5535
+ 22 0.5816
+ 23 0.8395
+ 24 0.8871
+ 25 0.9297
+ 26 0.9313
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.232326D+00 Symmetry=a1
+ MO Center= -4.5D-16, 9.5D-15, -5.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.308848 1 O s 20 0.308848 2 O s
+ 2 0.283990 1 O s 16 0.283990 2 O s
+ 30 0.227111 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.121184D+00 Symmetry=b2
+ MO Center= 4.1D-17, -9.9D-15, -6.1D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.382666 1 O s 20 -0.382666 2 O s
+ 2 0.330486 1 O s 16 -0.330486 2 O s
+ 32 -0.190293 3 C py 1 -0.154979 1 O s
+ 15 0.154979 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-9.034288D-01 Symmetry=a1
+ MO Center= 2.2D-17, -2.3D-16, 8.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323933 4 C s 48 0.309689 4 C s
+ 33 0.231750 3 C pz 30 0.179906 3 C s
+ 43 -0.180694 4 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.276806D-01 Symmetry=a1
+ MO Center= 2.0D-17, -4.5D-16, 6.6D-01, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 47 -0.281156 4 C pz 30 0.268403 3 C s
+ 48 -0.178031 4 C s 6 -0.176608 1 O s
+ 20 -0.176608 2 O s 34 0.174609 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.378885D-01 Symmetry=b2
+ MO Center= 6.1D-20, 2.2D-17, 8.0D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.334315 4 C py 32 0.215033 3 C py
+ 50 0.188354 4 C py 57 -0.183738 5 H s
+ 59 0.183738 6 H s 5 -0.166705 1 O pz
+ 19 0.166705 2 O pz 58 -0.150994 5 H s
+ 60 0.150994 6 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.232912D-01 Symmetry=a1
+ MO Center= -9.2D-34, -2.8D-17, -4.7D-02, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.341085 3 C pz 4 -0.290697 1 O py
+ 18 0.290697 2 O py 47 -0.247678 4 C pz
+ 8 -0.224403 1 O py 22 0.224403 2 O py
+ 51 -0.164224 4 C pz
+
+ Vector 11 Occ=2.000000D+00 E=-4.649181D-01 Symmetry=b1
+ MO Center= 4.2D-16, -1.9D-15, -3.1D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.310606 1 O px 17 0.310606 2 O px
+ 31 0.285455 3 C px 7 0.241524 1 O px
+ 21 0.241524 2 O px 35 0.186152 3 C px
+ 45 0.156194 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.362092D-01 Symmetry=b2
+ MO Center= -6.7D-30, -9.0D-17, 1.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.287872 3 C py 46 -0.232261 4 C py
+ 5 -0.224072 1 O pz 19 0.224072 2 O pz
+ 4 -0.208608 1 O py 18 -0.208608 2 O py
+ 58 0.201044 5 H s 60 -0.201044 6 H s
+ 9 -0.186998 1 O pz 23 0.186998 2 O pz
+
+ Vector 13 Occ=2.000000D+00 E=-3.480293D-01 Symmetry=a1
+ MO Center= 7.6D-17, 2.6D-16, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386188 1 O pz 19 0.386188 2 O pz
+ 9 0.343775 1 O pz 23 0.343775 2 O pz
+ 48 -0.258654 4 C s 47 0.185129 4 C pz
+ 33 -0.174252 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.212425D-01 Symmetry=a2
+ MO Center= -5.0D-17, 1.1D-15, -7.3D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.427678 1 O px 17 -0.427678 2 O px
+ 7 0.395406 1 O px 21 -0.395406 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.007471D-01 Symmetry=b2
+ MO Center= 1.0D-17, -2.3D-16, -6.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.349980 1 O py 18 0.349980 2 O py
+ 8 0.323980 1 O py 22 0.323980 2 O py
+ 5 -0.282366 1 O pz 19 0.282366 2 O pz
+ 9 -0.229044 1 O pz 23 0.229044 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.333165D-01 Symmetry=b1
+ MO Center= 1.0D-17, 3.6D-18, 7.6D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.505435 4 C px 45 0.425177 4 C px
+ 3 -0.224235 1 O px 17 -0.224235 2 O px
+ 7 -0.220898 1 O px 21 -0.220898 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.321634D-01 Symmetry=a1
+ MO Center= -5.0D-17, 1.6D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.930395 4 C s 58 -1.569275 5 H s
+ 60 -1.569275 6 H s 51 0.966287 4 C pz
+ 37 0.238071 3 C pz 47 0.194975 4 C pz
+
+ Vector 18 Occ=0.000000D+00 E= 3.425165D-01 Symmetry=b1
+ MO Center= 8.4D-16, 6.2D-16, 2.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.900955 3 C px 49 -0.680077 4 C px
+ 31 0.489862 3 C px 7 -0.358228 1 O px
+ 21 -0.358228 2 O px 3 -0.210248 1 O px
+ 17 -0.210248 2 O px 45 -0.188097 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.657955D-01 Symmetry=b2
+ MO Center= 5.4D-19, 1.1D-15, 1.9D+00, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901186 5 H s 60 -1.901186 6 H s
+ 50 1.886162 4 C py 36 -0.448147 3 C py
+ 46 0.316390 4 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.364204D-01 Symmetry=a1
+ MO Center= -8.9D-16, -7.0D-17, 1.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.617705 3 C s 51 2.462840 4 C pz
+ 48 -2.373097 4 C s 37 0.947189 3 C pz
+ 6 -0.746672 1 O s 20 -0.746672 2 O s
+ 8 -0.461181 1 O py 22 0.461181 2 O py
+ 9 -0.374719 1 O pz 23 -0.374719 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.535034D-01 Symmetry=a1
+ MO Center= 4.1D-17, -5.3D-16, 1.9D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.260020 3 C pz 48 -3.107744 4 C s
+ 51 2.118910 4 C pz 6 1.303000 1 O s
+ 20 1.303000 2 O s 8 0.834086 1 O py
+ 22 -0.834086 2 O py 34 0.476280 3 C s
+ 33 0.296104 3 C pz 30 0.255845 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 5.815859D-01 Symmetry=b2
+ MO Center= -4.2D-18, 3.2D-16, 3.0D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.824004 3 C py 50 -1.522164 4 C py
+ 6 1.480706 1 O s 20 -1.480706 2 O s
+ 58 -0.973042 5 H s 60 0.973042 6 H s
+ 9 0.688861 1 O pz 23 -0.688861 2 O pz
+ 8 0.465838 1 O py 22 0.465838 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.394613D-01 Symmetry=b1
+ MO Center= 3.0D-15, 3.0D-16, 7.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 45 0.829811 4 C px 35 -0.718547 3 C px
+ 31 0.629492 3 C px 49 -0.631249 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 8.871082D-01 Symmetry=a1
+ MO Center= -8.0D-16, 2.0D-17, -2.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.884383 3 C pz 48 -1.592306 4 C s
+ 30 0.898002 3 C s 6 0.693609 1 O s
+ 20 0.693609 2 O s 34 -0.673406 3 C s
+ 33 -0.585575 3 C pz 47 0.296101 4 C pz
+ 8 0.235399 1 O py 22 -0.235399 2 O py
+
+ Vector 25 Occ=0.000000D+00 E= 9.297147D-01 Symmetry=a1
+ MO Center= -2.1D-15, -1.8D-14, 7.3D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.019637 3 C pz 34 1.088505 3 C s
+ 44 -0.881333 4 C s 30 -0.706528 3 C s
+ 51 0.665560 4 C pz 6 0.432160 1 O s
+ 20 0.432160 2 O s 57 -0.389272 5 H s
+ 59 -0.389272 6 H s 33 -0.376072 3 C pz
+
+ Vector 26 Occ=0.000000D+00 E= 9.313002D-01 Symmetry=b2
+ MO Center= 3.5D-18, 1.5D-14, 1.1D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.269585 3 C py 32 -1.015774 3 C py
+ 6 0.485733 1 O s 20 -0.485733 2 O s
+ 50 0.450958 4 C py 58 0.422127 5 H s
+ 60 -0.422127 6 H s 4 -0.214762 1 O py
+ 18 -0.214762 2 O py 46 -0.188457 4 C py
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12157608
+
+ moments of inertia (a.u.)
+ ------------------
+ 315.279729958950 0.000000000000 0.000000000000
+ 0.000000000000 166.017486378855 0.000000000000
+ 0.000000000000 0.000000000000 149.262243580095
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02
+ 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02
+ 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13
+ 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03
+ 5 H 1 0.93 0.53 0.40
+ 6 H 1 0.93 0.53 0.40
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 1.334546 0.000000 -0.000000
+
+ 2 2 0 0 -20.824126 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.895175 0.000000 77.702320
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -27.529635 0.000000 96.029660
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ old potential
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.026595 -0.046856
+ 2 o 0.000000 2.114790 -1.410936 0.000000 0.026595 -0.046856
+ 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.152703
+ 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.047479
+ 5 h 0.000000 -1.752848 3.561086 0.000000 0.002505 -0.005756
+ 6 h 0.000000 1.752848 3.561086 0.000000 -0.002505 -0.005756
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 0 -226.74200170 0.0D+00 0.05899 0.02437 0.00000 0.00000 19.9
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.35484 0.04838
+ 2 Stretch 2 3 1.35484 0.04838
+ 3 Stretch 3 4 1.32879 -0.05899
+ 4 Stretch 4 5 1.07261 -0.00506
+ 5 Stretch 4 6 1.07261 -0.00506
+ 6 Bend 1 3 2 111.38018 -0.02142
+ 7 Bend 1 3 4 124.30991 0.01071
+ 8 Bend 2 3 4 124.30991 0.01071
+ 9 Bend 3 4 5 120.14254 -0.00133
+ 10 Bend 3 4 6 120.14254 -0.00133
+ 11 Bend 5 4 6 119.71492 0.00266
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10389276 -1.34254278 1.720
+ 2 0.00000000 2.10389276 -1.34254278 1.720
+ 3 0.00000000 0.00000000 -0.09847600 2.000
+ 4 0.00000000 0.00000000 2.52122200 2.000
+ 5 0.00000000 -1.75154578 3.56905352 1.300
+ 6 0.00000000 1.75154578 3.56905352 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 87.785 angstrom**2
+ molecular volume = 68.449 angstrom**3
+ G(cav/disp) = 1.299 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 19.9s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+
+ Starting SCF solution at 20.0s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.571287921954
+ -elcefc- energy = -13.415342333927
+ -efcefc- energy = 0.424724178568
+ -lambda- energy = 0.002696972582
+ -solnrg- energy = -0.419330233405
+ -allefc- energy = -0.844054411973 -0.849448357137
+ -ecos - energy = 12.996012100522
+ Alternative 2
+ -atmefc- energy = 12.571287921954
+ -elcefc- energy = -13.415342333927
+ -solnrg- energy = -0.422027205986
+ -allefc- energy = -0.844054411973
+ -ecos - energy = 12.996012100522
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.513D+04 #integrals = 4.829D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 4 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7455239638 3.37D-01 8.97D-02 20.2
+ Alternative 1
+ -atmefc- energy = 12.534789738115
+ -elcefc- energy = -13.371481984279
+ -efcefc- energy = 0.421159260807
+ -lambda- energy = 0.002813137725
+ -solnrg- energy = -0.415532985357
+ -allefc- energy = -0.836692246164 -0.842318521614
+ -ecos - energy = 12.955948998922
+ Alternative 2
+ -atmefc- energy = 12.534789738115
+ -elcefc- energy = -13.371481984279
+ -solnrg- energy = -0.418346123082
+ -allefc- energy = -0.836692246164
+ -ecos - energy = 12.955948998922
+ 2 -226.7565346351 3.15D-02 1.66D-02 20.7
+ Alternative 1
+ -atmefc- energy = 12.525835019275
+ -elcefc- energy = -13.360914714586
+ -efcefc- energy = 0.420378980827
+ -lambda- energy = 0.002839133171
+ -solnrg- energy = -0.414700714485
+ -allefc- energy = -0.835079695311 -0.840757961654
+ -ecos - energy = 12.946214000101
+ Alternative 2
+ -atmefc- energy = 12.525835019275
+ -elcefc- energy = -13.360914714586
+ -solnrg- energy = -0.417539847656
+ -allefc- energy = -0.835079695311
+ -ecos - energy = 12.946214000101
+ 3 -226.7567404888 3.78D-03 2.28D-03 21.3
+ Alternative 1
+ -atmefc- energy = 12.524001881007
+ -elcefc- energy = -13.358733733394
+ -efcefc- energy = 0.420209413596
+ -lambda- energy = 0.002843487402
+ -solnrg- energy = -0.414522438792
+ -allefc- energy = -0.834731852388 -0.840418827192
+ -ecos - energy = 12.944211294602
+ Alternative 2
+ -atmefc- energy = 12.524001881007
+ -elcefc- energy = -13.358733733394
+ -solnrg- energy = -0.417365926194
+ -allefc- energy = -0.834731852388
+ -ecos - energy = 12.944211294602
+ 4 -226.7567436192 8.79D-04 4.77D-04 22.1
+ Alternative 1
+ -atmefc- energy = 12.523602573436
+ -elcefc- energy = -13.358256836907
+ -efcefc- energy = 0.420171658016
+ -lambda- energy = 0.002844526281
+ -solnrg- energy = -0.414482605454
+ -allefc- energy = -0.834654263471 -0.840343316033
+ -ecos - energy = 12.943774231453
+ Alternative 2
+ -atmefc- energy = 12.523602573436
+ -elcefc- energy = -13.358256836907
+ -solnrg- energy = -0.417327131735
+ -allefc- energy = -0.834654263471
+ -ecos - energy = 12.943774231453
+ 5 -226.7567437733 1.98D-04 1.07D-04 22.8
+ Alternative 1
+ -atmefc- energy = 12.523514930594
+ -elcefc- energy = -13.358152035898
+ -efcefc- energy = 0.420163307675
+ -lambda- energy = 0.002844755023
+ -solnrg- energy = -0.414473797629
+ -allefc- energy = -0.834637105304 -0.840326615349
+ -ecos - energy = 12.943678238269
+ Alternative 2
+ -atmefc- energy = 12.523514930594
+ -elcefc- energy = -13.358152035898
+ -solnrg- energy = -0.417318552652
+ -allefc- energy = -0.834637105304
+ -ecos - energy = 12.943678238269
+ 6 -226.7567437810 4.51D-05 2.66D-05 23.2
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7567437810
+ (electrostatic) solvation energy = 226.7567437810 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.756743781029
+ One-electron energy = -548.792624262729
+ Two-electron energy = 204.113461456354
+ Nuclear repulsion energy = 104.978740787078
+ COSMO energy = 12.943678238269
+
+ Time for solution = 3.4s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4028
+ 2 -20.4028
+ 3 -11.2412
+ 4 -11.0908
+ 5 -1.2702
+ 6 -1.1589
+ 7 -0.8718
+ 8 -0.6259
+ 9 -0.5345
+ 10 -0.5343
+ 11 -0.4845
+ 12 -0.4548
+ 13 -0.3428
+ 14 -0.3333
+ 15 -0.3184
+ 16 -0.2160
+ 17 0.3353
+ 18 0.3549
+ 19 0.3780
+ 20 0.5409
+ 21 0.5489
+ 22 0.6074
+ 23 0.8502
+ 24 0.9185
+ 25 0.9378
+ 26 0.9395
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.270213D+00 Symmetry=a1
+ MO Center= -3.2D-18, 8.3D-18, -5.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.298148 1 O s 20 0.298148 2 O s
+ 2 0.284026 1 O s 16 0.284026 2 O s
+ 30 0.238095 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.158922D+00 Symmetry=b2
+ MO Center= 3.7D-17, 1.6D-16, -5.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.368429 1 O s 20 -0.368429 2 O s
+ 2 0.326735 1 O s 16 -0.326735 2 O s
+ 32 -0.221028 3 C py 1 -0.153577 1 O s
+ 15 0.153577 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.718428D-01 Symmetry=a1
+ MO Center= -3.0D-18, 4.0D-16, 9.1D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323066 4 C s 48 0.314843 4 C s
+ 33 0.222663 3 C pz 43 -0.179695 4 C s
+ 30 0.164004 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.258667D-01 Symmetry=a1
+ MO Center= -6.5D-32, -2.1D-16, 3.1D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.270443 3 C s 47 -0.230942 4 C pz
+ 6 -0.205292 1 O s 20 -0.205292 2 O s
+ 4 0.193497 1 O py 18 -0.193497 2 O py
+ 48 -0.165365 4 C s 34 0.158286 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.344642D-01 Symmetry=a1
+ MO Center= -3.5D-18, -3.8D-16, 1.5D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.332173 3 C pz 4 -0.270363 1 O py
+ 18 0.270363 2 O py 47 -0.258689 4 C pz
+ 8 -0.201151 1 O py 22 0.201151 2 O py
+ 51 -0.155881 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.342921D-01 Symmetry=b2
+ MO Center= -5.6D-24, -1.5D-16, 1.9D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.273394 3 C py 46 0.255102 4 C py
+ 5 -0.218423 1 O pz 19 0.218423 2 O pz
+ 9 -0.168649 1 O pz 23 0.168649 2 O pz
+ 50 0.160988 4 C py 4 -0.157881 1 O py
+ 18 -0.157881 2 O py
+
+ Vector 11 Occ=2.000000D+00 E=-4.844524D-01 Symmetry=b1
+ MO Center= 1.0D-17, -6.5D-17, -3.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.321671 1 O px 17 0.321671 2 O px
+ 31 0.289262 3 C px 7 0.244597 1 O px
+ 21 0.244597 2 O px 35 0.175844 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.547576D-01 Symmetry=b2
+ MO Center= 1.9D-32, 7.5D-17, 6.9D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.300774 4 C py 58 -0.239280 5 H s
+ 60 0.239280 6 H s 32 -0.231482 3 C py
+ 4 0.210207 1 O py 18 0.210207 2 O py
+ 57 -0.194761 5 H s 59 0.194761 6 H s
+ 8 0.167381 1 O py 22 0.167381 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.427555D-01 Symmetry=a1
+ MO Center= 2.3D-17, -2.9D-17, -4.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386818 1 O pz 19 0.386818 2 O pz
+ 9 0.340584 1 O pz 23 0.340584 2 O pz
+ 48 -0.273263 4 C s 47 0.223552 4 C pz
+ 33 -0.194129 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.332844D-01 Symmetry=a2
+ MO Center= -4.5D-17, 3.0D-17, -6.9D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428300 1 O px 17 -0.428300 2 O px
+ 7 0.392495 1 O px 21 -0.392495 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.183799D-01 Symmetry=b2
+ MO Center= 1.1D-17, -1.3D-15, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.318583 1 O py 18 0.318583 2 O py
+ 5 -0.313000 1 O pz 19 0.313000 2 O pz
+ 8 0.289798 1 O py 22 0.289798 2 O py
+ 9 -0.257796 1 O pz 23 0.257796 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.160051D-01 Symmetry=b1
+ MO Center= 2.5D-17, 2.4D-17, 9.1D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.547507 4 C px 45 0.439637 4 C px
+ 3 -0.196282 1 O px 17 -0.196282 2 O px
+ 7 -0.195185 1 O px 21 -0.195185 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.353329D-01 Symmetry=a1
+ MO Center= -3.7D-17, -1.5D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.953887 4 C s 58 -1.562791 5 H s
+ 60 -1.562791 6 H s 51 0.960426 4 C pz
+ 37 0.248080 3 C pz 47 0.193484 4 C pz
+ 6 0.165606 1 O s 20 0.165606 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.548574D-01 Symmetry=b1
+ MO Center= -4.9D-19, 6.5D-16, 1.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.917825 3 C px 49 -0.613392 4 C px
+ 31 0.496184 3 C px 7 -0.401453 1 O px
+ 21 -0.401453 2 O px 3 -0.230000 1 O px
+ 17 -0.230000 2 O px 45 -0.167496 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.780289D-01 Symmetry=b2
+ MO Center= 6.5D-19, 3.8D-17, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.918436 4 C py 58 1.916978 5 H s
+ 60 -1.916978 6 H s 36 -0.558135 3 C py
+ 46 0.327022 4 C py 6 -0.216225 1 O s
+ 20 0.216225 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409229D-01 Symmetry=a1
+ MO Center= 8.7D-17, -1.2D-15, 1.0D+00, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.603527 3 C s 51 2.441680 4 C pz
+ 48 -2.192425 4 C s 37 0.979706 3 C pz
+ 6 -0.835550 1 O s 20 -0.835550 2 O s
+ 8 -0.485520 1 O py 22 0.485520 2 O py
+ 9 -0.355050 1 O pz 23 -0.355050 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488896D-01 Symmetry=a1
+ MO Center= 6.2D-18, -6.3D-17, -7.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.048805 3 C pz 48 -2.590239 4 C s
+ 51 1.783822 4 C pz 6 1.370673 1 O s
+ 20 1.370673 2 O s 8 0.855477 1 O py
+ 22 -0.855477 2 O py 33 0.278775 3 C pz
+ 30 0.244068 3 C s 34 -0.244051 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.073668D-01 Symmetry=b2
+ MO Center= -4.2D-18, 1.2D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.282473 3 C py 6 1.850764 1 O s
+ 20 -1.850764 2 O s 50 -1.397188 4 C py
+ 58 -0.834414 5 H s 60 0.834414 6 H s
+ 9 0.716600 1 O pz 23 -0.716600 2 O pz
+ 8 0.544602 1 O py 22 0.544602 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.501713D-01 Symmetry=b1
+ MO Center= 4.5D-17, 2.4D-18, 5.5D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.880111 3 C px 45 -0.745542 4 C px
+ 31 -0.732306 3 C px 49 0.494140 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.184873D-01 Symmetry=a1
+ MO Center= 1.7D-16, -2.1D-14, -2.4D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.665781 3 C pz 48 -1.455792 4 C s
+ 30 0.773619 3 C s 33 -0.605478 3 C pz
+ 6 0.492987 1 O s 20 0.492987 2 O s
+ 47 0.356685 4 C pz 34 -0.329544 3 C s
+ 57 0.230961 5 H s 59 0.230961 6 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.377649D-01 Symmetry=a1
+ MO Center= 7.6D-17, -4.7D-17, 9.6D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.560787 3 C pz 34 0.957753 3 C s
+ 44 -0.778930 4 C s 51 0.743979 4 C pz
+ 30 -0.660146 3 C s 33 -0.544890 3 C pz
+ 57 -0.464491 5 H s 59 -0.464491 6 H s
+ 48 0.343289 4 C s 6 0.256814 1 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.395152D-01 Symmetry=b1
+ MO Center= -9.9D-17, 2.2D-17, 7.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.248713 3 C px 49 -1.168499 4 C px
+ 45 0.826550 4 C px 31 -0.743958 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11517513
+
+ moments of inertia (a.u.)
+ ------------------
+ 306.742848932058 0.000000000000 0.000000000000
+ 0.000000000000 158.960399360762 0.000000000000
+ 0.000000000000 0.000000000000 147.782449571296
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02
+ 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02
+ 3 C 6 5.24 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.83 2.00 0.61 2.04 0.63 1.52 0.03
+ 5 H 1 0.96 0.53 0.43
+ 6 H 1 0.96 0.53 0.43
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.703349 0.000000 0.193898
+
+ 2 2 0 0 -20.962885 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.563611 0.000000 76.957661
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.047752 0.000000 92.512571
+
+
+ Parallel integral file used 12 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-2.6D-02 hess= 1.1D-02 energy= -226.756744 mode=downhill
+ new step= 1.16 predicted energy= -226.757041
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 1
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11154567 -0.70477222
+ 2 o 8.0000 0.00000000 1.11154567 -0.70477222
+ 3 c 6.0000 0.00000000 0.00000000 -0.06330240
+ 4 c 6.0000 0.00000000 0.00000000 1.33238714
+ 5 h 1.0000 0.00000000 -0.92674103 1.88947971
+ 6 h 1.0000 0.00000000 0.92674103 1.88947971
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 105.2764645184
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.2213101194
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10051675 -1.33182639 1.720
+ 2 0.00000000 2.10051675 -1.33182639 1.720
+ 3 0.00000000 0.00000000 -0.11962420 2.000
+ 4 0.00000000 0.00000000 2.51784661 2.000
+ 5 0.00000000 -1.75128661 3.57059892 1.300
+ 6 0.00000000 1.75128661 3.57059892 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 87.625 angstrom**2
+ molecular volume = 68.428 angstrom**3
+ G(cav/disp) = 1.298 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 23.5s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 23.6s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.524822489710
+ -elcefc- energy = -13.358906549776
+ -efcefc- energy = 0.419909674468
+ -lambda- energy = 0.002867644435
+ -solnrg- energy = -0.414174385598
+ -allefc- energy = -0.834084060066 -0.839819348937
+ -ecos - energy = 12.944732164178
+ Alternative 2
+ -atmefc- energy = 12.524822489710
+ -elcefc- energy = -13.358906549776
+ -solnrg- energy = -0.417042030033
+ -allefc- energy = -0.834084060066
+ -ecos - energy = 12.944732164178
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7566242553 5.73D-02 1.47D-02 23.8
+ Alternative 1
+ -atmefc- energy = 12.518160839942
+ -elcefc- energy = -13.351099338766
+ -efcefc- energy = 0.419358111697
+ -lambda- energy = 0.002888862285
+ -solnrg- energy = -0.413580387127
+ -allefc- energy = -0.832938498824 -0.838716223395
+ -ecos - energy = 12.937518951639
+ Alternative 2
+ -atmefc- energy = 12.518160839942
+ -elcefc- energy = -13.351099338766
+ -solnrg- energy = -0.416469249412
+ -allefc- energy = -0.832938498824
+ -ecos - energy = 12.937518951639
+ 2 -226.7569379205 3.06D-03 2.09D-03 24.4
+ Alternative 1
+ -atmefc- energy = 12.516811391311
+ -elcefc- energy = -13.349495205887
+ -efcefc- energy = 0.419234138389
+ -lambda- energy = 0.002892231101
+ -solnrg- energy = -0.413449676187
+ -allefc- energy = -0.832683814576 -0.838468276778
+ -ecos - energy = 12.936045529700
+ Alternative 2
+ -atmefc- energy = 12.516811391311
+ -elcefc- energy = -13.349495205887
+ -solnrg- energy = -0.416341907288
+ -allefc- energy = -0.832683814576
+ -ecos - energy = 12.936045529700
+ 3 -226.7569402420 6.86D-04 3.74D-04 25.1
+ Alternative 1
+ -atmefc- energy = 12.516506024921
+ -elcefc- energy = -13.349132708397
+ -efcefc- energy = 0.419206376256
+ -lambda- energy = 0.002893034518
+ -solnrg- energy = -0.413420307220
+ -allefc- energy = -0.832626683476 -0.838412752511
+ -ecos - energy = 12.935712401177
+ Alternative 2
+ -atmefc- energy = 12.516506024921
+ -elcefc- energy = -13.349132708397
+ -solnrg- energy = -0.416313341738
+ -allefc- energy = -0.832626683476
+ -ecos - energy = 12.935712401177
+ 4 -226.7569403367 1.54D-04 8.25D-05 25.7
+ Alternative 1
+ -atmefc- energy = 12.516438238839
+ -elcefc- energy = -13.349052296139
+ -efcefc- energy = 0.419200240866
+ -lambda- energy = 0.002893212216
+ -solnrg- energy = -0.413413816434
+ -allefc- energy = -0.832614057300 -0.838400481732
+ -ecos - energy = 12.935638479705
+ Alternative 2
+ -atmefc- energy = 12.516438238839
+ -elcefc- energy = -13.349052296139
+ -solnrg- energy = -0.416307028650
+ -allefc- energy = -0.832614057300
+ -ecos - energy = 12.935638479705
+ 5 -226.7569403414 3.48D-05 2.03D-05 26.2
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7569403414
+ (electrostatic) solvation energy = 226.7569403414 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.756940341406
+ One-electron energy = -549.340037293203
+ Two-electron energy = 204.370993953724
+ Nuclear repulsion energy = 105.276464518367
+ COSMO energy = 12.935638479705
+
+ Time for solution = 2.7s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4039
+ 2 -20.4039
+ 3 -11.2411
+ 4 -11.0888
+ 5 -1.2767
+ 6 -1.1655
+ 7 -0.8668
+ 8 -0.6259
+ 9 -0.5362
+ 10 -0.5350
+ 11 -0.4881
+ 12 -0.4565
+ 13 -0.3411
+ 14 -0.3353
+ 15 -0.3211
+ 16 -0.2132
+ 17 0.3359
+ 18 0.3575
+ 19 0.3799
+ 20 0.5414
+ 21 0.5475
+ 22 0.6107
+ 23 0.8512
+ 24 0.9242
+ 25 0.9375
+ 26 0.9379
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.276683D+00 Symmetry=a1
+ MO Center= -3.5D-18, -3.8D-16, -5.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296084 1 O s 20 0.296084 2 O s
+ 2 0.283971 1 O s 16 0.283971 2 O s
+ 30 0.240115 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.165490D+00 Symmetry=b2
+ MO Center= 3.3D-20, 4.3D-16, -5.6D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.365727 1 O s 20 -0.365727 2 O s
+ 2 0.326074 1 O s 16 -0.326074 2 O s
+ 32 -0.226289 3 C py 1 -0.153357 1 O s
+ 15 0.153357 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.668048D-01 Symmetry=a1
+ MO Center= -3.9D-18, 2.9D-16, 9.1D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.322718 4 C s 48 0.315721 4 C s
+ 33 0.221254 3 C pz 43 -0.179516 4 C s
+ 30 0.161033 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.258673D-01 Symmetry=a1
+ MO Center= -2.7D-18, -5.4D-17, 2.5D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.270063 3 C s 47 -0.222228 4 C pz
+ 6 -0.209729 1 O s 20 -0.209729 2 O s
+ 4 0.201686 1 O py 18 -0.201686 2 O py
+ 48 -0.162333 4 C s 8 0.153716 1 O py
+ 22 -0.153716 2 O py 34 0.154122 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.362238D-01 Symmetry=a1
+ MO Center= -3.3D-18, -9.1D-17, 1.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330009 3 C pz 4 -0.265443 1 O py
+ 18 0.265443 2 O py 47 -0.259383 4 C pz
+ 8 -0.196114 1 O py 22 0.196114 2 O py
+ 51 -0.153951 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.349831D-01 Symmetry=b2
+ MO Center= -7.3D-32, -7.3D-17, 7.6D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283385 3 C py 46 0.238089 4 C py
+ 5 -0.225329 1 O pz 19 0.225329 2 O pz
+ 9 -0.173862 1 O pz 23 0.173862 2 O pz
+ 4 -0.170828 1 O py 18 -0.170828 2 O py
+ 50 0.154621 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.880744D-01 Symmetry=b1
+ MO Center= 1.1D-17, 3.4D-18, -3.8D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323093 1 O px 17 0.323093 2 O px
+ 31 0.290444 3 C px 7 0.244644 1 O px
+ 21 0.244644 2 O px 35 0.173916 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.564600D-01 Symmetry=b2
+ MO Center= 6.2D-19, 5.8D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311386 4 C py 58 -0.245542 5 H s
+ 60 0.245542 6 H s 32 -0.218489 3 C py
+ 4 0.206953 1 O py 18 0.206953 2 O py
+ 57 -0.200486 5 H s 59 0.200486 6 H s
+ 8 0.164207 1 O py 22 0.164207 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.411400D-01 Symmetry=a1
+ MO Center= 1.1D-18, 9.1D-18, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.385794 1 O pz 19 0.385794 2 O pz
+ 9 0.339339 1 O pz 23 0.339339 2 O pz
+ 48 -0.276522 4 C s 47 0.230067 4 C pz
+ 33 -0.197368 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.352808D-01 Symmetry=a2
+ MO Center= -7.8D-18, 1.2D-16, -6.9D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428461 1 O px 17 -0.428461 2 O px
+ 7 0.391958 1 O px 21 -0.391958 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.211055D-01 Symmetry=b2
+ MO Center= 1.0D-17, 6.3D-17, -5.7D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 -0.317519 1 O pz 19 0.317519 2 O pz
+ 4 0.313081 1 O py 18 0.313081 2 O py
+ 8 0.283856 1 O py 22 0.283856 2 O py
+ 9 -0.262023 1 O pz 23 0.262023 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.132278D-01 Symmetry=b1
+ MO Center= 2.0D-17, 5.5D-17, 9.3D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.553925 4 C px 45 0.441511 4 C px
+ 3 -0.191868 1 O px 7 -0.191000 1 O px
+ 17 -0.191868 2 O px 21 -0.191000 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.358530D-01 Symmetry=a1
+ MO Center= -3.8D-17, -3.3D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.957745 4 C s 58 -1.561565 5 H s
+ 60 -1.561565 6 H s 51 0.959421 4 C pz
+ 37 0.249085 3 C pz 47 0.193264 4 C pz
+ 6 0.171939 1 O s 20 0.171939 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.575097D-01 Symmetry=b1
+ MO Center= 6.8D-18, 7.8D-16, 1.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.922224 3 C px 49 -0.602711 4 C px
+ 31 0.496811 3 C px 7 -0.409016 1 O px
+ 21 -0.409016 2 O px 3 -0.233176 1 O px
+ 17 -0.233176 2 O px 45 -0.163803 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.798802D-01 Symmetry=b2
+ MO Center= 6.7D-19, -3.8D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.920225 4 C py 58 1.917086 5 H s
+ 60 -1.917086 6 H s 36 -0.574051 3 C py
+ 46 0.328469 4 C py 6 -0.228838 1 O s
+ 20 0.228838 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.414023D-01 Symmetry=a1
+ MO Center= -3.8D-18, 5.8D-16, 9.8D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.605844 3 C s 51 2.390872 4 C pz
+ 48 -2.097757 4 C s 37 0.910040 3 C pz
+ 6 -0.884364 1 O s 20 -0.884364 2 O s
+ 8 -0.509974 1 O py 22 0.509974 2 O py
+ 9 -0.350160 1 O pz 23 -0.350160 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.475017D-01 Symmetry=a1
+ MO Center= 6.7D-18, -5.1D-16, -7.0D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.033846 3 C pz 48 -2.566296 4 C s
+ 51 1.791461 4 C pz 6 1.357061 1 O s
+ 20 1.357061 2 O s 8 0.843647 1 O py
+ 22 -0.843647 2 O py 33 0.279757 3 C pz
+ 30 0.238798 3 C s 34 -0.232287 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.107054D-01 Symmetry=b2
+ MO Center= -4.2D-18, -7.9D-16, 2.1D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.357866 3 C py 6 1.914253 1 O s
+ 20 -1.914253 2 O s 50 -1.378179 4 C py
+ 58 -0.814111 5 H s 60 0.814111 6 H s
+ 9 0.718105 1 O pz 23 -0.718105 2 O pz
+ 8 0.556225 1 O py 22 0.556225 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.511860D-01 Symmetry=b1
+ MO Center= -5.1D-17, 1.6D-17, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.914594 3 C px 31 -0.753036 3 C px
+ 45 -0.723543 4 C px 49 0.461916 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.242045D-01 Symmetry=a1
+ MO Center= 1.8D-16, -2.4D-14, -2.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.691112 3 C pz 48 -1.441864 4 C s
+ 30 0.729067 3 C s 33 -0.624950 3 C pz
+ 6 0.466726 1 O s 20 0.466726 2 O s
+ 47 0.364535 4 C pz 34 -0.223887 3 C s
+ 5 -0.221125 1 O pz 19 -0.221125 2 O pz
+
+ Vector 25 Occ=0.000000D+00 E= 9.374511D-01 Symmetry=a1
+ MO Center= 7.3D-17, 5.4D-16, 1.0D+00, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.436097 3 C pz 34 0.960720 3 C s
+ 51 0.788768 4 C pz 44 -0.741920 4 C s
+ 30 -0.655779 3 C s 33 -0.560174 3 C pz
+ 57 -0.481564 5 H s 59 -0.481564 6 H s
+ 48 0.417622 4 C s 6 0.211323 1 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.378952D-01 Symmetry=b1
+ MO Center= -6.3D-17, 3.5D-17, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.220301 3 C px 49 -1.177647 4 C px
+ 45 0.847248 4 C px 31 -0.719438 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11428473
+
+ moments of inertia (a.u.)
+ ------------------
+ 305.255469509672 0.000000000000 0.000000000000
+ 0.000000000000 157.928917984007 0.000000000000
+ 0.000000000000 0.000000000000 147.326551525664
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.86 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.79 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.597764 0.000000 0.221310
+
+ 2 2 0 0 -20.983387 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.494495 0.000000 76.728739
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.140159 0.000000 92.001706
+
+
+ Parallel integral file used 12 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ old potential
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.100517 -1.331826 0.000000 0.004410 0.005869
+ 2 o 0.000000 2.100517 -1.331826 0.000000 -0.004410 0.005869
+ 3 c 0.000000 0.000000 -0.119624 0.000000 0.000000 0.003300
+ 4 c 0.000000 0.000000 2.517847 0.000000 0.000000 -0.012718
+ 5 h 0.000000 -1.751287 3.570599 0.000000 -0.000043 -0.001160
+ 6 h 0.000000 1.751287 3.570599 0.000000 0.000043 -0.001160
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.05 | 0.29 |
+ ----------------------------------------
+ | WALL | 0.05 | 0.29 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 1 -226.75694034 -1.5D-02 0.01504 0.00468 0.04492 0.15068 26.9
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28336 -0.00675
+ 2 Stretch 2 3 1.28336 -0.00675
+ 3 Stretch 3 4 1.39569 -0.01504
+ 4 Stretch 4 5 1.08130 -0.00056
+ 5 Stretch 4 6 1.08130 -0.00056
+ 6 Bend 1 3 2 120.02176 0.00246
+ 7 Bend 1 3 4 119.98912 -0.00123
+ 8 Bend 2 3 4 119.98912 -0.00123
+ 9 Bend 3 4 5 121.01137 -0.00037
+ 10 Bend 3 4 6 121.01137 -0.00037
+ 11 Bend 5 4 6 117.97726 0.00073
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10206324 -1.36374877 1.720
+ 2 0.00000000 2.10206324 -1.36374877 1.720
+ 3 0.00000000 0.00000000 -0.13041692 2.000
+ 4 0.00000000 0.00000000 2.53748282 2.000
+ 5 0.00000000 -1.74885026 3.59809956 1.300
+ 6 0.00000000 1.74885026 3.59809956 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.179 angstrom**2
+ molecular volume = 68.531 angstrom**3
+ G(cav/disp) = 1.301 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 26.9s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 27.0s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.501655002871
+ -elcefc- energy = -13.333447453226
+ -efcefc- energy = 0.418770183885
+ -lambda- energy = 0.002873958707
+ -solnrg- energy = -0.413022266471
+ -allefc- energy = -0.831792450356 -0.837540367770
+ -ecos - energy = 12.920425186756
+ Alternative 2
+ -atmefc- energy = 12.501655002871
+ -elcefc- energy = -13.333447453226
+ -solnrg- energy = -0.415896225178
+ -allefc- energy = -0.831792450356
+ -ecos - energy = 12.920425186756
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.510D+04 #integrals = 4.823D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7570692966 4.28D-02 1.05D-02 27.2
+ Alternative 1
+ -atmefc- energy = 12.504262762901
+ -elcefc- energy = -13.336337935318
+ -efcefc- energy = 0.418906779755
+ -lambda- energy = 0.002869193546
+ -solnrg- energy = -0.413168392663
+ -allefc- energy = -0.832075172417 -0.837813559509
+ -ecos - energy = 12.923169542656
+ Alternative 2
+ -atmefc- energy = 12.504262762901
+ -elcefc- energy = -13.336337935318
+ -solnrg- energy = -0.416037586209
+ -allefc- energy = -0.832075172417
+ -ecos - energy = 12.923169542656
+ 2 -226.7572205905 1.10D-03 2.74D-04 27.7
+ Alternative 1
+ -atmefc- energy = 12.504449160473
+ -elcefc- energy = -13.336544167318
+ -efcefc- energy = 0.418916160885
+ -lambda- energy = 0.002868657463
+ -solnrg- energy = -0.413178845960
+ -allefc- energy = -0.832095006845 -0.837832321771
+ -ecos - energy = 12.923365321358
+ Alternative 2
+ -atmefc- energy = 12.504449160473
+ -elcefc- energy = -13.336544167318
+ -solnrg- energy = -0.416047503423
+ -allefc- energy = -0.832095006845
+ -ecos - energy = 12.923365321358
+ 3 -226.7572207089 5.80D-05 1.61D-05 28.3
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572207089
+ (electrostatic) solvation energy = 226.7572207089 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757220708898
+ One-electron energy = -547.953068513819
+ Two-electron energy = 203.671893166890
+ Nuclear repulsion energy = 104.600589316673
+ COSMO energy = 12.923365321358
+
+ Time for solution = 1.4s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4059
+ 2 -20.4058
+ 3 -11.2463
+ 4 -11.0927
+ 5 -1.2742
+ 6 -1.1632
+ 7 -0.8644
+ 8 -0.6272
+ 9 -0.5356
+ 10 -0.5333
+ 11 -0.4861
+ 12 -0.4567
+ 13 -0.3425
+ 14 -0.3352
+ 15 -0.3216
+ 16 -0.2140
+ 17 0.3344
+ 18 0.3517
+ 19 0.3792
+ 20 0.5368
+ 21 0.5491
+ 22 0.6060
+ 23 0.8520
+ 24 0.9202
+ 25 0.9352
+ 26 0.9366
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274173D+00 Symmetry=a1
+ MO Center= -5.5D-18, -1.9D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297870 1 O s 20 0.297870 2 O s
+ 2 0.284751 1 O s 16 0.284751 2 O s
+ 30 0.238383 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.163242D+00 Symmetry=b2
+ MO Center= 3.3D-19, 2.0D-16, -5.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367491 1 O s 20 -0.367491 2 O s
+ 2 0.326751 1 O s 16 -0.326751 2 O s
+ 32 -0.223144 3 C py 1 -0.153542 1 O s
+ 15 0.153542 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.643566D-01 Symmetry=a1
+ MO Center= 4.0D-33, 7.0D-18, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323174 4 C s 48 0.317899 4 C s
+ 33 0.215908 3 C pz 43 -0.179392 4 C s
+ 30 0.161249 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.271612D-01 Symmetry=a1
+ MO Center= -5.6D-18, 1.1D-17, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272573 3 C s 47 -0.220869 4 C pz
+ 6 -0.210495 1 O s 20 -0.210495 2 O s
+ 4 0.199814 1 O py 18 -0.199814 2 O py
+ 48 -0.161495 4 C s 34 0.158783 3 C s
+ 8 0.152106 1 O py 22 -0.152106 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.355947D-01 Symmetry=a1
+ MO Center= -7.7D-33, -8.8D-17, 1.6D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330707 3 C pz 4 -0.266525 1 O py
+ 18 0.266525 2 O py 47 -0.257864 4 C pz
+ 8 -0.197394 1 O py 22 0.197394 2 O py
+ 51 -0.152899 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.332517D-01 Symmetry=b2
+ MO Center= -7.1D-32, -1.3D-18, 8.2D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283795 3 C py 46 0.238937 4 C py
+ 5 -0.225556 1 O pz 19 0.225556 2 O pz
+ 9 -0.173999 1 O pz 23 0.173999 2 O pz
+ 4 -0.168846 1 O py 18 -0.168846 2 O py
+ 50 0.154351 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.861008D-01 Symmetry=b1
+ MO Center= 1.8D-18, -6.8D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324192 1 O px 17 0.324192 2 O px
+ 31 0.288837 3 C px 7 0.246160 1 O px
+ 21 0.246160 2 O px 35 0.175495 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.567337D-01 Symmetry=b2
+ MO Center= 1.9D-19, -1.1D-16, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311886 4 C py 58 -0.244012 5 H s
+ 60 0.244012 6 H s 32 -0.219100 3 C py
+ 4 0.203128 1 O py 18 0.203128 2 O py
+ 57 -0.200371 5 H s 59 0.200371 6 H s
+ 8 0.161089 1 O py 22 0.161089 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.424933D-01 Symmetry=a1
+ MO Center= 3.9D-18, -8.4D-17, -3.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384544 1 O pz 19 0.384544 2 O pz
+ 9 0.339021 1 O pz 23 0.339021 2 O pz
+ 48 -0.269301 4 C s 47 0.229938 4 C pz
+ 33 -0.196869 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.352427D-01 Symmetry=a2
+ MO Center= -8.0D-18, 1.2D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428547 1 O px 17 -0.428547 2 O px
+ 7 0.392076 1 O px 21 -0.392076 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.215908D-01 Symmetry=b2
+ MO Center= 1.0D-17, -1.2D-16, -6.0D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.317771 1 O py 18 0.317771 2 O py
+ 5 -0.314047 1 O pz 19 0.314047 2 O pz
+ 8 0.287785 1 O py 22 0.287785 2 O py
+ 9 -0.258535 1 O pz 23 0.258535 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.139869D-01 Symmetry=b1
+ MO Center= 2.4D-17, -1.6D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554493 4 C px 45 0.441800 4 C px
+ 3 -0.189161 1 O px 7 -0.188682 1 O px
+ 17 -0.189161 2 O px 21 -0.188682 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.343947D-01 Symmetry=a1
+ MO Center= -3.7D-17, 5.5D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969180 4 C s 58 -1.559761 5 H s
+ 60 -1.559761 6 H s 51 0.951924 4 C pz
+ 37 0.237711 3 C pz 47 0.189772 4 C pz
+ 6 0.165264 1 O s 20 0.165264 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.516840D-01 Symmetry=b1
+ MO Center= 1.1D-17, 6.3D-16, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.907481 3 C px 49 -0.587021 4 C px
+ 31 0.497060 3 C px 7 -0.404427 1 O px
+ 21 -0.404427 2 O px 3 -0.233316 1 O px
+ 17 -0.233316 2 O px 45 -0.167575 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.792383D-01 Symmetry=b2
+ MO Center= 5.9D-19, -3.6D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.897041 5 H s 60 -1.897041 6 H s
+ 50 1.884782 4 C py 36 -0.529010 3 C py
+ 46 0.328029 4 C py 6 -0.207270 1 O s
+ 20 0.207270 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.368351D-01 Symmetry=a1
+ MO Center= -3.6D-18, 3.6D-16, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.444263 3 C s 51 2.293863 4 C pz
+ 48 -1.920434 4 C s 6 -0.887349 1 O s
+ 20 -0.887349 2 O s 37 0.805518 3 C pz
+ 8 -0.514974 1 O py 22 0.514974 2 O py
+ 9 -0.350899 1 O pz 23 -0.350899 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.491351D-01 Symmetry=a1
+ MO Center= -1.4D-17, 6.4D-16, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.042188 3 C pz 48 -2.524906 4 C s
+ 51 1.825496 4 C pz 6 1.343959 1 O s
+ 20 1.343959 2 O s 8 0.838832 1 O py
+ 22 -0.838832 2 O py 33 0.286777 3 C pz
+ 30 0.244927 3 C s 34 -0.212288 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.059846D-01 Symmetry=b2
+ MO Center= -4.1D-18, 1.1D-16, 2.3D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.240389 3 C py 6 1.841193 1 O s
+ 20 -1.841193 2 O s 50 -1.330423 4 C py
+ 58 -0.818871 5 H s 60 0.818871 6 H s
+ 9 0.709558 1 O pz 23 -0.709558 2 O pz
+ 8 0.540074 1 O py 22 0.540074 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519632D-01 Symmetry=b1
+ MO Center= 2.1D-18, 1.4D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.907444 3 C px 31 -0.758045 3 C px
+ 45 -0.725019 4 C px 49 0.465814 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.202464D-01 Symmetry=a1
+ MO Center= 1.5D-16, -1.8D-14, 5.8D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.371333 4 C s 37 1.289978 3 C pz
+ 30 0.871268 3 C s 34 -0.620571 3 C s
+ 33 -0.482027 3 C pz 6 0.444768 1 O s
+ 20 0.444768 2 O s 51 -0.435655 4 C pz
+ 47 0.395381 4 C pz 57 0.311577 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.352409D-01 Symmetry=a1
+ MO Center= 7.2D-17, 1.5D-15, 7.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.683184 3 C pz 34 0.822348 3 C s
+ 51 0.789538 4 C pz 33 -0.723937 3 C pz
+ 44 -0.657154 4 C s 57 -0.434912 5 H s
+ 59 -0.434912 6 H s 30 -0.418022 3 C s
+ 6 0.298272 1 O s 20 0.298272 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366120D-01 Symmetry=b1
+ MO Center= -4.1D-17, -1.0D-17, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.213547 3 C px 49 -1.172329 4 C px
+ 45 0.847004 4 C px 31 -0.717785 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12910468
+
+ moments of inertia (a.u.)
+ ------------------
+ 309.610628868836 0.000000000000 0.000000000000
+ 0.000000000000 162.093356175067 0.000000000000
+ 0.000000000000 0.000000000000 147.517272693769
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.77 0.27 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03
+ 5 H 1 0.96 0.53 0.43
+ 6 H 1 0.96 0.53 0.43
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.641767 0.000000 -0.181386
+
+ 2 2 0 0 -21.033482 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.507509 0.000000 76.815672
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.301840 0.000000 94.384578
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-7.4D-04 hess= 4.6D-04 energy= -226.757221 mode=downhill
+ new step= 0.81 predicted energy= -226.757238
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 2
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11221357 -0.71838993
+ 2 o 8.0000 0.00000000 1.11221357 -0.71838993
+ 3 c 6.0000 0.00000000 0.00000000 -0.06790845
+ 4 c 6.0000 0.00000000 0.00000000 1.34076392
+ 5 h 1.0000 0.00000000 -0.92570297 1.90121205
+ 6 h 1.0000 0.00000000 0.92570297 1.90121205
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7305415936
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1033339405
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10177889 -1.35756013 1.720
+ 2 0.00000000 2.10177889 -1.35756013 1.720
+ 3 0.00000000 0.00000000 -0.12832836 2.000
+ 4 0.00000000 0.00000000 2.53367643 2.000
+ 5 0.00000000 -1.74932496 3.59276983 1.300
+ 6 0.00000000 1.74932496 3.59276983 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 88.069 angstrom**2
+ molecular volume = 68.511 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 28.6s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 28.7s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.507277231137
+ -elcefc- energy = -13.339528718986
+ -efcefc- energy = 0.418998575917
+ -lambda- energy = 0.002872831993
+ -solnrg- energy = -0.413252911932
+ -allefc- energy = -0.832251487848 -0.837997151834
+ -ecos - energy = 12.926275807054
+ Alternative 2
+ -atmefc- energy = 12.507277231137
+ -elcefc- energy = -13.339528718986
+ -solnrg- energy = -0.416125743924
+ -allefc- energy = -0.832251487848
+ -ecos - energy = 12.926275807054
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7572313770 8.23D-03 2.01D-03 28.9
+ Alternative 1
+ -atmefc- energy = 12.506815565838
+ -elcefc- energy = -13.339017671741
+ -efcefc- energy = 0.418974691926
+ -lambda- energy = 0.002873638975
+ -solnrg- energy = -0.413227413976
+ -allefc- energy = -0.832202105903 -0.837949383853
+ -ecos - energy = 12.925790257765
+ Alternative 2
+ -atmefc- energy = 12.506815565838
+ -elcefc- energy = -13.339017671741
+ -solnrg- energy = -0.416101052951
+ -allefc- energy = -0.832202105903
+ -ecos - energy = 12.925790257765
+ 2 -226.7572369805 1.38D-04 3.84D-05 29.5
+ Alternative 1
+ -atmefc- energy = 12.506766139555
+ -elcefc- energy = -13.338962294869
+ -efcefc- energy = 0.418971855469
+ -lambda- energy = 0.002873777812
+ -solnrg- energy = -0.413224299845
+ -allefc- energy = -0.832196155314 -0.837943710938
+ -ecos - energy = 12.925737995024
+ Alternative 2
+ -atmefc- energy = 12.506766139555
+ -elcefc- energy = -13.338962294869
+ -solnrg- energy = -0.416098077657
+ -allefc- energy = -0.832196155314
+ -ecos - energy = 12.925737995024
+ 3 -226.7572369825 1.29D-05 5.26D-06 29.9
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572369825
+ (electrostatic) solvation energy = 226.7572369825 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757236982472
+ One-electron energy = -548.219971364157
+ Two-electron energy = 203.806454793086
+ Nuclear repulsion energy = 104.730541593575
+ COSMO energy = 12.925737995024
+
+ Time for solution = 1.4s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4055
+ 2 -20.4054
+ 3 -11.2453
+ 4 -11.0920
+ 5 -1.2747
+ 6 -1.1637
+ 7 -0.8648
+ 8 -0.6269
+ 9 -0.5357
+ 10 -0.5336
+ 11 -0.4865
+ 12 -0.4567
+ 13 -0.3422
+ 14 -0.3352
+ 15 -0.3215
+ 16 -0.2138
+ 17 0.3347
+ 18 0.3528
+ 19 0.3794
+ 20 0.5378
+ 21 0.5488
+ 22 0.6069
+ 23 0.8518
+ 24 0.9211
+ 25 0.9356
+ 26 0.9369
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274653D+00 Symmetry=a1
+ MO Center= -5.1D-18, -1.6D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297527 1 O s 20 0.297527 2 O s
+ 2 0.284603 1 O s 16 0.284603 2 O s
+ 30 0.238716 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.163672D+00 Symmetry=b2
+ MO Center= -5.8D-20, 4.3D-16, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367156 1 O s 20 -0.367156 2 O s
+ 2 0.326621 1 O s 16 -0.326621 2 O s
+ 32 -0.223750 3 C py 1 -0.153506 1 O s
+ 15 0.153506 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.648227D-01 Symmetry=a1
+ MO Center= 1.1D-19, 1.9D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323088 4 C s 48 0.317480 4 C s
+ 33 0.216936 3 C pz 43 -0.179415 4 C s
+ 30 0.161217 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269100D-01 Symmetry=a1
+ MO Center= -4.6D-18, -2.9D-18, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272087 3 C s 47 -0.221137 4 C pz
+ 6 -0.210350 1 O s 20 -0.210350 2 O s
+ 4 0.200175 1 O py 18 -0.200175 2 O py
+ 48 -0.161691 4 C s 34 0.157902 3 C s
+ 8 0.152416 1 O py 22 -0.152416 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.357192D-01 Symmetry=a1
+ MO Center= -2.0D-20, 8.6D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330579 3 C pz 4 -0.266317 1 O py
+ 18 0.266317 2 O py 47 -0.258162 4 C pz
+ 8 -0.197148 1 O py 22 0.197148 2 O py
+ 51 -0.153099 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.335855D-01 Symmetry=b2
+ MO Center= 2.7D-20, -7.3D-17, 8.1D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283730 3 C py 46 0.238761 4 C py
+ 5 -0.225518 1 O pz 19 0.225518 2 O pz
+ 9 -0.173976 1 O pz 23 0.173976 2 O pz
+ 4 -0.169240 1 O py 18 -0.169240 2 O py
+ 50 0.154407 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.864762D-01 Symmetry=b1
+ MO Center= 1.7D-18, -2.5D-18, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323981 1 O px 17 0.323981 2 O px
+ 31 0.289145 3 C px 7 0.245867 1 O px
+ 21 0.245867 2 O px 35 0.175200 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.566803D-01 Symmetry=b2
+ MO Center= 2.7D-19, 9.9D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311808 4 C py 58 -0.244301 5 H s
+ 60 0.244301 6 H s 32 -0.218969 3 C py
+ 4 0.203860 1 O py 18 0.203860 2 O py
+ 57 -0.200402 5 H s 59 0.200402 6 H s
+ 8 0.161685 1 O py 22 0.161685 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.422337D-01 Symmetry=a1
+ MO Center= 3.5D-18, -1.1D-16, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384790 1 O pz 19 0.384790 2 O pz
+ 9 0.339086 1 O pz 23 0.339086 2 O pz
+ 48 -0.270650 4 C s 47 0.229967 4 C pz
+ 33 -0.196959 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.352488D-01 Symmetry=a2
+ MO Center= -7.7D-18, 1.8D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428530 1 O px 17 -0.428530 2 O px
+ 7 0.392054 1 O px 21 -0.392054 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.215017D-01 Symmetry=b2
+ MO Center= 1.0D-17, -9.0D-17, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316872 1 O py 18 0.316872 2 O py
+ 5 -0.314723 1 O pz 19 0.314723 2 O pz
+ 8 0.287032 1 O py 22 0.287032 2 O py
+ 9 -0.259209 1 O pz 23 0.259209 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.138375D-01 Symmetry=b1
+ MO Center= 2.4D-17, 1.1D-16, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554388 4 C px 45 0.441737 4 C px
+ 3 -0.189681 1 O px 7 -0.189127 1 O px
+ 17 -0.189681 2 O px 21 -0.189127 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.346788D-01 Symmetry=a1
+ MO Center= -3.7D-17, -1.0D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.966934 4 C s 58 -1.560131 5 H s
+ 60 -1.560131 6 H s 51 0.953456 4 C pz
+ 37 0.239952 3 C pz 47 0.190463 4 C pz
+ 6 0.166515 1 O s 20 0.166515 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.528138D-01 Symmetry=b1
+ MO Center= 1.1D-17, 6.1D-16, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910298 3 C px 49 -0.590020 4 C px
+ 31 0.497012 3 C px 7 -0.405313 1 O px
+ 21 -0.405313 2 O px 3 -0.233294 1 O px
+ 17 -0.233294 2 O px 45 -0.166862 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.793678D-01 Symmetry=b2
+ MO Center= 6.1D-19, -1.1D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.891617 4 C py 58 1.900954 5 H s
+ 60 -1.900954 6 H s 36 -0.537741 3 C py
+ 46 0.328121 4 C py 6 -0.211459 1 O s
+ 20 0.211459 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.377554D-01 Symmetry=a1
+ MO Center= -3.9D-18, -3.6D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.475790 3 C s 51 2.309022 4 C pz
+ 48 -1.949259 4 C s 6 -0.889575 1 O s
+ 20 -0.889575 2 O s 37 0.819488 3 C pz
+ 8 -0.515748 1 O py 22 0.515748 2 O py
+ 9 -0.350596 1 O pz 23 -0.350596 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488214D-01 Symmetry=a1
+ MO Center= 7.2D-18, -3.4D-16, -3.9D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.042529 3 C pz 48 -2.537284 4 C s
+ 51 1.823887 4 C pz 6 1.344652 1 O s
+ 20 1.344652 2 O s 8 0.838715 1 O py
+ 22 -0.838715 2 O py 33 0.285610 3 C pz
+ 30 0.243676 3 C s 34 -0.206636 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.069174D-01 Symmetry=b2
+ MO Center= -4.1D-18, -2.6D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.262866 3 C py 6 1.855172 1 O s
+ 20 -1.855172 2 O s 50 -1.339488 4 C py
+ 58 -0.817921 5 H s 60 0.817921 6 H s
+ 9 0.711254 1 O pz 23 -0.711254 2 O pz
+ 8 0.543185 1 O py 22 0.543185 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.518290D-01 Symmetry=b1
+ MO Center= -1.1D-17, -9.9D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.908754 3 C px 31 -0.757071 3 C px
+ 45 -0.724771 4 C px 49 0.465110 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.211120D-01 Symmetry=a1
+ MO Center= 1.5D-16, -1.9D-14, -6.7D-03, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.389271 4 C s 37 1.360437 3 C pz
+ 30 0.851519 3 C s 34 -0.552908 3 C s
+ 33 -0.508676 3 C pz 6 0.448754 1 O s
+ 20 0.448754 2 O s 51 -0.392946 4 C pz
+ 47 0.389490 4 C pz 57 0.296612 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.356372D-01 Symmetry=a1
+ MO Center= 7.3D-17, 1.4D-15, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.652852 3 C pz 34 0.855426 3 C s
+ 51 0.791497 4 C pz 33 -0.697681 3 C pz
+ 44 -0.675965 4 C s 30 -0.462885 3 C s
+ 57 -0.443905 5 H s 59 -0.443905 6 H s
+ 6 0.284709 1 O s 20 0.284709 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.368588D-01 Symmetry=b1
+ MO Center= -1.9D-17, -5.8D-18, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.214900 3 C px 49 -1.173350 4 C px
+ 45 0.847028 4 C px 31 -0.718123 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12623225
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.764164055858 0.000000000000 0.000000000000
+ 0.000000000000 161.281782566075 0.000000000000
+ 0.000000000000 0.000000000000 147.482381489783
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.633244 0.000000 -0.103334
+
+ 2 2 0 0 -21.023911 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.504919 0.000000 76.799868
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.269902 0.000000 93.919408
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ old potential
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.101779 -1.357560 0.000000 -0.000871 -0.000624
+ 2 o 0.000000 2.101779 -1.357560 0.000000 0.000871 -0.000624
+ 3 c 0.000000 0.000000 -0.128328 0.000000 0.000000 0.002289
+ 4 c 0.000000 0.000000 2.533676 0.000000 0.000000 -0.001190
+ 5 h 0.000000 -1.749325 3.592770 0.000000 -0.000199 0.000075
+ 6 h 0.000000 1.749325 3.592770 -0.000000 0.000199 0.000075
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 2 -226.75723698 -3.0D-04 0.00107 0.00048 0.01213 0.02576 30.5
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28847 0.00107
+ 2 Stretch 2 3 1.28847 0.00107
+ 3 Stretch 3 4 1.40867 -0.00104
+ 4 Stretch 4 5 1.08214 0.00021
+ 5 Stretch 4 6 1.08214 0.00021
+ 6 Bend 1 3 2 119.35728 -0.00009
+ 7 Bend 1 3 4 120.32136 0.00004
+ 8 Bend 2 3 4 120.32136 0.00004
+ 9 Bend 3 4 5 121.19196 -0.00001
+ 10 Bend 3 4 6 121.19196 -0.00001
+ 11 Bend 5 4 6 117.61608 0.00003
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09949912 -1.35826745 1.720
+ 2 0.00000000 2.09949912 -1.35826745 1.720
+ 3 0.00000000 0.00000000 -0.13049186 2.000
+ 4 0.00000000 0.00000000 2.53468783 2.000
+ 5 0.00000000 -1.74860382 3.59405320 1.300
+ 6 0.00000000 1.74860382 3.59405320 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.055 angstrom**2
+ molecular volume = 68.508 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 30.6s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 30.7s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.507468340074
+ -elcefc- energy = -13.339664641684
+ -efcefc- energy = 0.418973828880
+ -lambda- energy = 0.002875678075
+ -solnrg- energy = -0.413222472730
+ -allefc- energy = -0.832196301610 -0.837947657759
+ -ecos - energy = 12.926442168954
+ Alternative 2
+ -atmefc- energy = 12.507468340074
+ -elcefc- energy = -13.339664641684
+ -solnrg- energy = -0.416098150805
+ -allefc- energy = -0.832196301610
+ -ecos - energy = 12.926442168954
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7572359629 6.68D-03 1.64D-03 30.9
+ Alternative 1
+ -atmefc- energy = 12.506732693739
+ -elcefc- energy = -13.338804347006
+ -efcefc- energy = 0.418913032992
+ -lambda- energy = 0.002877206358
+ -solnrg- energy = -0.413158620276
+ -allefc- energy = -0.832071653268 -0.837826065984
+ -ecos - energy = 12.925645726731
+ Alternative 2
+ -atmefc- energy = 12.506732693739
+ -elcefc- energy = -13.338804347006
+ -solnrg- energy = -0.416035826634
+ -allefc- energy = -0.832071653268
+ -ecos - energy = 12.925645726731
+ 2 -226.7572405042 3.58D-04 2.07D-04 31.6
+ Alternative 1
+ -atmefc- energy = 12.506577669722
+ -elcefc- energy = -13.338620500132
+ -efcefc- energy = 0.418898974666
+ -lambda- energy = 0.002877559461
+ -solnrg- energy = -0.413143855745
+ -allefc- energy = -0.832042830411 -0.837797949332
+ -ecos - energy = 12.925476644388
+ Alternative 2
+ -atmefc- energy = 12.506577669722
+ -elcefc- energy = -13.338620500132
+ -solnrg- energy = -0.416021415205
+ -allefc- energy = -0.832042830411
+ -ecos - energy = 12.925476644388
+ 3 -226.7572405306 8.13D-05 4.47D-05 32.1
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572405306
+ (electrostatic) solvation energy = 226.7572405306 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757240530572
+ One-electron energy = -548.296491799583
+ Two-electron energy = 203.842719322904
+ Nuclear repulsion energy = 104.771055301719
+ COSMO energy = 12.925476644388
+
+ Time for solution = 1.6s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4055
+ 2 -20.4055
+ 3 -11.2453
+ 4 -11.0918
+ 5 -1.2756
+ 6 -1.1643
+ 7 -0.8642
+ 8 -0.6270
+ 9 -0.5360
+ 10 -0.5337
+ 11 -0.4870
+ 12 -0.4569
+ 13 -0.3422
+ 14 -0.3354
+ 15 -0.3216
+ 16 -0.2135
+ 17 0.3348
+ 18 0.3532
+ 19 0.3796
+ 20 0.5377
+ 21 0.5488
+ 22 0.6070
+ 23 0.8519
+ 24 0.9221
+ 25 0.9355
+ 26 0.9367
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.275626D+00 Symmetry=a1
+ MO Center= 2.0D-32, -6.3D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297184 1 O s 20 0.297184 2 O s
+ 2 0.284598 1 O s 16 0.284598 2 O s
+ 30 0.238957 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.164330D+00 Symmetry=b2
+ MO Center= -7.2D-20, 3.3D-16, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366830 1 O s 20 -0.366830 2 O s
+ 2 0.326566 1 O s 16 -0.326566 2 O s
+ 32 -0.224400 3 C py 1 -0.153493 1 O s
+ 15 0.153493 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.642357D-01 Symmetry=a1
+ MO Center= 7.6D-20, 1.7D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323105 4 C s 48 0.317676 4 C s
+ 33 0.216592 3 C pz 43 -0.179429 4 C s
+ 30 0.160783 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269525D-01 Symmetry=a1
+ MO Center= -5.2D-18, -8.6D-18, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272105 3 C s 47 -0.220174 4 C pz
+ 6 -0.210838 1 O s 20 -0.210838 2 O s
+ 4 0.200924 1 O py 18 -0.200924 2 O py
+ 48 -0.161190 4 C s 34 0.157316 3 C s
+ 8 0.152935 1 O py 22 -0.152935 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.360471D-01 Symmetry=a1
+ MO Center= 6.9D-20, 4.2D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330315 3 C pz 4 -0.265980 1 O py
+ 18 0.265980 2 O py 47 -0.258081 4 C pz
+ 8 -0.196751 1 O py 22 0.196751 2 O py
+ 51 -0.152876 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.336742D-01 Symmetry=b2
+ MO Center= 2.6D-20, -9.3D-18, 6.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284757 3 C py 46 0.237024 4 C py
+ 5 -0.226313 1 O pz 19 0.226313 2 O pz
+ 9 -0.174517 1 O pz 23 0.174517 2 O pz
+ 4 -0.170390 1 O py 18 -0.170390 2 O py
+ 50 0.153663 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.869567D-01 Symmetry=b1
+ MO Center= 2.3D-18, 1.3D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324165 1 O px 17 0.324165 2 O px
+ 31 0.289315 3 C px 7 0.245874 1 O px
+ 21 0.245874 2 O px 35 0.174939 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.569489D-01 Symmetry=b2
+ MO Center= 2.8D-19, -1.2D-16, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313031 4 C py 58 -0.244861 5 H s
+ 60 0.244861 6 H s 32 -0.217563 3 C py
+ 4 0.203108 1 O py 18 0.203108 2 O py
+ 57 -0.201020 5 H s 59 0.201020 6 H s
+ 8 0.160988 1 O py 22 0.160988 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.421720D-01 Symmetry=a1
+ MO Center= 4.0D-18, -9.4D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384484 1 O pz 19 0.384484 2 O pz
+ 9 0.338838 1 O pz 23 0.338838 2 O pz
+ 48 -0.270736 4 C s 47 0.230765 4 C pz
+ 33 -0.197326 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.353627D-01 Symmetry=a2
+ MO Center= -7.7D-18, 3.8D-17, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428576 1 O px 17 -0.428576 2 O px
+ 7 0.392040 1 O px 21 -0.392040 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.216351D-01 Symmetry=b2
+ MO Center= 1.0D-17, -2.1D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316938 1 O py 18 0.316938 2 O py
+ 5 -0.314768 1 O pz 19 0.314768 2 O pz
+ 8 0.287001 1 O py 22 0.287001 2 O py
+ 9 -0.259222 1 O pz 23 0.259222 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.135439D-01 Symmetry=b1
+ MO Center= 1.3D-18, -1.2D-16, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555216 4 C px 45 0.441997 4 C px
+ 3 -0.188940 1 O px 7 -0.188461 1 O px
+ 17 -0.188940 2 O px 21 -0.188461 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.347668D-01 Symmetry=a1
+ MO Center= -1.0D-19, 5.0D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969024 4 C s 58 -1.560864 5 H s
+ 60 -1.560864 6 H s 51 0.953522 4 C pz
+ 37 0.240335 3 C pz 47 0.190154 4 C pz
+ 6 0.167369 1 O s 20 0.167369 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.531806D-01 Symmetry=b1
+ MO Center= 1.1D-17, 7.0D-16, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910838 3 C px 49 -0.588319 4 C px
+ 31 0.497091 3 C px 7 -0.406416 1 O px
+ 21 -0.406416 2 O px 3 -0.233699 1 O px
+ 17 -0.233699 2 O px 45 -0.166504 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.796120D-01 Symmetry=b2
+ MO Center= 6.1D-19, 4.2D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901831 5 H s 60 -1.901831 6 H s
+ 50 1.891782 4 C py 36 -0.538252 3 C py
+ 46 0.328104 4 C py 6 -0.212398 1 O s
+ 20 0.212398 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.376845D-01 Symmetry=a1
+ MO Center= -4.0D-18, -3.0D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.471221 3 C s 51 2.308432 4 C pz
+ 48 -1.942601 4 C s 6 -0.890594 1 O s
+ 20 -0.890594 2 O s 37 0.819344 3 C pz
+ 8 -0.514511 1 O py 22 0.514511 2 O py
+ 9 -0.351078 1 O pz 23 -0.351078 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488203D-01 Symmetry=a1
+ MO Center= 1.1D-18, 3.7D-16, -4.5D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.043887 3 C pz 48 -2.526887 4 C s
+ 51 1.816074 4 C pz 6 1.352037 1 O s
+ 20 1.352037 2 O s 8 0.841064 1 O py
+ 22 -0.841064 2 O py 33 0.285094 3 C pz
+ 30 0.243972 3 C s 34 -0.230896 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.069974D-01 Symmetry=b2
+ MO Center= -4.1D-18, 9.4D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.264971 3 C py 6 1.858781 1 O s
+ 20 -1.858781 2 O s 50 -1.334814 4 C py
+ 58 -0.815583 5 H s 60 0.815583 6 H s
+ 9 0.711651 1 O pz 23 -0.711651 2 O pz
+ 8 0.542245 1 O py 22 0.542245 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519361D-01 Symmetry=b1
+ MO Center= -1.9D-17, 7.1D-19, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913250 3 C px 31 -0.759916 3 C px
+ 45 -0.721773 4 C px 49 0.460744 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.221083D-01 Symmetry=a1
+ MO Center= 1.4D-16, -1.9D-14, 4.3D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.393951 4 C s 37 1.318703 3 C pz
+ 30 0.857960 3 C s 34 -0.566055 3 C s
+ 33 -0.488059 3 C pz 6 0.439604 1 O s
+ 20 0.439604 2 O s 51 -0.416756 4 C pz
+ 47 0.398292 4 C pz 57 0.308311 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.354966D-01 Symmetry=a1
+ MO Center= 1.2D-17, 9.3D-16, 7.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.676388 3 C pz 34 0.839575 3 C s
+ 51 0.789702 4 C pz 33 -0.716049 3 C pz
+ 44 -0.662879 4 C s 57 -0.436980 5 H s
+ 59 -0.436980 6 H s 30 -0.433873 3 C s
+ 6 0.292506 1 O s 20 0.292506 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366647D-01 Symmetry=b1
+ MO Center= -1.9D-17, -7.1D-19, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.210994 3 C px 49 -1.174569 4 C px
+ 45 0.849775 4 C px 31 -0.714627 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12681608
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.592389675169 0.000000000000 0.000000000000
+ 0.000000000000 161.421489367849 0.000000000000
+ 0.000000000000 0.000000000000 147.170900307321
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.64 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.624082 0.000000 -0.118997
+
+ 2 2 0 0 -21.026504 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.482631 0.000000 76.641576
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.289746 0.000000 94.002708
+
+
+ Parallel integral file used 14 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-9.3D-06 hess= 5.8D-06 energy= -226.757241 mode=downhill
+ new step= 0.81 predicted energy= -226.757241
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 3
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11124077 -0.71869176
+ 2 o 8.0000 0.00000000 1.11124077 -0.71869176
+ 3 c 6.0000 0.00000000 0.00000000 -0.06883164
+ 4 c 6.0000 0.00000000 0.00000000 1.34119549
+ 5 h 1.0000 0.00000000 -0.92539525 1.90175969
+ 6 h 1.0000 0.00000000 0.92539525 1.90175969
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7631975602
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1159642481
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09994057 -1.35813049 1.720
+ 2 0.00000000 2.09994057 -1.35813049 1.720
+ 3 0.00000000 0.00000000 -0.13007295 2.000
+ 4 0.00000000 0.00000000 2.53449198 2.000
+ 5 0.00000000 -1.74874345 3.59380471 1.300
+ 6 0.00000000 1.74874345 3.59380471 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 96, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 914
+ molecular surface = 88.058 angstrom**2
+ molecular volume = 68.509 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 32.4s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 32.5s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.506441760430
+ -elcefc- energy = -13.338484494169
+ -efcefc- energy = 0.418898560648
+ -lambda- energy = 0.002877193779
+ -solnrg- energy = -0.413144173090
+ -allefc- energy = -0.832042733739 -0.837797121297
+ -ecos - energy = 12.925340321078
+ Alternative 2
+ -atmefc- energy = 12.506441760430
+ -elcefc- energy = -13.338484494169
+ -solnrg- energy = -0.416021366869
+ -allefc- energy = -0.832042733739
+ -ecos - energy = 12.925340321078
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7572405842 1.28D-03 3.18D-04 32.7
+ Alternative 1
+ -atmefc- energy = 12.506547111477
+ -elcefc- energy = -13.338607051913
+ -efcefc- energy = 0.418906961031
+ -lambda- energy = 0.002876990813
+ -solnrg- energy = -0.413152979404
+ -allefc- energy = -0.832059940436 -0.837813922062
+ -ecos - energy = 12.925454072508
+ Alternative 2
+ -atmefc- energy = 12.506547111477
+ -elcefc- energy = -13.338607051913
+ -solnrg- energy = -0.416029970218
+ -allefc- energy = -0.832059940436
+ -ecos - energy = 12.925454072508
+ 2 -226.7572407451 5.11D-05 3.03D-05 33.4
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572407451
+ (electrostatic) solvation energy = 226.7572407451 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757240745089
+ One-electron energy = -548.281321158390
+ Two-electron energy = 203.835428780630
+ Nuclear repulsion energy = 104.763197560162
+ COSMO energy = 12.925454072508
+
+ Time for solution = 1.0s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4055
+ 2 -20.4055
+ 3 -11.2453
+ 4 -11.0918
+ 5 -1.2754
+ 6 -1.1642
+ 7 -0.8643
+ 8 -0.6269
+ 9 -0.5360
+ 10 -0.5337
+ 11 -0.4869
+ 12 -0.4569
+ 13 -0.3422
+ 14 -0.3353
+ 15 -0.3216
+ 16 -0.2136
+ 17 0.3348
+ 18 0.3531
+ 19 0.3796
+ 20 0.5377
+ 21 0.5488
+ 22 0.6070
+ 23 0.8519
+ 24 0.9219
+ 25 0.9355
+ 26 0.9367
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.275447D+00 Symmetry=a1
+ MO Center= 4.7D-20, -6.7D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297251 1 O s 20 0.297251 2 O s
+ 2 0.284600 1 O s 16 0.284600 2 O s
+ 30 0.238911 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.164213D+00 Symmetry=b2
+ MO Center= -6.9D-20, -1.5D-16, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366892 1 O s 20 -0.366892 2 O s
+ 2 0.326578 1 O s 16 -0.326578 2 O s
+ 32 -0.224275 3 C py 1 -0.153496 1 O s
+ 15 0.153496 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.643481D-01 Symmetry=a1
+ MO Center= 8.3D-20, -4.4D-18, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323097 4 C s 48 0.317638 4 C s
+ 33 0.216661 3 C pz 43 -0.179425 4 C s
+ 30 0.160875 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269477D-01 Symmetry=a1
+ MO Center= -5.1D-18, 3.4D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272101 3 C s 47 -0.220337 4 C pz
+ 6 -0.210747 1 O s 20 -0.210747 2 O s
+ 4 0.200795 1 O py 18 -0.200795 2 O py
+ 48 -0.161284 4 C s 34 0.157415 3 C s
+ 8 0.152844 1 O py 22 -0.152844 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.359880D-01 Symmetry=a1
+ MO Center= 5.5D-20, 6.6D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330360 3 C pz 4 -0.266034 1 O py
+ 18 0.266034 2 O py 47 -0.258106 4 C pz
+ 8 -0.196816 1 O py 22 0.196816 2 O py
+ 51 -0.152943 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.336609D-01 Symmetry=b2
+ MO Center= 2.7D-20, 5.7D-17, 7.1D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284585 3 C py 46 0.237324 4 C py
+ 5 -0.226177 1 O pz 19 0.226177 2 O pz
+ 9 -0.174422 1 O pz 23 0.174422 2 O pz
+ 4 -0.170185 1 O py 18 -0.170185 2 O py
+ 50 0.153788 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.868703D-01 Symmetry=b1
+ MO Center= 2.3D-18, 5.5D-18, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324133 1 O px 17 0.324133 2 O px
+ 31 0.289284 3 C px 7 0.245873 1 O px
+ 21 0.245873 2 O px 35 0.174988 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.568963D-01 Symmetry=b2
+ MO Center= 2.8D-19, -1.2D-16, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.312811 4 C py 58 -0.244783 5 H s
+ 60 0.244783 6 H s 32 -0.217812 3 C py
+ 4 0.203242 1 O py 18 0.203242 2 O py
+ 57 -0.200915 5 H s 59 0.200915 6 H s
+ 8 0.161111 1 O py 22 0.161111 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.421913D-01 Symmetry=a1
+ MO Center= 3.9D-18, 7.0D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384542 1 O pz 19 0.384542 2 O pz
+ 9 0.338879 1 O pz 23 0.338879 2 O pz
+ 48 -0.270745 4 C s 47 0.230619 4 C pz
+ 33 -0.197256 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.353473D-01 Symmetry=a2
+ MO Center= -1.9D-19, -7.2D-17, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428568 1 O px 17 -0.428568 2 O px
+ 7 0.392041 1 O px 21 -0.392041 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.216193D-01 Symmetry=b2
+ MO Center= 1.3D-24, -3.3D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316924 1 O py 18 0.316924 2 O py
+ 5 -0.314760 1 O pz 19 0.314760 2 O pz
+ 8 0.287004 1 O py 22 0.287004 2 O py
+ 9 -0.259215 1 O pz 23 0.259215 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.136012D-01 Symmetry=b1
+ MO Center= 1.3D-18, -2.2D-18, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555090 4 C px 45 0.441955 4 C px
+ 3 -0.189069 1 O px 7 -0.188565 1 O px
+ 17 -0.189069 2 O px 21 -0.188565 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.347523D-01 Symmetry=a1
+ MO Center= -3.6D-20, 1.7D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.968626 4 C s 58 -1.560723 5 H s
+ 60 -1.560723 6 H s 51 0.953513 4 C pz
+ 37 0.240266 3 C pz 47 0.190213 4 C pz
+ 6 0.167209 1 O s 20 0.167209 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.531065D-01 Symmetry=b1
+ MO Center= -2.6D-18, -4.7D-17, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910729 3 C px 49 -0.588615 4 C px
+ 31 0.497084 3 C px 7 -0.406211 1 O px
+ 21 -0.406211 2 O px 3 -0.233632 1 O px
+ 17 -0.233632 2 O px 45 -0.166554 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.795668D-01 Symmetry=b2
+ MO Center= -1.4D-24, -1.8D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901657 5 H s 60 -1.901657 6 H s
+ 50 1.891756 4 C py 36 -0.538145 3 C py
+ 46 0.328109 4 C py 6 -0.212211 1 O s
+ 20 0.212211 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.376981D-01 Symmetry=a1
+ MO Center= 1.6D-20, -6.2D-17, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.472164 3 C s 51 2.308079 4 C pz
+ 48 -1.943250 4 C s 6 -0.890741 1 O s
+ 20 -0.890741 2 O s 37 0.818599 3 C pz
+ 8 -0.514966 1 O py 22 0.514966 2 O py
+ 9 -0.350964 1 O pz 23 -0.350964 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.488175D-01 Symmetry=a1
+ MO Center= -2.5D-20, -5.4D-16, -4.3D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.043836 3 C pz 48 -2.529406 4 C s
+ 51 1.818168 4 C pz 6 1.350374 1 O s
+ 20 1.350374 2 O s 8 0.840476 1 O py
+ 22 -0.840476 2 O py 33 0.285225 3 C pz
+ 30 0.243912 3 C s 34 -0.225053 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.069799D-01 Symmetry=b2
+ MO Center= 2.6D-23, 9.8D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.264571 3 C py 6 1.858083 1 O s
+ 20 -1.858083 2 O s 50 -1.335738 4 C py
+ 58 -0.816049 5 H s 60 0.816049 6 H s
+ 9 0.711578 1 O pz 23 -0.711578 2 O pz
+ 8 0.542430 1 O py 22 0.542430 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519145D-01 Symmetry=b1
+ MO Center= 1.8D-19, 3.2D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.912439 3 C px 31 -0.759401 3 C px
+ 45 -0.722314 4 C px 49 0.461532 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.219122D-01 Symmetry=a1
+ MO Center= 1.4D-16, -1.9D-14, 3.2D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.392923 4 C s 37 1.327860 3 C pz
+ 30 0.856529 3 C s 34 -0.563064 3 C s
+ 33 -0.492596 3 C pz 6 0.441574 1 O s
+ 20 0.441574 2 O s 51 -0.411620 4 C pz
+ 47 0.396457 4 C pz 57 0.305760 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.355235D-01 Symmetry=a1
+ MO Center= 6.3D-18, 1.2D-15, 7.9D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.671016 3 C pz 34 0.843040 3 C s
+ 51 0.790405 4 C pz 33 -0.712220 3 C pz
+ 44 -0.665577 4 C s 30 -0.440082 3 C s
+ 57 -0.438561 5 H s 59 -0.438561 6 H s
+ 6 0.290720 1 O s 20 0.290720 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.367013D-01 Symmetry=b1
+ MO Center= -3.2D-17, 1.3D-18, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.211709 3 C px 49 -1.174357 4 C px
+ 45 0.849279 4 C px 31 -0.715265 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12670304
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.625614422310 0.000000000000 0.000000000000
+ 0.000000000000 161.394426179943 0.000000000000
+ 0.000000000000 0.000000000000 147.231188242366
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.625357 0.000000 -0.115964
+
+ 2 2 0 0 -21.026086 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.486775 0.000000 76.672214
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.286987 0.000000 93.986571
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ old potential
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.099941 -1.358130 0.000000 0.000248 -0.000148
+ 2 o 0.000000 2.099941 -1.358130 0.000000 -0.000248 -0.000148
+ 3 c 0.000000 0.000000 -0.130073 0.000000 0.000000 0.000532
+ 4 c 0.000000 0.000000 2.534492 0.000000 0.000000 -0.000318
+ 5 h 0.000000 -1.748743 3.593805 0.000000 -0.000020 0.000041
+ 6 h 0.000000 1.748743 3.593805 0.000000 0.000020 0.000041
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.04 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.04 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -226.75724075 -3.8D-06 0.00024 0.00011 0.00088 0.00184 34.0
+ ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28731 -0.00014
+ 2 Stretch 2 3 1.28731 -0.00014
+ 3 Stretch 3 4 1.41003 -0.00024
+ 4 Stretch 4 5 1.08194 0.00004
+ 5 Stretch 4 6 1.08194 0.00004
+ 6 Bend 1 3 2 119.36131 -0.00022
+ 7 Bend 1 3 4 120.31935 0.00011
+ 8 Bend 2 3 4 120.31935 0.00011
+ 9 Bend 3 4 5 121.20566 0.00001
+ 10 Bend 3 4 6 121.20566 0.00001
+ 11 Bend 5 4 6 117.58868 -0.00002
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10097673 -1.35740759 1.720
+ 2 0.00000000 2.10097673 -1.35740759 1.720
+ 3 0.00000000 0.00000000 -0.13102651 2.000
+ 4 0.00000000 0.00000000 2.53443655 2.000
+ 5 0.00000000 -1.74864337 3.59358631 1.300
+ 6 0.00000000 1.74864337 3.59358631 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 88.061 angstrom**2
+ molecular volume = 68.510 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 34.0s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 34.1s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.505848889660
+ -elcefc- energy = -13.337831604720
+ -efcefc- energy = 0.418868631676
+ -lambda- energy = 0.002877274147
+ -solnrg- energy = -0.413114083383
+ -allefc- energy = -0.831982715059 -0.837737263353
+ -ecos - energy = 12.924717521337
+ Alternative 2
+ -atmefc- energy = 12.505848889660
+ -elcefc- energy = -13.337831604720
+ -solnrg- energy = -0.415991357530
+ -allefc- energy = -0.831982715059
+ -ecos - energy = 12.924717521337
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7572404490 2.77D-03 8.26D-04 34.3
+ Alternative 1
+ -atmefc- energy = 12.505745365337
+ -elcefc- energy = -13.337708353925
+ -efcefc- energy = 0.418859176655
+ -lambda- energy = 0.002877682360
+ -solnrg- energy = -0.413103811934
+ -allefc- energy = -0.831962988589 -0.837718353309
+ -ecos - energy = 12.924604541991
+ Alternative 2
+ -atmefc- energy = 12.505745365337
+ -elcefc- energy = -13.337708353925
+ -solnrg- energy = -0.415981494294
+ -allefc- energy = -0.831962988589
+ -ecos - energy = 12.924604541991
+ 2 -226.7572411187 4.80D-05 2.93D-05 35.0
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572411187
+ (electrostatic) solvation energy = 226.7572411187 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757241118729
+ One-electron energy = -548.256281004444
+ Two-electron energy = 203.822463715199
+ Nuclear repulsion energy = 104.751971628525
+ COSMO energy = 12.924604541991
+
+ Time for solution = 1.0s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4057
+ 2 -20.4056
+ 3 -11.2454
+ 4 -11.0917
+ 5 -1.2754
+ 6 -1.1644
+ 7 -0.8642
+ 8 -0.6270
+ 9 -0.5359
+ 10 -0.5337
+ 11 -0.4869
+ 12 -0.4570
+ 13 -0.3421
+ 14 -0.3355
+ 15 -0.3218
+ 16 -0.2135
+ 17 0.3348
+ 18 0.3530
+ 19 0.3796
+ 20 0.5376
+ 21 0.5487
+ 22 0.6071
+ 23 0.8520
+ 24 0.9217
+ 25 0.9355
+ 26 0.9367
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.275426D+00 Symmetry=a1
+ MO Center= 7.4D-20, -4.5D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297297 1 O s 20 0.297297 2 O s
+ 2 0.284618 1 O s 16 0.284618 2 O s
+ 30 0.238918 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.164393D+00 Symmetry=b2
+ MO Center= -6.9D-20, 1.8D-16, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366865 1 O s 20 -0.366865 2 O s
+ 2 0.326563 1 O s 16 -0.326563 2 O s
+ 32 -0.224320 3 C py 1 -0.153487 1 O s
+ 15 0.153487 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.641637D-01 Symmetry=a1
+ MO Center= -2.1D-20, -1.8D-18, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323101 4 C s 48 0.317638 4 C s
+ 33 0.216498 3 C pz 43 -0.179421 4 C s
+ 30 0.160754 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269799D-01 Symmetry=a1
+ MO Center= -1.6D-19, -3.4D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272160 3 C s 47 -0.220093 4 C pz
+ 6 -0.210921 1 O s 20 -0.210921 2 O s
+ 4 0.201047 1 O py 18 -0.201047 2 O py
+ 48 -0.161056 4 C s 34 0.157481 3 C s
+ 8 0.152994 1 O py 22 -0.152994 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.359411D-01 Symmetry=a1
+ MO Center= -1.4D-34, 3.6D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330351 3 C pz 4 -0.265811 1 O py
+ 18 0.265811 2 O py 47 -0.258112 4 C pz
+ 8 -0.196627 1 O py 22 0.196627 2 O py
+ 51 -0.152810 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.336879D-01 Symmetry=b2
+ MO Center= 2.7D-20, -4.9D-17, 6.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284762 3 C py 46 0.236982 4 C py
+ 5 -0.226225 1 O pz 19 0.226225 2 O pz
+ 9 -0.174478 1 O pz 23 0.174478 2 O pz
+ 4 -0.170577 1 O py 18 -0.170577 2 O py
+ 50 0.153616 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.868756D-01 Symmetry=b1
+ MO Center= 2.2D-18, -3.4D-18, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324191 1 O px 17 0.324191 2 O px
+ 31 0.289253 3 C px 7 0.245917 1 O px
+ 21 0.245917 2 O px 35 0.174993 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.569732D-01 Symmetry=b2
+ MO Center= 2.8D-19, -3.7D-17, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313028 4 C py 58 -0.244878 5 H s
+ 60 0.244878 6 H s 32 -0.217562 3 C py
+ 4 0.203304 1 O py 18 0.203304 2 O py
+ 57 -0.201016 5 H s 59 0.201016 6 H s
+ 8 0.161161 1 O py 22 0.161161 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.420708D-01 Symmetry=a1
+ MO Center= -4.5D-23, 1.2D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384563 1 O pz 19 0.384563 2 O pz
+ 9 0.338888 1 O pz 23 0.338888 2 O pz
+ 48 -0.270879 4 C s 47 0.230811 4 C pz
+ 33 -0.197376 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.354619D-01 Symmetry=a2
+ MO Center= -1.9D-19, 1.1D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428558 1 O px 17 -0.428558 2 O px
+ 7 0.392003 1 O px 21 -0.392003 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.218115D-01 Symmetry=b2
+ MO Center= -6.8D-23, -2.6D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316498 1 O py 5 -0.315076 1 O pz
+ 18 0.316498 2 O py 19 0.315076 2 O pz
+ 8 0.286576 1 O py 22 0.286576 2 O py
+ 9 -0.259522 1 O pz 23 0.259522 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.135033D-01 Symmetry=b1
+ MO Center= 1.2D-18, 7.0D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555224 4 C px 45 0.441966 4 C px
+ 3 -0.188992 1 O px 7 -0.188493 1 O px
+ 17 -0.188992 2 O px 21 -0.188493 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.347999D-01 Symmetry=a1
+ MO Center= 1.1D-19, -8.9D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969560 4 C s 58 -1.560887 5 H s
+ 60 -1.560887 6 H s 51 0.953169 4 C pz
+ 37 0.239901 3 C pz 47 0.190190 4 C pz
+ 6 0.167276 1 O s 20 0.167276 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.530023D-01 Symmetry=b1
+ MO Center= -2.6D-18, -1.5D-17, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910440 3 C px 49 -0.588118 4 C px
+ 31 0.497082 3 C px 7 -0.406171 1 O px
+ 21 -0.406171 2 O px 3 -0.233698 1 O px
+ 17 -0.233698 2 O px 45 -0.166522 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.796498D-01 Symmetry=b2
+ MO Center= -1.8D-24, -9.9D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.902220 5 H s 60 -1.902220 6 H s
+ 50 1.892256 4 C py 36 -0.538897 3 C py
+ 46 0.328127 4 C py 6 -0.212719 1 O s
+ 20 0.212719 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.376087D-01 Symmetry=a1
+ MO Center= 1.6D-20, 9.2D-17, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.469149 3 C s 51 2.305309 4 C pz
+ 48 -1.939186 4 C s 6 -0.891148 1 O s
+ 20 -0.891148 2 O s 37 0.817014 3 C pz
+ 8 -0.515799 1 O py 22 0.515799 2 O py
+ 9 -0.350363 1 O pz 23 -0.350363 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.487361D-01 Symmetry=a1
+ MO Center= -2.4D-20, 2.5D-16, -4.4D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.038971 3 C pz 48 -2.525689 4 C s
+ 51 1.817259 4 C pz 6 1.346801 1 O s
+ 20 1.346801 2 O s 8 0.839235 1 O py
+ 22 -0.839235 2 O py 33 0.285536 3 C pz
+ 30 0.243414 3 C s 34 -0.222574 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.071166D-01 Symmetry=b2
+ MO Center= 3.4D-23, 1.6D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.267018 3 C py 6 1.859946 1 O s
+ 20 -1.859946 2 O s 50 -1.334790 4 C py
+ 58 -0.815242 5 H s 60 0.815242 6 H s
+ 9 0.711244 1 O pz 23 -0.711244 2 O pz
+ 8 0.543606 1 O py 22 0.543606 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519811D-01 Symmetry=b1
+ MO Center= 2.4D-18, 3.1D-19, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913254 3 C px 31 -0.760080 3 C px
+ 45 -0.721670 4 C px 49 0.460693 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.217474D-01 Symmetry=a1
+ MO Center= 1.4D-16, -1.9D-14, 2.9D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.390735 4 C s 37 1.327067 3 C pz
+ 30 0.856613 3 C s 34 -0.564518 3 C s
+ 33 -0.494096 3 C pz 6 0.441181 1 O s
+ 20 0.441181 2 O s 51 -0.411592 4 C pz
+ 47 0.395375 4 C pz 57 0.305095 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.354566D-01 Symmetry=a1
+ MO Center= 6.2D-18, 1.2D-15, 7.9D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.664696 3 C pz 34 0.842889 3 C s
+ 51 0.791898 4 C pz 33 -0.713360 3 C pz
+ 44 -0.663523 4 C s 30 -0.439329 3 C s
+ 57 -0.439051 5 H s 59 -0.439051 6 H s
+ 6 0.288120 1 O s 20 0.288120 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366595D-01 Symmetry=b1
+ MO Center= -3.2D-17, -1.0D-17, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.210678 3 C px 49 -1.174454 4 C px
+ 45 0.849890 4 C px 31 -0.714586 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12652069
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.700487166157 0.000000000000 0.000000000000
+ 0.000000000000 161.330758853933 0.000000000000
+ 0.000000000000 0.000000000000 147.369728312224
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.621978 0.000000 -0.110889
+
+ 2 2 0 0 -21.027326 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 0.000000 0.000000
+ 2 0 2 0 -28.492551 0.000000 76.741159
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.286393 0.000000 93.951830
+
+
+ Parallel integral file used 14 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-1.2D-06 hess= 8.7D-07 energy= -226.757241 mode=downhill
+ new step= 0.72 predicted energy= -226.757241
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 4
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11163335 -0.71841795
+ 2 o 8.0000 0.00000000 1.11163335 -0.71841795
+ 3 c 6.0000 0.00000000 0.00000000 -0.06919285
+ 4 c 6.0000 0.00000000 0.00000000 1.34117451
+ 5 h 1.0000 0.00000000 -0.92535734 1.90167697
+ 6 h 1.0000 0.00000000 0.92535734 1.90167697
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7551587581
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1123313971
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps ) = 0.98724
+ surface charge correction = lagrangian
+
+ van der Waals surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10068244 -1.35761306 1.720
+ 2 0.00000000 2.10068244 -1.35761306 1.720
+ 3 0.00000000 0.00000000 -0.13075553 2.000
+ 4 0.00000000 0.00000000 2.53445233 2.000
+ 5 0.00000000 -1.74867181 3.59364840 1.300
+ 6 0.00000000 1.74867181 3.59364840 1.300
+ number of segments per atom = 320
+ number of points per atom = 320
+ atom ( nspa, nppa )
+ ----------------------
+ 1 ( 197, 0 ) 0
+ 2 ( 197, 0 ) 0
+ 3 ( 100, 0 ) 0
+ 4 ( 184, 0 ) 0
+ 5 ( 120, 0 ) 0
+ 6 ( 120, 0 ) 0
+ number of -cosmo- surface points = 918
+ molecular surface = 88.060 angstrom**2
+ molecular volume = 68.510 angstrom**3
+ G(cav/disp) = 1.300 kcal/mol
+ -lineq- algorithm = 0
+ -bem- low level = 3
+ -bem- from -icosahedral-
+ gaussian surface charge width = 4.50000
+ degree of switching = 1.00000
+ switching function tolerance = 0.00010
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ old potential
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 35.3s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 35.4s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.505943767937
+ -elcefc- energy = -13.337928679083
+ -efcefc- energy = 0.418870059110
+ -lambda- energy = 0.002877603537
+ -solnrg- energy = -0.413114852036
+ -allefc- energy = -0.831984911146 -0.837740118221
+ -ecos - energy = 12.924813827047
+ Alternative 2
+ -atmefc- energy = 12.505943767937
+ -elcefc- energy = -13.337928679083
+ -solnrg- energy = -0.415992455573
+ -allefc- energy = -0.831984911146
+ -ecos - energy = 12.924813827047
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7572411419 7.82D-04 2.33D-04 35.6
+ Alternative 1
+ -atmefc- energy = 12.505958797203
+ -elcefc- energy = -13.337946551483
+ -efcefc- energy = 0.418871402931
+ -lambda- energy = 0.002877525791
+ -solnrg- energy = -0.413116351349
+ -allefc- energy = -0.831987754280 -0.837742805863
+ -ecos - energy = 12.924830200135
+ Alternative 2
+ -atmefc- energy = 12.505958797203
+ -elcefc- energy = -13.337946551483
+ -solnrg- energy = -0.415993877140
+ -allefc- energy = -0.831987754280
+ -ecos - energy = 12.924830200135
+ 2 -226.7572411947 8.11D-06 4.44D-06 36.2
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7572411947
+ (electrostatic) solvation energy = 226.7572411947 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757241194700
+ One-electron energy = -548.263323588362
+ Two-electron energy = 203.826093435437
+ Nuclear repulsion energy = 104.755158758090
+ COSMO energy = 12.924830200135
+
+ Time for solution = 0.9s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4056
+ 2 -20.4056
+ 3 -11.2454
+ 4 -11.0917
+ 5 -1.2754
+ 6 -1.1643
+ 7 -0.8642
+ 8 -0.6270
+ 9 -0.5360
+ 10 -0.5337
+ 11 -0.4869
+ 12 -0.4570
+ 13 -0.3421
+ 14 -0.3354
+ 15 -0.3218
+ 16 -0.2135
+ 17 0.3348
+ 18 0.3530
+ 19 0.3796
+ 20 0.5376
+ 21 0.5488
+ 22 0.6071
+ 23 0.8520
+ 24 0.9218
+ 25 0.9355
+ 26 0.9367
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.275434D+00 Symmetry=a1
+ MO Center= 6.7D-20, -1.5D-20, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297285 1 O s 20 0.297285 2 O s
+ 2 0.284613 1 O s 16 0.284613 2 O s
+ 30 0.238916 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.164344D+00 Symmetry=b2
+ MO Center= -6.9D-20, 9.8D-17, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366872 1 O s 20 -0.366872 2 O s
+ 2 0.326567 1 O s 16 -0.326567 2 O s
+ 32 -0.224308 3 C py 1 -0.153489 1 O s
+ 15 0.153489 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.642157D-01 Symmetry=a1
+ MO Center= -1.5D-20, 1.2D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323099 4 C s 48 0.317637 4 C s
+ 33 0.216545 3 C pz 43 -0.179421 4 C s
+ 30 0.160790 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.269715D-01 Symmetry=a1
+ MO Center= -1.2D-19, -1.1D-16, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272143 3 C s 47 -0.220157 4 C pz
+ 6 -0.210874 1 O s 20 -0.210874 2 O s
+ 4 0.200980 1 O py 18 -0.200980 2 O py
+ 48 -0.161117 4 C s 34 0.157458 3 C s
+ 8 0.152953 1 O py 22 -0.152953 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.359555D-01 Symmetry=a1
+ MO Center= -1.7D-20, 5.8D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330352 3 C pz 4 -0.265872 1 O py
+ 18 0.265872 2 O py 47 -0.258112 4 C pz
+ 8 -0.196676 1 O py 22 0.196676 2 O py
+ 51 -0.152852 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.336810D-01 Symmetry=b2
+ MO Center= 2.7D-20, -3.9D-17, 6.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284718 3 C py 46 0.237071 4 C py
+ 5 -0.226215 1 O pz 19 0.226215 2 O pz
+ 9 -0.174466 1 O pz 23 0.174466 2 O pz
+ 4 -0.170470 1 O py 18 -0.170470 2 O py
+ 50 0.153660 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.868754D-01 Symmetry=b1
+ MO Center= 2.2D-18, -9.0D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324175 1 O px 17 0.324175 2 O px
+ 31 0.289263 3 C px 7 0.245904 1 O px
+ 21 0.245904 2 O px 35 0.174993 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.569510D-01 Symmetry=b2
+ MO Center= 6.6D-24, 1.5D-16, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.312970 4 C py 58 -0.244859 5 H s
+ 60 0.244859 6 H s 32 -0.217628 3 C py
+ 4 0.203284 1 O py 18 0.203284 2 O py
+ 57 -0.200990 5 H s 59 0.200990 6 H s
+ 8 0.161144 1 O py 22 0.161144 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.421066D-01 Symmetry=a1
+ MO Center= 1.3D-20, 1.1D-16, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384556 1 O pz 19 0.384556 2 O pz
+ 9 0.338883 1 O pz 23 0.338883 2 O pz
+ 48 -0.270849 4 C s 47 0.230758 4 C pz
+ 33 -0.197343 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.354305D-01 Symmetry=a2
+ MO Center= 7.9D-20, -9.5D-17, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428561 1 O px 17 -0.428561 2 O px
+ 7 0.392014 1 O px 21 -0.392014 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.217592D-01 Symmetry=b2
+ MO Center= -7.3D-23, 1.5D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316619 1 O py 18 0.316619 2 O py
+ 5 -0.314987 1 O pz 19 0.314987 2 O pz
+ 8 0.286695 1 O py 22 0.286695 2 O py
+ 9 -0.259435 1 O pz 23 0.259435 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.135311D-01 Symmetry=b1
+ MO Center= 1.2D-18, 6.8D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555195 4 C px 45 0.441965 4 C px
+ 3 -0.189010 1 O px 7 -0.188508 1 O px
+ 17 -0.189010 2 O px 21 -0.188508 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.347869D-01 Symmetry=a1
+ MO Center= -7.8D-20, -9.9D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.969296 4 C s 58 -1.560841 5 H s
+ 60 -1.560841 6 H s 51 0.953268 4 C pz
+ 37 0.240006 3 C pz 47 0.190196 4 C pz
+ 6 0.167258 1 O s 20 0.167258 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.530316D-01 Symmetry=b1
+ MO Center= -2.6D-18, 8.5D-17, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.910522 3 C px 49 -0.588251 4 C px
+ 31 0.497084 3 C px 7 -0.406185 1 O px
+ 21 -0.406185 2 O px 3 -0.233683 1 O px
+ 17 -0.233683 2 O px 45 -0.166526 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.796267D-01 Symmetry=b2
+ MO Center= -1.9D-24, 7.1D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.902059 5 H s 60 -1.902059 6 H s
+ 50 1.892115 4 C py 36 -0.538681 3 C py
+ 46 0.328122 4 C py 6 -0.212573 1 O s
+ 20 0.212573 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.376341D-01 Symmetry=a1
+ MO Center= -2.9D-19, -4.6D-17, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.470017 3 C s 51 2.305997 4 C pz
+ 48 -1.940206 4 C s 6 -0.891104 1 O s
+ 20 -0.891104 2 O s 37 0.817301 3 C pz
+ 8 -0.515608 1 O py 22 0.515608 2 O py
+ 9 -0.350529 1 O pz 23 -0.350529 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.487589D-01 Symmetry=a1
+ MO Center= -2.4D-20, 2.7D-16, -4.3D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.040397 3 C pz 48 -2.526852 4 C s
+ 51 1.817640 4 C pz 6 1.347767 1 O s
+ 20 1.347767 2 O s 8 0.839560 1 O py
+ 22 -0.839560 2 O py 33 0.285454 3 C pz
+ 30 0.243555 3 C s 34 -0.223037 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.070772D-01 Symmetry=b2
+ MO Center= 3.5D-23, -3.9D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.266324 3 C py 6 1.859417 1 O s
+ 20 -1.859417 2 O s 50 -1.335064 4 C py
+ 58 -0.815475 5 H s 60 0.815475 6 H s
+ 9 0.711340 1 O pz 23 -0.711340 2 O pz
+ 8 0.543273 1 O py 22 0.543273 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.519622D-01 Symmetry=b1
+ MO Center= 1.2D-21, 6.2D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913034 3 C px 31 -0.759895 3 C px
+ 45 -0.721845 4 C px 49 0.460919 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.217935D-01 Symmetry=a1
+ MO Center= 1.4D-16, -1.9D-14, 3.0D-02, r^2= 2.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 -1.391331 4 C s 37 1.327365 3 C pz
+ 30 0.856572 3 C s 34 -0.564082 3 C s
+ 33 -0.493709 3 C pz 6 0.441308 1 O s
+ 20 0.441308 2 O s 51 -0.411566 4 C pz
+ 47 0.395672 4 C pz 57 0.305261 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.354759D-01 Symmetry=a1
+ MO Center= 6.2D-18, 1.1D-15, 7.9D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.666432 3 C pz 34 0.842977 3 C s
+ 51 0.791497 4 C pz 33 -0.713010 3 C pz
+ 44 -0.664120 4 C s 30 -0.439593 3 C s
+ 57 -0.438927 5 H s 59 -0.438927 6 H s
+ 6 0.288834 1 O s 20 0.288834 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.366715D-01 Symmetry=b1
+ MO Center= -3.2D-17, -2.4D-18, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.210962 3 C px 49 -1.174431 4 C px
+ 45 0.849724 4 C px 31 -0.714770 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12657252
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.679225140128 0.000000000000 0.000000000000
+ 0.000000000000 161.348851619787 0.000000000000
+ 0.000000000000 0.000000000000 147.330373520341
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.622834 0.000000 -0.112331
+
+ 2 2 0 0 -21.027001 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 0.000000 0.000000
+ 2 0 2 0 -28.490790 0.000000 76.721574
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.286863 0.000000 93.961703
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ old potential
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.100682 -1.357613 0.000000 0.000000 0.000010
+ 2 o 0.000000 2.100682 -1.357613 0.000000 -0.000000 0.000010
+ 3 c 0.000000 0.000000 -0.130756 0.000000 0.000000 -0.000003
+ 4 c 0.000000 0.000000 2.534452 0.000000 0.000000 -0.000041
+ 5 h 0.000000 -1.748672 3.593648 0.000000 0.000023 0.000013
+ 6 h 0.000000 1.748672 3.593648 0.000000 -0.000023 0.000013
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.05 | 0.28 |
+ ----------------------------------------
+ | WALL | 0.05 | 0.28 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 36.9
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28733 -0.00001
+ 2 Stretch 2 3 1.28733 -0.00001
+ 3 Stretch 3 4 1.41037 -0.00002
+ 4 Stretch 4 5 1.08187 -0.00001
+ 5 Stretch 4 6 1.08187 -0.00001
+ 6 Bend 1 3 2 119.42774 0.00001
+ 7 Bend 1 3 4 120.28613 -0.00000
+ 8 Bend 2 3 4 120.28613 -0.00000
+ 9 Bend 3 4 5 121.20390 0.00001
+ 10 Bend 3 4 6 121.20390 0.00001
+ 11 Bend 5 4 6 117.59220 -0.00002
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+ ----------------------
+ Optimization converged
+ ----------------------
+
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 4 -226.75724119 -4.5D-07 0.00002 0.00001 0.00035 0.00074 36.9
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28733 -0.00001
+ 2 Stretch 2 3 1.28733 -0.00001
+ 3 Stretch 3 4 1.41037 -0.00002
+ 4 Stretch 4 5 1.08187 -0.00001
+ 5 Stretch 4 6 1.08187 -0.00001
+ 6 Bend 1 3 2 119.42774 0.00001
+ 7 Bend 1 3 4 120.28613 -0.00000
+ 8 Bend 2 3 4 120.28613 -0.00000
+ 9 Bend 3 4 5 121.20390 0.00001
+ 10 Bend 3 4 6 121.20390 0.00001
+ 11 Bend 5 4 6 117.59220 -0.00002
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11163335 -0.71841795
+ 2 o 8.0000 0.00000000 1.11163335 -0.71841795
+ 3 c 6.0000 0.00000000 0.00000000 -0.06919285
+ 4 c 6.0000 0.00000000 0.00000000 1.34117451
+ 5 h 1.0000 0.00000000 -0.92535734 1.90167697
+ 6 h 1.0000 0.00000000 0.92535734 1.90167697
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.7551587581
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.1123313971
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ Final and change from initial internal coordinates
+ --------------------------------------------------
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Change
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28733 -0.06751
+ 2 Stretch 2 3 1.28733 -0.06751
+ 3 Stretch 3 4 1.41037 0.08158
+ 4 Stretch 4 5 1.08187 0.00927
+ 5 Stretch 4 6 1.08187 0.00927
+ 6 Bend 1 3 2 119.42774 8.04757
+ 7 Bend 1 3 4 120.28613 -4.02378
+ 8 Bend 2 3 4 120.28613 -4.02378
+ 9 Bend 3 4 5 121.20390 1.06136
+ 10 Bend 3 4 6 121.20390 1.06136
+ 11 Bend 5 4 6 117.59220 -2.12273
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.43270 | 1.28733
+ 3 c | 2 o | 2.43270 | 1.28733
+ 4 c | 3 c | 2.66521 | 1.41037
+ 5 h | 4 c | 2.04444 | 1.08187
+ 6 h | 4 c | 2.04444 | 1.08187
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 119.43
+ 1 o | 3 c | 4 c | 120.29
+ 2 o | 3 c | 4 c | 120.29
+ 3 c | 4 c | 5 h | 121.20
+ 3 c | 4 c | 6 h | 121.20
+ 5 h | 4 c | 6 h | 117.59
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+ Task times cpu: 20.9s wall: 20.9s
+
+
+ NWChem Input Module
+ -------------------
+
+
+ GEPOL cavity
+ ------------
+
+ Scaling coordinates for geometry "geometry" by 1.889725989
+ (inverse scale = 0.529177249)
+
+ C2V symmetry detected
+
+ ------
+ auto-z
+ ------
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+
+ Geometry "geometry" -> " "
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value
+ ----------- -------- ----- ----- ----- ----- ----- ----------
+ 1 Stretch 1 3 1.35484
+ 2 Stretch 2 3 1.35484
+ 3 Stretch 3 4 1.32879
+ 4 Stretch 4 5 1.07261
+ 5 Stretch 4 6 1.07261
+ 6 Bend 1 3 2 111.38018
+ 7 Bend 1 3 4 124.30991
+ 8 Bend 2 3 4 124.30991
+ 9 Bend 3 4 5 120.14254
+ 10 Bend 3 4 6 120.14254
+ 11 Bend 5 4 6 119.71492
+ 12 Torsion 1 3 4 5 0.00000
+ 13 Torsion 1 3 4 6 180.00000
+ 14 Torsion 2 3 4 5 180.00000
+ 15 Torsion 2 3 4 6 0.00000
+
+
+ XYZ format geometry
+ -------------------
+ 6
+ geometry
+ o 0.00000000 -1.11909860 -0.74663533
+ o 0.00000000 1.11909860 -0.74663533
+ c 0.00000000 0.00000000 0.01704568
+ c 0.00000000 0.00000000 1.34583332
+ h 0.00000000 -0.92756722 1.88444570
+ h 0.00000000 0.92756722 1.88444570
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.56028 | 1.35484
+ 3 c | 2 o | 2.56028 | 1.35484
+ 4 c | 3 c | 2.51104 | 1.32879
+ 5 h | 4 c | 2.02693 | 1.07261
+ 6 h | 4 c | 2.02693 | 1.07261
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 111.38
+ 1 o | 3 c | 4 c | 124.31
+ 2 o | 3 c | 4 c | 124.31
+ 3 c | 4 c | 5 h | 120.14
+ 3 c | 4 c | 6 h | 120.14
+ 5 h | 4 c | 6 h | 119.71
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+ Deleted DRIVER restart files
+
+
+
+ NWChem Geometry Optimization
+ ----------------------------
+
+
+
+
+ GEPOL cavity
+
+
+ no constraints, skipping 0.
+ maximum gradient threshold (gmax) = 0.000450
+ rms gradient threshold (grms) = 0.000300
+ maximum cartesian step threshold (xmax) = 0.001800
+ rms cartesian step threshold (xrms) = 0.001200
+ fixed trust radius (trust) = 0.300000
+ maximum step size to saddle (sadstp) = 0.100000
+ energy precision (eprec) = 1.0D-07
+ maximum number of steps (nptopt) = 99
+ initial hessian option (inhess) = 0
+ line search option (linopt) = 1
+ hessian update option (modupd) = 1
+ saddle point option (modsad) = 0
+ initial eigen-mode to follow (moddir) = 0
+ initial variable to follow (vardir) = 0
+ follow first negative mode (firstneg) = T
+ apply conjugacy (opcg) = F
+ source of zmatrix = autoz
+
+
+ -------------------
+ Energy Minimization
+ -------------------
+
+
+ Names of Z-matrix variables
+ 1 2 3 4 5
+ 6 7 8 9 10
+ 11 12 13 14 15
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian
+ Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
+
+ --------
+ Step 0
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11909860 -0.74663533
+ 2 o 8.0000 0.00000000 1.11909860 -0.74663533
+ 3 c 6.0000 0.00000000 0.00000000 0.01704568
+ 4 c 6.0000 0.00000000 0.00000000 1.34583332
+ 5 h 1.0000 0.00000000 -0.92756722 1.88444570
+ 6 h 1.0000 0.00000000 0.92756722 1.88444570
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 103.3732581554
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0000000000
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.11478971 -1.41093619 1.720
+ 2 0.00000000 2.11478971 -1.41093619 1.720
+ 3 0.00000000 0.00000000 0.03221166 2.000
+ 4 0.00000000 0.00000000 2.54325619 2.000
+ 5 0.00000000 -1.75284788 3.56108601 1.300
+ 6 0.00000000 1.75284788 3.56108601 1.300
+ number of -cosmo- surface points = 2327
+ molecular surface = 89.389 angstrom**2
+ molecular volume = 69.239 angstrom**3
+ G(cav/disp) = 1.307 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 36.9s
+
+
+ Loading old vectors from job with title :
+
+old potential
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 37.0s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.432304344144
+ -elcefc- energy = -13.264480473255
+ -efcefc- energy = 0.419459528488
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.412716600622
+ -allefc- energy = -0.832176129110 -0.838919056976
+ -ecos - energy = 12.851763872632
+ Alternative 2
+ -atmefc- energy = 12.432304344144
+ -elcefc- energy = -13.264480473255
+ -solnrg- energy = -0.416088064555
+ -allefc- energy = -0.832176129110
+ -ecos - energy = 12.848392408700
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.508D+04 #integrals = 4.812D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7269630884 3.90D-01 9.11D-02 37.6
+ Alternative 1
+ -atmefc- energy = 12.477042082454
+ -elcefc- energy = -13.318404026391
+ -efcefc- energy = 0.423929589484
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.417432354453
+ -allefc- energy = -0.841361943937 -0.847859178968
+ -ecos - energy = 12.900971671938
+ Alternative 2
+ -atmefc- energy = 12.477042082454
+ -elcefc- energy = -13.318404026391
+ -solnrg- energy = -0.420680971969
+ -allefc- energy = -0.841361943937
+ -ecos - energy = 12.897723054423
+ 2 -226.7416494666 3.74D-02 2.14D-02 38.6
+ Alternative 1
+ -atmefc- energy = 12.487235342789
+ -elcefc- energy = -13.330955585426
+ -efcefc- energy = 0.425079127621
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.418641115015
+ -allefc- energy = -0.843720242637 -0.850158255242
+ -ecos - energy = 12.912314470410
+ Alternative 2
+ -atmefc- energy = 12.487235342789
+ -elcefc- energy = -13.330955585426
+ -solnrg- energy = -0.421860121318
+ -allefc- energy = -0.843720242637
+ -ecos - energy = 12.909095464107
+ 3 -226.7419377668 4.53D-03 2.74D-03 39.7
+ Alternative 1
+ -atmefc- energy = 12.489220531687
+ -elcefc- energy = -13.333464672883
+ -efcefc- energy = 0.425336616610
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.418907524586
+ -allefc- energy = -0.844244141196 -0.850673233219
+ -ecos - energy = 12.914557148297
+ Alternative 2
+ -atmefc- energy = 12.489220531687
+ -elcefc- energy = -13.333464672883
+ -solnrg- energy = -0.422122070598
+ -allefc- energy = -0.844244141196
+ -ecos - energy = 12.911342602285
+ 4 -226.7419366331 1.06D-03 6.05D-04 40.8
+ Alternative 1
+ -atmefc- energy = 12.489674263564
+ -elcefc- energy = -13.334039404429
+ -efcefc- energy = 0.425396049090
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.418969091774
+ -allefc- energy = -0.844365140864 -0.850792098180
+ -ecos - energy = 12.915070312654
+ Alternative 2
+ -atmefc- energy = 12.489674263564
+ -elcefc- energy = -13.334039404429
+ -solnrg- energy = -0.422182570432
+ -allefc- energy = -0.844365140864
+ -ecos - energy = 12.911856833996
+ 5 -226.7419355449 2.46D-04 1.38D-04 41.9
+ Alternative 1
+ -atmefc- energy = 12.489778763427
+ -elcefc- energy = -13.334171766603
+ -efcefc- energy = 0.425409732505
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.418983270670
+ -allefc- energy = -0.844393003175 -0.850819465010
+ -ecos - energy = 12.915188495932
+ Alternative 2
+ -atmefc- energy = 12.489778763427
+ -elcefc- energy = -13.334171766603
+ -solnrg- energy = -0.422196501588
+ -allefc- energy = -0.844393003175
+ -ecos - energy = 12.911975265015
+ 6 -226.7419352517 5.69D-05 3.24D-05 42.9
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7419352517
+ (electrostatic) solvation energy = 226.7419352517 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.741935251703
+ One-electron energy = -545.764720991975
+ Two-electron energy = 202.737552319844
+ Nuclear repulsion energy = 103.373258155412
+ COSMO energy = 12.911975265015
+
+ Time for solution = 6.1s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.3931
+ 2 -20.3930
+ 3 -11.2376
+ 4 -11.0999
+ 5 -1.2298
+ 6 -1.1186
+ 7 -0.9013
+ 8 -0.6254
+ 9 -0.5357
+ 10 -0.5208
+ 11 -0.4625
+ 12 -0.4338
+ 13 -0.3454
+ 14 -0.3186
+ 15 -0.2981
+ 16 -0.2311
+ 17 0.3340
+ 18 0.3449
+ 19 0.3677
+ 20 0.5386
+ 21 0.5559
+ 22 0.5837
+ 23 0.8414
+ 24 0.8897
+ 25 0.9318
+ 26 0.9335
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.229792D+00 Symmetry=a1
+ MO Center= 8.1D-18, -4.0D-16, -5.2D-01, r^2= 1.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.308782 1 O s 20 0.308782 2 O s
+ 2 0.283939 1 O s 16 0.283939 2 O s
+ 30 0.227196 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.118620D+00 Symmetry=b2
+ MO Center= 1.8D-32, 5.0D-17, -6.1D-01, r^2= 1.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.382545 1 O s 20 -0.382545 2 O s
+ 2 0.330486 1 O s 16 -0.330486 2 O s
+ 32 -0.190375 3 C py 1 -0.154967 1 O s
+ 15 0.154967 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-9.013203D-01 Symmetry=a1
+ MO Center= 2.9D-18, -3.3D-16, 8.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323932 4 C s 48 0.309798 4 C s
+ 33 0.231768 3 C pz 43 -0.180713 4 C s
+ 30 0.179597 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.253905D-01 Symmetry=a1
+ MO Center= 3.5D-17, -5.1D-16, 6.6D-01, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 47 -0.281808 4 C pz 30 0.268332 3 C s
+ 48 -0.177631 4 C s 6 -0.176431 1 O s
+ 20 -0.176431 2 O s 34 0.174910 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.357320D-01 Symmetry=b2
+ MO Center= -1.2D-22, -6.6D-17, 8.1D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.334907 4 C py 32 0.214215 3 C py
+ 50 0.188345 4 C py 57 -0.184172 5 H s
+ 59 0.184172 6 H s 5 -0.165994 1 O pz
+ 19 0.165994 2 O pz 58 -0.151694 5 H s
+ 60 0.151694 6 H s
+
+ Vector 10 Occ=2.000000D+00 E=-5.208198D-01 Symmetry=a1
+ MO Center= 2.7D-32, -6.7D-17, -5.1D-02, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.341080 3 C pz 4 -0.290992 1 O py
+ 18 0.290992 2 O py 47 -0.247138 4 C pz
+ 8 -0.224519 1 O py 22 0.224519 2 O py
+ 51 -0.164213 4 C pz
+
+ Vector 11 Occ=2.000000D+00 E=-4.624661D-01 Symmetry=b1
+ MO Center= 2.7D-20, 2.7D-17, -3.0D-01, r^2= 1.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.310355 1 O px 17 0.310355 2 O px
+ 31 0.285622 3 C px 7 0.241143 1 O px
+ 21 0.241143 2 O px 35 0.186477 3 C px
+ 45 0.156588 4 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.338019D-01 Symmetry=b2
+ MO Center= 7.1D-21, 1.5D-17, 1.2D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.288620 3 C py 46 -0.231238 4 C py
+ 5 -0.224591 1 O pz 19 0.224591 2 O pz
+ 4 -0.208757 1 O py 18 -0.208757 2 O py
+ 58 0.200839 5 H s 60 -0.200839 6 H s
+ 9 -0.187289 1 O pz 23 0.187289 2 O pz
+
+ Vector 13 Occ=2.000000D+00 E=-3.454493D-01 Symmetry=a1
+ MO Center= -1.2D-18, 3.2D-16, -5.6D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386254 1 O pz 19 0.386254 2 O pz
+ 9 0.343776 1 O pz 23 0.343776 2 O pz
+ 48 -0.259005 4 C s 47 0.184940 4 C pz
+ 33 -0.173992 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.185735D-01 Symmetry=a2
+ MO Center= -7.1D-21, -5.9D-17, -7.3D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.427699 1 O px 17 -0.427699 2 O px
+ 7 0.395373 1 O px 21 -0.395373 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-2.981413D-01 Symmetry=b2
+ MO Center= -3.5D-22, 1.3D-15, -6.7D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.350047 1 O py 18 0.350047 2 O py
+ 8 0.324002 1 O py 22 0.324002 2 O py
+ 5 -0.282318 1 O pz 19 0.282318 2 O pz
+ 9 -0.228894 1 O pz 23 0.228894 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.311428D-01 Symmetry=b1
+ MO Center= 2.0D-17, 1.6D-17, 7.6D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.505532 4 C px 45 0.425097 4 C px
+ 3 -0.224505 1 O px 17 -0.224505 2 O px
+ 7 -0.221043 1 O px 21 -0.221043 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.339572D-01 Symmetry=a1
+ MO Center= -2.2D-21, 8.5D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.929924 4 C s 58 -1.569468 5 H s
+ 60 -1.569468 6 H s 51 0.967191 4 C pz
+ 37 0.238062 3 C pz 47 0.194956 4 C pz
+
+ Vector 18 Occ=0.000000D+00 E= 3.448664D-01 Symmetry=b1
+ MO Center= -3.0D-18, 2.2D-17, 2.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.901032 3 C px 49 -0.679766 4 C px
+ 31 0.489814 3 C px 7 -0.358389 1 O px
+ 21 -0.358389 2 O px 3 -0.210400 1 O px
+ 17 -0.210400 2 O px 45 -0.188074 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.676839D-01 Symmetry=b2
+ MO Center= 2.9D-25, 1.3D-15, 1.9D+00, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 58 1.901814 5 H s 60 -1.901814 6 H s
+ 50 1.887209 4 C py 36 -0.449508 3 C py
+ 46 0.316401 4 C py
+
+ Vector 20 Occ=0.000000D+00 E= 5.386485D-01 Symmetry=a1
+ MO Center= -3.7D-21, 6.6D-16, 1.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.623579 3 C s 51 2.487167 4 C pz
+ 48 -2.409992 4 C s 37 0.985061 3 C pz
+ 6 -0.731608 1 O s 20 -0.731608 2 O s
+ 8 -0.451426 1 O py 22 0.451426 2 O py
+ 9 -0.374426 1 O pz 23 -0.374426 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.559464D-01 Symmetry=a1
+ MO Center= -1.8D-18, 5.2D-18, 1.7D-01, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.245694 3 C pz 48 -3.078024 4 C s
+ 51 2.089496 4 C pz 6 1.310925 1 O s
+ 20 1.310925 2 O s 8 0.838952 1 O py
+ 22 -0.838952 2 O py 34 0.421101 3 C s
+ 33 0.295936 3 C pz 30 0.256072 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 5.837111D-01 Symmetry=b2
+ MO Center= 4.6D-23, -9.8D-16, 3.0D-01, r^2= 3.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 2.824019 3 C py 50 -1.520442 4 C py
+ 6 1.480857 1 O s 20 -1.480857 2 O s
+ 58 -0.971765 5 H s 60 0.971765 6 H s
+ 9 0.688780 1 O pz 23 -0.688780 2 O pz
+ 8 0.465623 1 O py 22 0.465623 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.414406D-01 Symmetry=b1
+ MO Center= 4.1D-16, 2.4D-17, 7.7D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 45 0.830316 4 C px 35 -0.717777 3 C px
+ 31 0.629084 3 C px 49 -0.631939 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 8.896789D-01 Symmetry=a1
+ MO Center= 1.0D-17, 2.5D-15, -2.3D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.880256 3 C pz 48 -1.594354 4 C s
+ 30 0.900090 3 C s 6 0.692850 1 O s
+ 20 0.692850 2 O s 34 -0.675401 3 C s
+ 33 -0.583666 3 C pz 47 0.296024 4 C pz
+ 8 0.235075 1 O py 22 -0.235075 2 O py
+
+ Vector 25 Occ=0.000000D+00 E= 9.317550D-01 Symmetry=a1
+ MO Center= -2.1D-18, -3.1D-16, 7.2D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 2.028076 3 C pz 34 1.086100 3 C s
+ 44 -0.880866 4 C s 30 -0.703468 3 C s
+ 51 0.666481 4 C pz 6 0.435468 1 O s
+ 20 0.435468 2 O s 57 -0.388630 5 H s
+ 59 -0.388630 6 H s 33 -0.377666 3 C pz
+
+ Vector 26 Occ=0.000000D+00 E= 9.334561D-01 Symmetry=b2
+ MO Center= 1.2D-20, -4.1D-15, 1.1D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 1.266792 3 C py 32 -1.015755 3 C py
+ 6 0.484646 1 O s 20 -0.484646 2 O s
+ 50 0.453820 4 C py 58 0.423515 5 H s
+ 60 -0.423515 6 H s 4 -0.214801 1 O py
+ 18 -0.214801 2 O py 46 -0.189163 4 C py
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12157608
+
+ moments of inertia (a.u.)
+ ------------------
+ 315.279729958950 0.000000000000 0.000000000000
+ 0.000000000000 166.017486378855 0.000000000000
+ 0.000000000000 0.000000000000 149.262243580095
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02
+ 2 O 8 9.06 2.00 0.86 2.84 1.02 2.32 0.02
+ 3 C 6 5.23 2.00 0.68 1.76 0.27 0.39 0.13
+ 4 C 6 6.79 2.00 0.62 2.08 0.61 1.45 0.03
+ 5 H 1 0.93 0.53 0.40
+ 6 H 1 0.93 0.53 0.40
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 1.328028 0.000000 -0.000000
+
+ 2 2 0 0 -20.825966 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 -0.000000 0.000000 0.000000
+ 2 0 2 0 -28.891455 0.000000 77.702320
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -27.530248 0.000000 96.029660
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.114790 -1.410936 0.000000 -0.028617 -0.048537
+ 2 o 0.000000 2.114790 -1.410936 0.000000 0.028617 -0.048537
+ 3 c 0.000000 0.000000 0.032212 0.000000 0.000000 0.154324
+ 4 c 0.000000 0.000000 2.543256 0.000000 0.000000 -0.045715
+ 5 h 0.000000 -1.752848 3.561086 0.000000 0.002557 -0.005767
+ 6 h 0.000000 1.752848 3.561086 0.000000 -0.002557 -0.005767
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.11 | 0.26 |
+ ----------------------------------------
+ | WALL | 0.11 | 0.26 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 0 -226.74193525 0.0D+00 0.05725 0.02482 0.00000 0.00000 43.6
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.35484 0.05100
+ 2 Stretch 2 3 1.35484 0.05100
+ 3 Stretch 3 4 1.32879 -0.05725
+ 4 Stretch 4 5 1.07261 -0.00511
+ 5 Stretch 4 6 1.07261 -0.00511
+ 6 Bend 1 3 2 111.38018 -0.02164
+ 7 Bend 1 3 4 124.30991 0.01082
+ 8 Bend 2 3 4 124.30991 0.01082
+ 9 Bend 3 4 5 120.14254 -0.00132
+ 10 Bend 3 4 6 120.14254 -0.00132
+ 11 Bend 5 4 6 119.71492 0.00265
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ Restricting large step in mode 6 eval= 6.3D-02 step= 4.2D-01 new= 3.0D-01
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09848662 -1.33879820 1.720
+ 2 0.00000000 2.09848662 -1.33879820 1.720
+ 3 0.00000000 0.00000000 -0.09792816 2.000
+ 4 0.00000000 0.00000000 2.51856224 2.000
+ 5 0.00000000 -1.75172996 3.56636490 1.300
+ 6 0.00000000 1.75172996 3.56636490 1.300
+ number of -cosmo- surface points = 2274
+ molecular surface = 87.251 angstrom**2
+ molecular volume = 67.784 angstrom**3
+ G(cav/disp) = 1.296 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 43.7s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 b2 10 a1
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b2
+
+
+ Starting SCF solution at 43.7s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.504597869788
+ -elcefc- energy = -13.343740720235
+ -efcefc- energy = 0.422870313907
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.416272536540
+ -allefc- energy = -0.839142850447 -0.845740627814
+ -ecos - energy = 12.927468183695
+ Alternative 2
+ -atmefc- energy = 12.504597869788
+ -elcefc- energy = -13.343740720235
+ -solnrg- energy = -0.419571425224
+ -allefc- energy = -0.839142850447
+ -ecos - energy = 12.924169295012
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.513D+04 #integrals = 4.832D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7451843389 3.45D-01 8.98D-02 44.6
+ Alternative 1
+ -atmefc- energy = 12.467621899169
+ -elcefc- energy = -13.299331742926
+ -efcefc- energy = 0.419266472626
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.412443371131
+ -allefc- energy = -0.831709843758 -0.838532945252
+ -ecos - energy = 12.886888371795
+ Alternative 2
+ -atmefc- energy = 12.467621899169
+ -elcefc- energy = -13.299331742926
+ -solnrg- energy = -0.415854921879
+ -allefc- energy = -0.831709843758
+ -ecos - energy = 12.883476821048
+ 2 -226.7568020977 3.19D-02 1.67D-02 45.8
+ Alternative 1
+ -atmefc- energy = 12.458734089946
+ -elcefc- energy = -13.288839772805
+ -efcefc- energy = 0.418489922535
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.411615760324
+ -allefc- energy = -0.830105682859 -0.836979845070
+ -ecos - energy = 12.877224012481
+ Alternative 2
+ -atmefc- energy = 12.458734089946
+ -elcefc- energy = -13.288839772805
+ -solnrg- energy = -0.415052841430
+ -allefc- energy = -0.830105682859
+ -ecos - energy = 12.873786931376
+ 3 -226.7570427311 3.75D-03 2.25D-03 47.1
+ Alternative 1
+ -atmefc- energy = 12.456942151668
+ -elcefc- energy = -13.286707667875
+ -efcefc- energy = 0.418323805602
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.411441710605
+ -allefc- energy = -0.829765516207 -0.836647611203
+ -ecos - energy = 12.875265957270
+ Alternative 2
+ -atmefc- energy = 12.456942151668
+ -elcefc- energy = -13.286707667875
+ -solnrg- energy = -0.414882758103
+ -allefc- energy = -0.829765516207
+ -ecos - energy = 12.871824909772
+ 4 -226.7570507824 8.60D-04 4.65D-04 48.5
+ Alternative 1
+ -atmefc- energy = 12.456557191572
+ -elcefc- energy = -13.286247873886
+ -efcefc- energy = 0.418287326721
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.411403355593
+ -allefc- energy = -0.829690682314 -0.836574653441
+ -ecos - energy = 12.874844518293
+ Alternative 2
+ -atmefc- energy = 12.456557191572
+ -elcefc- energy = -13.286247873886
+ -solnrg- energy = -0.414845341157
+ -allefc- energy = -0.829690682314
+ -ecos - energy = 12.871402532729
+ 5 -226.7570520887 1.91D-04 1.03D-04 49.8
+ Alternative 1
+ -atmefc- energy = 12.456473791798
+ -elcefc- energy = -13.286148141264
+ -efcefc- energy = 0.418279363719
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.411394985747
+ -allefc- energy = -0.829674349466 -0.836558727437
+ -ecos - energy = 12.874753155517
+ Alternative 2
+ -atmefc- energy = 12.456473791798
+ -elcefc- energy = -13.286148141264
+ -solnrg- energy = -0.414837174733
+ -allefc- energy = -0.829674349466
+ -ecos - energy = 12.871310966531
+ 6 -226.7570523473 4.30D-05 2.53D-05 50.9
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7570523473
+ (electrostatic) solvation energy = 226.7570523473 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757052347325
+ One-electron energy = -549.137890846786
+ Two-electron energy = 204.323246606641
+ Nuclear repulsion energy = 105.186280926289
+ COSMO energy = 12.871310966531
+
+ Time for solution = 7.3s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.3999
+ 2 -20.3998
+ 3 -11.2376
+ 4 -11.0877
+ 5 -1.2697
+ 6 -1.1575
+ 7 -0.8695
+ 8 -0.6232
+ 9 -0.5328
+ 10 -0.5322
+ 11 -0.4831
+ 12 -0.4526
+ 13 -0.3403
+ 14 -0.3308
+ 15 -0.3157
+ 16 -0.2133
+ 17 0.3375
+ 18 0.3591
+ 19 0.3803
+ 20 0.5442
+ 21 0.5509
+ 22 0.6105
+ 23 0.8522
+ 24 0.9233
+ 25 0.9403
+ 26 0.9419
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.269727D+00 Symmetry=a1
+ MO Center= -5.8D-18, -2.0D-16, -5.2D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297166 1 O s 20 0.297166 2 O s
+ 2 0.283814 1 O s 16 0.283814 2 O s
+ 30 0.238769 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.157527D+00 Symmetry=b2
+ MO Center= -1.3D-21, 4.2D-16, -5.7D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367682 1 O s 20 -0.367682 2 O s
+ 2 0.326545 1 O s 16 -0.326545 2 O s
+ 32 -0.222505 3 C py 1 -0.153532 1 O s
+ 15 0.153532 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.695271D-01 Symmetry=a1
+ MO Center= -2.1D-18, 2.2D-16, 9.0D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.322999 4 C s 48 0.314612 4 C s
+ 33 0.223587 3 C pz 43 -0.179737 4 C s
+ 30 0.163538 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.231743D-01 Symmetry=a1
+ MO Center= 1.6D-17, -4.3D-16, 3.0D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.269869 3 C s 47 -0.230600 4 C pz
+ 6 -0.205486 1 O s 20 -0.205486 2 O s
+ 4 0.194197 1 O py 18 -0.194197 2 O py
+ 48 -0.165283 4 C s 34 0.156905 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.327550D-01 Symmetry=a1
+ MO Center= -2.2D-33, 8.7D-17, 1.5D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.331616 3 C pz 4 -0.270295 1 O py
+ 18 0.270295 2 O py 47 -0.258640 4 C pz
+ 8 -0.200733 1 O py 22 0.200733 2 O py
+ 51 -0.155810 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.322406D-01 Symmetry=b2
+ MO Center= 7.7D-33, 4.3D-16, 1.8D-01, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.274270 3 C py 46 0.253423 4 C py
+ 5 -0.219346 1 O pz 19 0.219346 2 O pz
+ 9 -0.169146 1 O pz 23 0.169146 2 O pz
+ 50 0.160394 4 C py 4 -0.158931 1 O py
+ 18 -0.158931 2 O py
+
+ Vector 11 Occ=2.000000D+00 E=-4.831282D-01 Symmetry=b1
+ MO Center= 8.2D-18, -1.2D-16, -3.7D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.321534 1 O px 17 0.321534 2 O px
+ 31 0.289914 3 C px 7 0.244075 1 O px
+ 21 0.244075 2 O px 35 0.175410 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.525897D-01 Symmetry=b2
+ MO Center= 6.8D-21, 7.6D-17, 7.0D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.301625 4 C py 58 -0.240349 5 H s
+ 60 0.240349 6 H s 32 -0.230290 3 C py
+ 4 0.210025 1 O py 18 0.210025 2 O py
+ 57 -0.195332 5 H s 59 0.195332 6 H s
+ 8 0.167018 1 O py 22 0.167018 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.402631D-01 Symmetry=a1
+ MO Center= 2.3D-18, -3.8D-17, -4.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.386628 1 O pz 19 0.386628 2 O pz
+ 9 0.340244 1 O pz 23 0.340244 2 O pz
+ 48 -0.275291 4 C s 47 0.224291 4 C pz
+ 33 -0.194521 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.307577D-01 Symmetry=a2
+ MO Center= -4.8D-21, 1.0D-15, -6.9D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428383 1 O px 17 -0.428383 2 O px
+ 7 0.392503 1 O px 21 -0.392503 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.156719D-01 Symmetry=b2
+ MO Center= -2.2D-22, -2.7D-17, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.318584 1 O py 18 0.318584 2 O py
+ 5 -0.313130 1 O pz 19 0.313130 2 O pz
+ 8 0.289801 1 O py 22 0.289801 2 O py
+ 9 -0.257894 1 O pz 23 0.257894 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.133272D-01 Symmetry=b1
+ MO Center= -2.1D-18, -8.3D-17, 9.1D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.548188 4 C px 45 0.440004 4 C px
+ 3 -0.196004 1 O px 17 -0.196004 2 O px
+ 7 -0.194939 1 O px 21 -0.194939 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.375242D-01 Symmetry=a1
+ MO Center= 1.5D-20, 1.2D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.949717 4 C s 58 -1.563123 5 H s
+ 60 -1.563123 6 H s 51 0.963920 4 C pz
+ 37 0.252403 3 C pz 47 0.193815 4 C pz
+ 6 0.167735 1 O s 20 0.167735 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.590644D-01 Symmetry=b1
+ MO Center= 7.3D-18, 5.8D-16, 1.3D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.922094 3 C px 49 -0.614976 4 C px
+ 31 0.496152 3 C px 7 -0.404019 1 O px
+ 21 -0.404019 2 O px 3 -0.230508 1 O px
+ 17 -0.230508 2 O px 45 -0.166442 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.803460D-01 Symmetry=b2
+ MO Center= -4.7D-25, 1.2D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.923869 4 C py 58 1.919633 5 H s
+ 60 -1.919633 6 H s 36 -0.566795 3 C py
+ 46 0.327201 4 C py 6 -0.221116 1 O s
+ 20 0.221116 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.441872D-01 Symmetry=a1
+ MO Center= -8.0D-20, 5.3D-16, 1.1D+00, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.629425 3 C s 51 2.496718 4 C pz
+ 48 -2.275247 4 C s 37 1.059213 3 C pz
+ 6 -0.809816 1 O s 20 -0.809816 2 O s
+ 8 -0.465354 1 O py 22 0.465354 2 O py
+ 9 -0.357865 1 O pz 23 -0.357865 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.509125D-01 Symmetry=a1
+ MO Center= -2.8D-20, 4.6D-16, -1.2D-01, r^2= 3.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.039395 3 C pz 48 -2.549358 4 C s
+ 51 1.721707 4 C pz 6 1.405415 1 O s
+ 20 1.405415 2 O s 8 0.870373 1 O py
+ 22 -0.870373 2 O py 34 -0.371973 3 C s
+ 33 0.273635 3 C pz 30 0.244967 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.105323D-01 Symmetry=b2
+ MO Center= -2.0D-22, 2.9D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.304109 3 C py 6 1.866745 1 O s
+ 20 -1.866745 2 O s 50 -1.400974 4 C py
+ 58 -0.831039 5 H s 60 0.831039 6 H s
+ 9 0.719367 1 O pz 23 -0.719367 2 O pz
+ 8 0.544104 1 O py 22 0.544104 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.522307D-01 Symmetry=b1
+ MO Center= -4.1D-17, 4.1D-18, 5.4D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.886488 3 C px 45 -0.742322 4 C px
+ 31 -0.734225 3 C px 49 0.488891 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.232891D-01 Symmetry=a1
+ MO Center= 1.3D-16, -2.0D-14, -2.8D-01, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.736061 3 C pz 48 -1.473590 4 C s
+ 30 0.738241 3 C s 33 -0.621024 3 C pz
+ 6 0.493131 1 O s 20 0.493131 2 O s
+ 47 0.361554 4 C pz 34 -0.237801 3 C s
+ 5 -0.222979 1 O pz 19 -0.222979 2 O pz
+
+ Vector 25 Occ=0.000000D+00 E= 9.403447D-01 Symmetry=a1
+ MO Center= -3.3D-17, 2.1D-15, 1.0D+00, r^2= 2.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.506312 3 C pz 34 0.967560 3 C s
+ 44 -0.782483 4 C s 51 0.749618 4 C pz
+ 30 -0.688857 3 C s 33 -0.521451 3 C pz
+ 57 -0.472476 5 H s 59 -0.472476 6 H s
+ 48 0.389202 4 C s 6 0.241924 1 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.418612D-01 Symmetry=b1
+ MO Center= 9.4D-19, -2.2D-18, 7.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.246724 3 C px 49 -1.171280 4 C px
+ 45 0.829305 4 C px 31 -0.740768 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11364034
+
+ moments of inertia (a.u.)
+ ------------------
+ 305.515745828438 0.000000000000 0.000000000000
+ 0.000000000000 158.458761091354 0.000000000000
+ 0.000000000000 0.000000000000 147.056984737085
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02
+ 2 O 8 9.00 2.00 0.86 2.87 0.99 2.26 0.02
+ 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15
+ 4 C 6 6.83 2.00 0.61 2.05 0.63 1.52 0.03
+ 5 H 1 0.96 0.53 0.43
+ 6 H 1 0.96 0.53 0.43
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.686544 0.000000 0.235763
+
+ 2 2 0 0 -20.955637 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.515720 0.000000 76.595453
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.046406 0.000000 92.232481
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-2.7D-02 hess= 1.2D-02 energy= -226.757052 mode=downhill
+ new step= 1.15 predicted energy= -226.757303
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 1
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.10844551 -0.70311140
+ 2 o 8.0000 0.00000000 1.10844551 -0.70311140
+ 3 c 6.0000 0.00000000 0.00000000 -0.06179001
+ 4 c 6.0000 0.00000000 0.00000000 1.33096914
+ 5 h 1.0000 0.00000000 -0.92686752 1.88777169
+ 6 h 1.0000 0.00000000 0.92686752 1.88777169
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 105.4846878231
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 0.2661409374
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09465829 -1.32868789 1.720
+ 2 0.00000000 2.09465829 -1.32868789 1.720
+ 3 0.00000000 0.00000000 -0.11676618 2.000
+ 4 0.00000000 0.00000000 2.51516698 2.000
+ 5 0.00000000 -1.75152564 3.56737123 1.300
+ 6 0.00000000 1.75152564 3.56737123 1.300
+ number of -cosmo- surface points = 2289
+ molecular surface = 88.143 angstrom**2
+ molecular volume = 68.328 angstrom**3
+ G(cav/disp) = 1.301 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 51.3s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 51.3s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.464991132904
+ -elcefc- energy = -13.294556408136
+ -efcefc- energy = 0.418219505023
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.411345770209
+ -allefc- energy = -0.829565275232 -0.836439010046
+ -ecos - energy = 12.883210637927
+ Alternative 2
+ -atmefc- energy = 12.464991132904
+ -elcefc- energy = -13.294556408136
+ -solnrg- energy = -0.414782637616
+ -allefc- energy = -0.829565275232
+ -ecos - energy = 12.879773770520
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.513D+04 #integrals = 4.834D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7570572909 5.25D-02 1.32D-02 52.3
+ Alternative 1
+ -atmefc- energy = 12.459186165515
+ -elcefc- energy = -13.287743456017
+ -efcefc- energy = 0.417733964847
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410823325655
+ -allefc- energy = -0.828557290502 -0.835467929694
+ -ecos - energy = 12.876920130362
+ Alternative 2
+ -atmefc- energy = 12.459186165515
+ -elcefc- energy = -13.287743456017
+ -solnrg- energy = -0.414278645251
+ -allefc- energy = -0.828557290502
+ -ecos - energy = 12.873464810766
+ 2 -226.7573398580 2.69D-03 1.85D-03 53.6
+ Alternative 1
+ -atmefc- energy = 12.458029859239
+ -elcefc- energy = -13.286366288412
+ -efcefc- energy = 0.417626279946
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410710149227
+ -allefc- energy = -0.828336429173 -0.835252559892
+ -ecos - energy = 12.875656139185
+ Alternative 2
+ -atmefc- energy = 12.458029859239
+ -elcefc- energy = -13.286366288412
+ -solnrg- energy = -0.414168214587
+ -allefc- energy = -0.828336429173
+ -ecos - energy = 12.872198073826
+ 3 -226.7573450745 5.92D-04 3.23D-04 55.2
+ Alternative 1
+ -atmefc- energy = 12.457769293520
+ -elcefc- energy = -13.286056714439
+ -efcefc- energy = 0.417602427681
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410684993238
+ -allefc- energy = -0.828287420919 -0.835204855363
+ -ecos - energy = 12.875371721201
+ Alternative 2
+ -atmefc- energy = 12.457769293520
+ -elcefc- energy = -13.286056714439
+ -solnrg- energy = -0.414143710460
+ -allefc- energy = -0.828287420919
+ -ecos - energy = 12.871913003979
+ 4 -226.7573459466 1.32D-04 7.19D-05 56.6
+ Alternative 1
+ -atmefc- energy = 12.457712255539
+ -elcefc- energy = -13.285988932105
+ -efcefc- energy = 0.417597196578
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410679479988
+ -allefc- energy = -0.828276676566 -0.835194393156
+ -ecos - energy = 12.875309452117
+ Alternative 2
+ -atmefc- energy = 12.457712255539
+ -elcefc- energy = -13.285988932105
+ -solnrg- energy = -0.414138338283
+ -allefc- energy = -0.828276676566
+ -ecos - energy = 12.871850593822
+ 5 -226.7573461239 2.95D-05 1.73D-05 57.8
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7573461239
+ (electrostatic) solvation energy = 226.7573461239 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757346123857
+ One-electron energy = -549.701443324164
+ Two-electron energy = 204.587558783420
+ Nuclear repulsion energy = 105.484687823066
+ COSMO energy = 12.871850593822
+
+ Time for solution = 6.5s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4010
+ 2 -20.4009
+ 3 -11.2375
+ 4 -11.0859
+ 5 -1.2761
+ 6 -1.1638
+ 7 -0.8651
+ 8 -0.6233
+ 9 -0.5346
+ 10 -0.5331
+ 11 -0.4867
+ 12 -0.4542
+ 13 -0.3390
+ 14 -0.3328
+ 15 -0.3183
+ 16 -0.2108
+ 17 0.3380
+ 18 0.3616
+ 19 0.3820
+ 20 0.5447
+ 21 0.5493
+ 22 0.6135
+ 23 0.8531
+ 24 0.9284
+ 25 0.9401
+ 26 0.9403
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.276076D+00 Symmetry=a1
+ MO Center= -6.1D-18, -6.5D-16, -5.1D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.295187 1 O s 20 0.295187 2 O s
+ 2 0.283735 1 O s 16 0.283735 2 O s
+ 30 0.240645 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.163834D+00 Symmetry=b2
+ MO Center= -1.4D-21, 7.2D-16, -5.6D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.365167 1 O s 20 -0.365167 2 O s
+ 2 0.325917 1 O s 16 -0.325917 2 O s
+ 32 -0.227421 3 C py 1 -0.153333 1 O s
+ 15 0.153333 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.650959D-01 Symmetry=a1
+ MO Center= -2.8D-19, -1.1D-17, 9.1D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.322661 4 C s 48 0.315264 4 C s
+ 33 0.222483 3 C pz 43 -0.179563 4 C s
+ 30 0.160905 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.232655D-01 Symmetry=a1
+ MO Center= -2.6D-18, -6.6D-18, 2.5D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.269435 3 C s 47 -0.222436 4 C pz
+ 6 -0.209574 1 O s 20 -0.209574 2 O s
+ 4 0.201907 1 O py 18 -0.201907 2 O py
+ 48 -0.162712 4 C s 8 0.153880 1 O py
+ 22 -0.153880 2 O py 34 0.152978 3 C s
+
+ Vector 9 Occ=2.000000D+00 E=-5.346257D-01 Symmetry=a1
+ MO Center= 5.8D-19, -7.9D-17, 1.8D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329462 3 C pz 4 -0.265668 1 O py
+ 18 0.265668 2 O py 47 -0.259365 4 C pz
+ 8 -0.195968 1 O py 22 0.195968 2 O py
+ 51 -0.153847 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.330791D-01 Symmetry=b2
+ MO Center= -6.2D-23, 4.0D-17, 7.2D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283474 3 C py 46 0.237644 4 C py
+ 5 -0.225794 1 O pz 19 0.225794 2 O pz
+ 9 -0.173994 1 O pz 23 0.173994 2 O pz
+ 4 -0.170812 1 O py 18 -0.170812 2 O py
+ 50 0.154586 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.867414D-01 Symmetry=b1
+ MO Center= 8.9D-18, -3.4D-17, -3.8D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.322866 1 O px 17 0.322866 2 O px
+ 31 0.291035 3 C px 7 0.244124 1 O px
+ 21 0.244124 2 O px 35 0.173519 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.542338D-01 Symmetry=b2
+ MO Center= 2.0D-23, -9.9D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311399 4 C py 58 -0.245999 5 H s
+ 60 0.245999 6 H s 32 -0.218205 3 C py
+ 4 0.206980 1 O py 18 0.206980 2 O py
+ 57 -0.200597 5 H s 59 0.200597 6 H s
+ 8 0.164047 1 O py 22 0.164047 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.390305D-01 Symmetry=a1
+ MO Center= 3.5D-18, -3.7D-16, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.385586 1 O pz 19 0.385586 2 O pz
+ 9 0.339015 1 O pz 23 0.339015 2 O pz
+ 48 -0.278735 4 C s 47 0.230400 4 C pz
+ 33 -0.197718 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.327800D-01 Symmetry=a2
+ MO Center= 2.1D-21, 9.3D-16, -6.8D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428561 1 O px 17 -0.428561 2 O px
+ 7 0.392000 1 O px 21 -0.392000 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.183309D-01 Symmetry=b2
+ MO Center= -2.5D-22, 1.4D-16, -5.7D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 -0.317156 1 O pz 19 0.317156 2 O pz
+ 4 0.313642 1 O py 18 0.313642 2 O py
+ 8 0.284484 1 O py 22 0.284484 2 O py
+ 9 -0.261718 1 O pz 23 0.261718 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.108309D-01 Symmetry=b1
+ MO Center= -6.3D-18, -4.3D-17, 9.3D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.553941 4 C px 45 0.441770 4 C px
+ 3 -0.191955 1 O px 7 -0.191116 1 O px
+ 17 -0.191955 2 O px 21 -0.191116 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.379831D-01 Symmetry=a1
+ MO Center= 1.7D-20, 5.0D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.951525 4 C s 58 -1.562054 5 H s
+ 60 -1.562054 6 H s 51 0.964188 4 C pz
+ 37 0.254901 3 C pz 47 0.193611 4 C pz
+ 6 0.174003 1 O s 20 0.174003 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.616119D-01 Symmetry=b1
+ MO Center= 1.1D-17, 7.9D-16, 1.1D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.926622 3 C px 49 -0.605688 4 C px
+ 31 0.496749 3 C px 7 -0.411112 1 O px
+ 21 -0.411112 2 O px 3 -0.233400 1 O px
+ 17 -0.233400 2 O px 45 -0.163051 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.820241D-01 Symmetry=b2
+ MO Center= -6.2D-25, -1.9D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.925812 4 C py 58 1.919836 5 H s
+ 60 -1.919836 6 H s 36 -0.581748 3 C py
+ 46 0.328500 4 C py 6 -0.232870 1 O s
+ 20 0.232870 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.446531D-01 Symmetry=a1
+ MO Center= -1.3D-19, -6.3D-17, 1.0D+00, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.639321 3 C s 51 2.436181 4 C pz
+ 48 -2.168168 4 C s 37 0.967987 3 C pz
+ 6 -0.868597 1 O s 20 -0.868597 2 O s
+ 8 -0.495862 1 O py 22 0.495862 2 O py
+ 9 -0.353360 1 O pz 23 -0.353360 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.493307D-01 Symmetry=a1
+ MO Center= -1.0D-20, 6.3D-16, -1.0D-01, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.040432 3 C pz 48 -2.554711 4 C s
+ 51 1.753304 4 C pz 6 1.388009 1 O s
+ 20 1.388009 2 O s 8 0.855971 1 O py
+ 22 -0.855971 2 O py 34 -0.317345 3 C s
+ 33 0.274970 3 C pz 30 0.239878 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.134752D-01 Symmetry=b2
+ MO Center= -1.4D-22, -1.7D-15, 2.1D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.374205 3 C py 6 1.925733 1 O s
+ 20 -1.925733 2 O s 50 -1.384494 4 C py
+ 58 -0.812597 5 H s 60 0.812597 6 H s
+ 9 0.720915 1 O pz 23 -0.720915 2 O pz
+ 8 0.554252 1 O py 22 0.554252 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.530674D-01 Symmetry=b1
+ MO Center= -9.3D-17, 2.5D-17, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.919092 3 C px 31 -0.753490 3 C px
+ 45 -0.721428 4 C px 49 0.458372 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.284183D-01 Symmetry=a1
+ MO Center= 1.5D-16, -2.3D-14, -3.4D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.810631 3 C pz 48 -1.445713 4 C s
+ 30 0.668340 3 C s 33 -0.657876 3 C pz
+ 6 0.473731 1 O s 20 0.473731 2 O s
+ 47 0.363505 4 C pz 5 -0.229409 1 O pz
+ 19 -0.229409 2 O pz 9 -0.205952 1 O pz
+
+ Vector 25 Occ=0.000000D+00 E= 9.401324D-01 Symmetry=a1
+ MO Center= -4.3D-17, 2.7D-15, 1.1D+00, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.326347 3 C pz 34 0.972109 3 C s
+ 51 0.792412 4 C pz 44 -0.751351 4 C s
+ 30 -0.711280 3 C s 33 -0.508978 3 C pz
+ 48 0.511169 4 C s 57 -0.494603 5 H s
+ 59 -0.494603 6 H s 58 -0.193951 5 H s
+
+ Vector 26 Occ=0.000000D+00 E= 9.403300D-01 Symmetry=b1
+ MO Center= 1.6D-17, 7.4D-18, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.220030 3 C px 49 -1.180090 4 C px
+ 45 0.848735 4 C px 31 -0.717676 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.11262912
+
+ moments of inertia (a.u.)
+ ------------------
+ 304.009226945583 0.000000000000 0.000000000000
+ 0.000000000000 157.467209066588 0.000000000000
+ 0.000000000000 0.000000000000 146.542017878995
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.86 2.88 0.98 2.25 0.02
+ 2 O 8 8.99 2.00 0.86 2.88 0.98 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.79 0.25 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.04 0.63 1.53 0.03
+ 5 H 1 0.97 0.53 0.44
+ 6 H 1 0.97 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.591953 0.000000 0.266141
+
+ 2 2 0 0 -20.971918 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.444920 0.000000 76.337178
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.125954 0.000000 91.737055
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.094658 -1.328688 0.000000 0.006394 0.005596
+ 2 o 0.000000 2.094658 -1.328688 0.000000 -0.006394 0.005596
+ 3 c 0.000000 0.000000 -0.116766 0.000000 0.000000 0.004281
+ 4 c 0.000000 0.000000 2.515167 0.000000 0.000000 -0.012823
+ 5 h 0.000000 -1.751526 3.567371 0.000000 -0.000031 -0.001325
+ 6 h 0.000000 1.751526 3.567371 0.000000 0.000031 -0.001325
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.10 | 0.24 |
+ ----------------------------------------
+ | WALL | 0.10 | 0.24 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 1 -226.75734612 -1.5D-02 0.01547 0.00505 0.04532 0.14770 58.5
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28060 -0.00834
+ 2 Stretch 2 3 1.28060 -0.00834
+ 3 Stretch 3 4 1.39276 -0.01547
+ 4 Stretch 4 5 1.08126 -0.00066
+ 5 Stretch 4 6 1.08126 -0.00066
+ 6 Bend 1 3 2 119.89460 0.00140
+ 7 Bend 1 3 4 120.05270 -0.00070
+ 8 Bend 2 3 4 120.05270 -0.00070
+ 9 Bend 3 4 5 120.99475 -0.00042
+ 10 Bend 3 4 6 120.99475 -0.00042
+ 11 Bend 5 4 6 118.01050 0.00083
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10471459 -1.35655801 1.720
+ 2 0.00000000 2.10471459 -1.35655801 1.720
+ 3 0.00000000 0.00000000 -0.13006076 2.000
+ 4 0.00000000 0.00000000 2.53241240 2.000
+ 5 0.00000000 -1.74883644 3.59326593 1.300
+ 6 0.00000000 1.74883644 3.59326593 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.367 angstrom**2
+ molecular volume = 68.606 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 58.5s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 58.6s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.432735124439
+ -elcefc- energy = -13.259533065585
+ -efcefc- energy = 0.416865258803
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.409932682342
+ -allefc- energy = -0.826797941145 -0.833730517606
+ -ecos - energy = 12.849600383242
+ Alternative 2
+ -atmefc- energy = 12.432735124439
+ -elcefc- energy = -13.259533065585
+ -solnrg- energy = -0.413398970573
+ -allefc- energy = -0.826797941145
+ -ecos - energy = 12.846134095012
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.825D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7575164555 4.21D-02 1.20D-02 59.5
+ Alternative 1
+ -atmefc- energy = 12.435332586720
+ -elcefc- energy = -13.262416277510
+ -efcefc- energy = 0.417004798746
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410078892043
+ -allefc- energy = -0.827083690789 -0.834009597492
+ -ecos - energy = 12.852337385466
+ Alternative 2
+ -atmefc- energy = 12.435332586720
+ -elcefc- energy = -13.262416277510
+ -solnrg- energy = -0.413541845395
+ -allefc- energy = -0.827083690789
+ -ecos - energy = 12.848874432115
+ 2 -226.7576533032 1.06D-03 2.80D-04 60.7
+ Alternative 1
+ -atmefc- energy = 12.435577966163
+ -elcefc- energy = -13.262694521674
+ -efcefc- energy = 0.417020548187
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410096007323
+ -allefc- energy = -0.827116555511 -0.834041096375
+ -ecos - energy = 12.852598514351
+ Alternative 2
+ -atmefc- energy = 12.435577966163
+ -elcefc- energy = -13.262694521674
+ -solnrg- energy = -0.413558277755
+ -allefc- energy = -0.827116555511
+ -ecos - energy = 12.849136243919
+ 3 -226.7576526030 6.45D-05 2.56D-05 61.9
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576526030
+ (electrostatic) solvation energy = 226.7576526030 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757652603038
+ One-electron energy = -548.057096733245
+ Two-electron energy = 203.762072453852
+ Nuclear repulsion energy = 104.688235432437
+ COSMO energy = 12.849136243919
+
+ Time for solution = 3.4s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4034
+ 2 -20.4033
+ 3 -11.2432
+ 4 -11.0898
+ 5 -1.2720
+ 6 -1.1614
+ 7 -0.8623
+ 8 -0.6246
+ 9 -0.5333
+ 10 -0.5311
+ 11 -0.4840
+ 12 -0.4543
+ 13 -0.3398
+ 14 -0.3330
+ 15 -0.3195
+ 16 -0.2114
+ 17 0.3367
+ 18 0.3548
+ 19 0.3815
+ 20 0.5400
+ 21 0.5507
+ 22 0.6095
+ 23 0.8541
+ 24 0.9227
+ 25 0.9377
+ 26 0.9392
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.271955D+00 Symmetry=a1
+ MO Center= -7.5D-18, -4.5D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297681 1 O s 20 0.297681 2 O s
+ 2 0.284621 1 O s 16 0.284621 2 O s
+ 30 0.238634 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.161441D+00 Symmetry=b2
+ MO Center= -1.4D-21, 5.2D-16, -5.8D-01, r^2= 1.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.367263 1 O s 20 -0.367263 2 O s
+ 2 0.326608 1 O s 16 -0.326608 2 O s
+ 32 -0.223604 3 C py 1 -0.153493 1 O s
+ 15 0.153493 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.623452D-01 Symmetry=a1
+ MO Center= -8.0D-19, -6.0D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323123 4 C s 48 0.317180 4 C s
+ 33 0.216776 3 C pz 43 -0.179386 4 C s
+ 30 0.161175 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.246300D-01 Symmetry=a1
+ MO Center= -7.9D-18, -4.4D-17, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.272172 3 C s 47 -0.221413 4 C pz
+ 6 -0.210466 1 O s 20 -0.210466 2 O s
+ 4 0.200067 1 O py 18 -0.200067 2 O py
+ 48 -0.161331 4 C s 34 0.158615 3 C s
+ 8 0.152159 1 O py 22 -0.152159 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.332695D-01 Symmetry=a1
+ MO Center= 3.5D-19, 2.5D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330566 3 C pz 4 -0.266233 1 O py
+ 18 0.266233 2 O py 47 -0.257932 4 C pz
+ 8 -0.196953 1 O py 22 0.196953 2 O py
+ 51 -0.152550 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.311457D-01 Symmetry=b2
+ MO Center= -2.0D-23, 5.8D-17, 8.0D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283853 3 C py 46 0.238493 4 C py
+ 5 -0.225444 1 O pz 19 0.225444 2 O pz
+ 9 -0.173917 1 O pz 23 0.173917 2 O pz
+ 4 -0.169624 1 O py 18 -0.169624 2 O py
+ 50 0.154181 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.840024D-01 Symmetry=b1
+ MO Center= 6.1D-18, -3.7D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323987 1 O px 17 0.323987 2 O px
+ 31 0.289064 3 C px 7 0.245836 1 O px
+ 21 0.245836 2 O px 35 0.175526 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.542578D-01 Symmetry=b2
+ MO Center= 5.2D-24, -6.0D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311696 4 C py 58 -0.244703 5 H s
+ 60 0.244703 6 H s 32 -0.218928 3 C py
+ 4 0.204209 1 O py 18 0.204209 2 O py
+ 57 -0.200399 5 H s 59 0.200399 6 H s
+ 8 0.161929 1 O py 22 0.161929 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.397565D-01 Symmetry=a1
+ MO Center= 1.5D-18, -6.1D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384947 1 O pz 19 0.384947 2 O pz
+ 9 0.339118 1 O pz 23 0.339118 2 O pz
+ 48 -0.271876 4 C s 47 0.229983 4 C pz
+ 33 -0.197072 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.330472D-01 Symmetry=a2
+ MO Center= 1.4D-21, -3.7D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428517 1 O px 17 -0.428517 2 O px
+ 7 0.391953 1 O px 21 -0.391953 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.194782D-01 Symmetry=b2
+ MO Center= -1.2D-23, 1.2D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.316059 1 O py 5 -0.315260 1 O pz
+ 18 0.316059 2 O py 19 0.315260 2 O pz
+ 8 0.286208 1 O py 22 0.286208 2 O py
+ 9 -0.259766 1 O pz 23 0.259766 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.114298D-01 Symmetry=b1
+ MO Center= -2.2D-18, 7.4D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554207 4 C px 45 0.441750 4 C px
+ 3 -0.189847 1 O px 7 -0.189274 1 O px
+ 17 -0.189847 2 O px 21 -0.189274 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.366973D-01 Symmetry=a1
+ MO Center= 1.3D-20, -7.6D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.966137 4 C s 58 -1.560354 5 H s
+ 60 -1.560354 6 H s 51 0.955228 4 C pz
+ 37 0.240050 3 C pz 47 0.190564 4 C pz
+ 6 0.166090 1 O s 20 0.166090 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.547953D-01 Symmetry=b1
+ MO Center= 1.6D-17, 7.8D-16, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.909534 3 C px 49 -0.589591 4 C px
+ 31 0.496887 3 C px 7 -0.404811 1 O px
+ 21 -0.404811 2 O px 3 -0.233361 1 O px
+ 17 -0.233361 2 O px 45 -0.167097 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.815172D-01 Symmetry=b2
+ MO Center= 8.4D-27, 1.4D-15, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.890150 4 C py 58 1.899554 5 H s
+ 60 -1.899554 6 H s 36 -0.538596 3 C py
+ 46 0.328374 4 C py 6 -0.211868 1 O s
+ 20 0.211868 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.400308D-01 Symmetry=a1
+ MO Center= -9.6D-20, 2.8D-16, 9.0D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.475001 3 C s 51 2.294597 4 C pz
+ 48 -1.929656 4 C s 6 -0.898181 1 O s
+ 20 -0.898181 2 O s 37 0.799202 3 C pz
+ 8 -0.522886 1 O py 22 0.522886 2 O py
+ 9 -0.348789 1 O pz 23 -0.348789 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.507298D-01 Symmetry=a1
+ MO Center= -2.7D-17, 9.5D-16, -2.7D-02, r^2= 3.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.039780 3 C pz 48 -2.547556 4 C s
+ 51 1.840614 4 C pz 6 1.329619 1 O s
+ 20 1.329619 2 O s 8 0.832060 1 O py
+ 22 -0.832060 2 O py 33 0.286535 3 C pz
+ 30 0.242794 3 C s 44 0.192831 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.095253D-01 Symmetry=b2
+ MO Center= -1.2D-25, -1.6D-16, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.266050 3 C py 6 1.856874 1 O s
+ 20 -1.856874 2 O s 50 -1.338633 4 C py
+ 58 -0.817781 5 H s 60 0.817781 6 H s
+ 9 0.710127 1 O pz 23 -0.710127 2 O pz
+ 8 0.545574 1 O py 22 0.545574 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.541242D-01 Symmetry=b1
+ MO Center= -2.0D-18, 3.5D-17, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.909582 3 C px 31 -0.757961 3 C px
+ 45 -0.723945 4 C px 49 0.464281 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.226963D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -5.4D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.394236 3 C pz 48 -1.375688 4 C s
+ 30 0.841913 3 C s 34 -0.542110 3 C s
+ 33 -0.529543 3 C pz 6 0.454850 1 O s
+ 20 0.454850 2 O s 47 0.382474 4 C pz
+ 51 -0.376845 4 C pz 57 0.284323 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.377160D-01 Symmetry=a1
+ MO Center= -3.4D-17, 4.2D-15, 8.7D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.615736 3 C pz 34 0.878591 3 C s
+ 51 0.804721 4 C pz 33 -0.684429 3 C pz
+ 44 -0.679822 4 C s 30 -0.486452 3 C s
+ 57 -0.451552 5 H s 59 -0.451552 6 H s
+ 6 0.269307 1 O s 20 0.269307 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.391513D-01 Symmetry=b1
+ MO Center= -1.1D-16, 4.4D-17, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.213686 3 C px 49 -1.173528 4 C px
+ 45 0.847697 4 C px 31 -0.717533 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12628224
+
+ moments of inertia (a.u.)
+ ------------------
+ 309.003735422201 0.000000000000 0.000000000000
+ 0.000000000000 161.129756247835 0.000000000000
+ 0.000000000000 0.000000000000 147.873979174365
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.77 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.629822 0.000000 -0.104286
+
+ 2 2 0 0 -21.026022 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.521240 0.000000 76.994034
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.265770 0.000000 93.847285
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-7.9D-04 hess= 4.8D-04 energy= -226.757653 mode=downhill
+ new step= 0.82 predicted energy= -226.757668
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 2
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11280476 -0.71518311
+ 2 o 8.0000 0.00000000 1.11280476 -0.71518311
+ 3 c 6.0000 0.00000000 0.00000000 -0.06755037
+ 4 c 6.0000 0.00000000 0.00000000 1.33843900
+ 5 h 1.0000 0.00000000 -0.92570419 1.89898865
+ 6 h 1.0000 0.00000000 0.92570419 1.89898865
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.8316563752
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0370775304
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10289608 -1.35150010 1.720
+ 2 0.00000000 2.10289608 -1.35150010 1.720
+ 3 0.00000000 0.00000000 -0.12765168 2.000
+ 4 0.00000000 0.00000000 2.52928297 2.000
+ 5 0.00000000 -1.74932726 3.58856820 1.300
+ 6 0.00000000 1.74932726 3.58856820 1.300
+ number of -cosmo- surface points = 2299
+ molecular surface = 88.419 angstrom**2
+ molecular volume = 68.611 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 62.2s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 62.3s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.440123084409
+ -elcefc- energy = -13.267503422649
+ -efcefc- energy = 0.417151112254
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410229225985
+ -allefc- energy = -0.827380338240 -0.834302224509
+ -ecos - energy = 12.857274196664
+ Alternative 2
+ -atmefc- energy = 12.440123084409
+ -elcefc- energy = -13.267503422649
+ -solnrg- energy = -0.413690169120
+ -allefc- energy = -0.827380338240
+ -ecos - energy = 12.853813253529
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 4 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576647865 7.58D-03 2.15D-03 63.3
+ Alternative 1
+ -atmefc- energy = 12.439710178738
+ -elcefc- energy = -13.267046719076
+ -efcefc- energy = 0.417129670788
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410206869549
+ -allefc- energy = -0.827336540337 -0.834259341577
+ -ecos - energy = 12.856839849527
+ Alternative 2
+ -atmefc- energy = 12.439710178738
+ -elcefc- energy = -13.267046719076
+ -solnrg- energy = -0.413668270169
+ -allefc- energy = -0.827336540337
+ -ecos - energy = 12.853378448907
+ 2 -226.7576700462 1.17D-04 3.34D-05 64.5
+ Alternative 1
+ -atmefc- energy = 12.439660858890
+ -elcefc- energy = -13.266990825820
+ -efcefc- energy = 0.417126510185
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410203456746
+ -allefc- energy = -0.827329966930 -0.834253020369
+ -ecos - energy = 12.856787369074
+ Alternative 2
+ -atmefc- energy = 12.439660858890
+ -elcefc- energy = -13.266990825820
+ -solnrg- energy = -0.413664983465
+ -allefc- energy = -0.827329966930
+ -ecos - energy = 12.853325842355
+ 3 -226.7576702012 1.34D-05 6.14D-06 65.6
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576702012
+ (electrostatic) solvation energy = 226.7576702012 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757670201222
+ One-electron energy = -548.353664988281
+ Two-electron energy = 203.911012569511
+ Nuclear repulsion energy = 104.831656375194
+ COSMO energy = 12.853325842355
+
+ Time for solution = 3.5s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4030
+ 2 -20.4029
+ 3 -11.2422
+ 4 -11.0891
+ 5 -1.2727
+ 6 -1.1619
+ 7 -0.8628
+ 8 -0.6244
+ 9 -0.5335
+ 10 -0.5315
+ 11 -0.4845
+ 12 -0.4543
+ 13 -0.3396
+ 14 -0.3330
+ 15 -0.3193
+ 16 -0.2113
+ 17 0.3369
+ 18 0.3560
+ 19 0.3816
+ 20 0.5409
+ 21 0.5505
+ 22 0.6102
+ 23 0.8539
+ 24 0.9238
+ 25 0.9381
+ 26 0.9394
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.272689D+00 Symmetry=a1
+ MO Center= 1.8D-32, 1.7D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297231 1 O s 20 0.297231 2 O s
+ 2 0.284461 1 O s 16 0.284461 2 O s
+ 30 0.238997 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.161863D+00 Symmetry=b2
+ MO Center= -1.4D-21, 8.0D-18, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366888 1 O s 20 -0.366888 2 O s
+ 2 0.326483 1 O s 16 -0.326483 2 O s
+ 32 -0.224293 3 C py 1 -0.153464 1 O s
+ 15 0.153464 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.628393D-01 Symmetry=a1
+ MO Center= -7.2D-19, -4.1D-17, 9.2D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323042 4 C s 48 0.316838 4 C s
+ 33 0.217803 3 C pz 43 -0.179417 4 C s
+ 30 0.161127 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.243817D-01 Symmetry=a1
+ MO Center= -1.6D-31, -1.5D-16, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271677 3 C s 47 -0.221621 4 C pz
+ 6 -0.210307 1 O s 20 -0.210307 2 O s
+ 4 0.200385 1 O py 18 -0.200385 2 O py
+ 48 -0.161610 4 C s 34 0.157619 3 C s
+ 8 0.152458 1 O py 22 -0.152458 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.335159D-01 Symmetry=a1
+ MO Center= 2.8D-19, 1.1D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330381 3 C pz 4 -0.266144 1 O py
+ 18 0.266144 2 O py 47 -0.258189 4 C pz
+ 8 -0.196786 1 O py 22 0.196786 2 O py
+ 51 -0.152776 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.314946D-01 Symmetry=b2
+ MO Center= -2.8D-23, 5.1D-17, 7.8D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.283781 3 C py 46 0.238351 4 C py
+ 5 -0.225500 1 O pz 19 0.225500 2 O pz
+ 9 -0.173923 1 O pz 23 0.173923 2 O pz
+ 4 -0.169837 1 O py 18 -0.169837 2 O py
+ 50 0.154269 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.844906D-01 Symmetry=b1
+ MO Center= 6.8D-18, 3.6D-18, -3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323780 1 O px 17 0.323780 2 O px
+ 31 0.289420 3 C px 7 0.245522 1 O px
+ 21 0.245522 2 O px 35 0.175180 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.542555D-01 Symmetry=b2
+ MO Center= 4.2D-24, 2.0D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.311645 4 C py 58 -0.244912 5 H s
+ 60 0.244912 6 H s 32 -0.218804 3 C py
+ 4 0.204712 1 O py 18 0.204712 2 O py
+ 57 -0.200433 5 H s 59 0.200433 6 H s
+ 8 0.162315 1 O py 22 0.162315 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.396209D-01 Symmetry=a1
+ MO Center= -3.9D-19, -1.5D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.385068 1 O pz 19 0.385068 2 O pz
+ 9 0.339107 1 O pz 23 0.339107 2 O pz
+ 48 -0.273048 4 C s 47 0.230054 4 C pz
+ 33 -0.197172 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.329944D-01 Symmetry=a2
+ MO Center= 1.4D-21, -3.0D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428522 1 O px 17 -0.428522 2 O px
+ 7 0.391964 1 O px 21 -0.391964 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.192661D-01 Symmetry=b2
+ MO Center= 2.3D-24, 2.4D-18, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315626 1 O py 5 -0.315605 1 O pz
+ 18 0.315626 2 O py 19 0.315605 2 O pz
+ 8 0.285899 1 O py 22 0.285899 2 O py
+ 9 -0.260115 1 O pz 23 0.260115 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.113229D-01 Symmetry=b1
+ MO Center= -2.9D-18, 4.7D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554150 4 C px 45 0.441741 4 C px
+ 3 -0.190235 1 O px 7 -0.189619 1 O px
+ 17 -0.190235 2 O px 21 -0.189619 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.369310D-01 Symmetry=a1
+ MO Center= 8.8D-20, 8.0D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.963521 4 C s 58 -1.560682 5 H s
+ 60 -1.560682 6 H s 51 0.956887 4 C pz
+ 37 0.242718 3 C pz 47 0.191131 4 C pz
+ 6 0.167473 1 O s 20 0.167473 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.560280D-01 Symmetry=b1
+ MO Center= -3.2D-18, 8.2D-18, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.912586 3 C px 49 -0.592473 4 C px
+ 31 0.496856 3 C px 7 -0.405943 1 O px
+ 21 -0.405943 2 O px 3 -0.233369 1 O px
+ 17 -0.233369 2 O px 45 -0.166391 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.816108D-01 Symmetry=b2
+ MO Center= -1.4D-27, 8.6D-17, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896567 4 C py 58 1.903247 5 H s
+ 60 -1.903247 6 H s 36 -0.546392 3 C py
+ 46 0.328401 4 C py 6 -0.215665 1 O s
+ 20 0.215665 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409065D-01 Symmetry=a1
+ MO Center= 4.7D-19, 8.4D-17, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.505761 3 C s 51 2.313282 4 C pz
+ 48 -1.962254 4 C s 6 -0.898410 1 O s
+ 20 -0.898410 2 O s 37 0.817557 3 C pz
+ 8 -0.521417 1 O py 22 0.521417 2 O py
+ 9 -0.349272 1 O pz 23 -0.349272 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.504907D-01 Symmetry=a1
+ MO Center= 1.9D-19, -2.0D-16, -3.3D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.043806 3 C pz 48 -2.557647 4 C s
+ 51 1.834664 4 C pz 6 1.336655 1 O s
+ 20 1.336655 2 O s 8 0.834407 1 O py
+ 22 -0.834407 2 O py 33 0.284868 3 C pz
+ 30 0.242189 3 C s 44 0.193857 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.102473D-01 Symmetry=b2
+ MO Center= 1.9D-26, 1.1D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.285525 3 C py 6 1.869263 1 O s
+ 20 -1.869263 2 O s 50 -1.346819 4 C py
+ 58 -0.816838 5 H s 60 0.816838 6 H s
+ 9 0.712109 1 O pz 23 -0.712109 2 O pz
+ 8 0.547156 1 O py 22 0.547156 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.539409D-01 Symmetry=b1
+ MO Center= 3.2D-21, -2.5D-18, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.911200 3 C px 31 -0.757135 3 C px
+ 45 -0.723545 4 C px 49 0.463290 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.238186D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -1.0D-01, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.455600 3 C pz 48 -1.394316 4 C s
+ 30 0.820778 3 C s 33 -0.548824 3 C pz
+ 34 -0.474414 3 C s 6 0.456844 1 O s
+ 20 0.456844 2 O s 47 0.380168 4 C pz
+ 51 -0.339612 4 C pz 57 0.272014 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.381152D-01 Symmetry=a1
+ MO Center= 1.6D-18, -8.3D-17, 9.0D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.589595 3 C pz 34 0.902104 3 C s
+ 51 0.803185 4 C pz 44 -0.695069 4 C s
+ 33 -0.660523 3 C pz 30 -0.522912 3 C s
+ 57 -0.457951 5 H s 59 -0.457951 6 H s
+ 6 0.259243 1 O s 20 0.259243 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.393624D-01 Symmetry=b1
+ MO Center= 2.2D-17, -3.9D-18, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.214905 3 C px 49 -1.174699 4 C px
+ 45 0.847846 4 C px 31 -0.717596 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12380508
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.094652526260 0.000000000000 0.000000000000
+ 0.000000000000 160.461985170247 0.000000000000
+ 0.000000000000 0.000000000000 147.632667356013
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.623092 0.000000 -0.037078
+
+ 2 2 0 0 -21.016346 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.507349 0.000000 76.875043
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.239307 0.000000 93.461888
+
+
+ Parallel integral file used 12 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.102896 -1.351500 0.000000 -0.001876 -0.001108
+ 2 o 0.000000 2.102896 -1.351500 0.000000 0.001876 -0.001108
+ 3 c 0.000000 0.000000 -0.127652 0.000000 0.000000 0.003163
+ 4 c 0.000000 0.000000 2.529283 0.000000 0.000000 -0.000911
+ 5 h 0.000000 -1.749327 3.588568 0.000000 -0.000213 -0.000018
+ 6 h 0.000000 1.749327 3.588568 0.000000 0.000213 -0.000018
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.15 | 0.27 |
+ ----------------------------------------
+ | WALL | 0.15 | 0.27 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 2 -226.75767020 -3.2D-04 0.00218 0.00084 0.01156 0.02284 66.4
+
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28754 0.00218
+ 2 Stretch 2 3 1.28754 0.00218
+ 3 Stretch 3 4 1.40599 -0.00095
+ 4 Stretch 4 5 1.08219 0.00017
+ 5 Stretch 4 6 1.08219 0.00017
+ 6 Bend 1 3 2 119.60270 -0.00001
+ 7 Bend 1 3 4 120.19865 0.00001
+ 8 Bend 2 3 4 120.19865 0.00001
+ 9 Bend 3 4 5 121.19652 -0.00005
+ 10 Bend 3 4 6 121.19652 -0.00005
+ 11 Bend 5 4 6 117.60695 0.00009
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09841605 -1.35293481 1.720
+ 2 0.00000000 2.09841605 -1.35293481 1.720
+ 3 0.00000000 0.00000000 -0.13050956 2.000
+ 4 0.00000000 0.00000000 2.53041725 2.000
+ 5 0.00000000 -1.74831508 3.59086471 1.300
+ 6 0.00000000 1.74831508 3.59086471 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.368 angstrom**2
+ molecular volume = 68.580 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 66.5s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 66.5s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.439822738282
+ -elcefc- energy = -13.267155720107
+ -efcefc- energy = 0.417135893412
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410197088413
+ -allefc- energy = -0.827332981825 -0.834271786825
+ -ecos - energy = 12.856958631694
+ Alternative 2
+ -atmefc- energy = 12.439822738282
+ -elcefc- energy = -13.267155720107
+ -solnrg- energy = -0.413666490912
+ -allefc- energy = -0.827332981825
+ -ecos - energy = 12.853489229194
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576272026 1.07D-02 2.49D-03 67.4
+ Alternative 1
+ -atmefc- energy = 12.438620097194
+ -elcefc- energy = -13.265755326221
+ -efcefc- energy = 0.417039666512
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410095562515
+ -allefc- energy = -0.827135229027 -0.834079333025
+ -ecos - energy = 12.855659763707
+ Alternative 2
+ -atmefc- energy = 12.438620097194
+ -elcefc- energy = -13.265755326221
+ -solnrg- energy = -0.413567614514
+ -allefc- energy = -0.827135229027
+ -ecos - energy = 12.852187711708
+ 2 -226.7576418045 5.64D-04 3.55D-04 68.6
+ Alternative 1
+ -atmefc- energy = 12.438358128058
+ -elcefc- energy = -13.265446452718
+ -efcefc- energy = 0.417016733738
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410071590922
+ -allefc- energy = -0.827088324660 -0.834033467475
+ -ecos - energy = 12.855374861795
+ Alternative 2
+ -atmefc- energy = 12.438358128058
+ -elcefc- energy = -13.265446452718
+ -solnrg- energy = -0.413544162330
+ -allefc- energy = -0.827088324660
+ -ecos - energy = 12.851902290388
+ 3 -226.7576425435 1.28D-04 6.90D-05 69.9
+ Alternative 1
+ -atmefc- energy = 12.438301785975
+ -elcefc- energy = -13.265379717963
+ -efcefc- energy = 0.417011668268
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410066263720
+ -allefc- energy = -0.827077931988 -0.834023336536
+ -ecos - energy = 12.855313454243
+ Alternative 2
+ -atmefc- energy = 12.438301785975
+ -elcefc- energy = -13.265379717963
+ -solnrg- energy = -0.413538965994
+ -allefc- energy = -0.827077931988
+ -ecos - energy = 12.851840751969
+ 4 -226.7576427101 2.87D-05 1.68D-05 71.0
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576427101
+ (electrostatic) solvation energy = 226.7576427101 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757642710079
+ One-electron energy = -548.509925377325
+ Two-electron energy = 203.986894484758
+ Nuclear repulsion energy = 104.913547430519
+ COSMO energy = 12.851840751969
+
+ Time for solution = 4.6s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4029
+ 2 -20.4028
+ 3 -11.2420
+ 4 -11.0887
+ 5 -1.2743
+ 6 -1.1628
+ 7 -0.8620
+ 8 -0.6244
+ 9 -0.5341
+ 10 -0.5316
+ 11 -0.4853
+ 12 -0.4545
+ 13 -0.3396
+ 14 -0.3331
+ 15 -0.3193
+ 16 -0.2109
+ 17 0.3370
+ 18 0.3568
+ 19 0.3820
+ 20 0.5410
+ 21 0.5505
+ 22 0.6104
+ 23 0.8541
+ 24 0.9257
+ 25 0.9380
+ 26 0.9391
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274287D+00 Symmetry=a1
+ MO Center= -3.8D-19, 1.5D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296607 1 O s 20 0.296607 2 O s
+ 2 0.284434 1 O s 16 0.284434 2 O s
+ 30 0.239411 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.162800D+00 Symmetry=b2
+ MO Center= 1.3D-32, 5.8D-17, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366365 1 O s 20 -0.366365 2 O s
+ 2 0.326396 1 O s 16 -0.326396 2 O s
+ 32 -0.225360 3 C py 1 -0.153447 1 O s
+ 15 0.153447 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.619823D-01 Symmetry=a1
+ MO Center= -7.7D-19, 3.5D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323055 4 C s 48 0.317118 4 C s
+ 33 0.217467 3 C pz 43 -0.179433 4 C s
+ 30 0.160568 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.243767D-01 Symmetry=a1
+ MO Center= -8.3D-19, -4.8D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271597 3 C s 47 -0.220257 4 C pz
+ 6 -0.210933 1 O s 20 -0.210933 2 O s
+ 4 0.201434 1 O py 18 -0.201434 2 O py
+ 48 -0.161040 4 C s 34 0.156504 3 C s
+ 8 0.153211 1 O py 22 -0.153211 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.340733D-01 Symmetry=a1
+ MO Center= 1.7D-20, -7.0D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329936 3 C pz 4 -0.265740 1 O py
+ 18 0.265740 2 O py 47 -0.258081 4 C pz
+ 8 -0.196265 1 O py 22 0.196265 2 O py
+ 51 -0.152521 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.315667D-01 Symmetry=b2
+ MO Center= -8.0D-34, 3.4D-17, 5.9D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.285494 3 C py 46 0.235482 4 C py
+ 5 -0.226861 1 O pz 19 0.226861 2 O pz
+ 9 -0.174863 1 O pz 23 0.174863 2 O pz
+ 4 -0.171598 1 O py 18 -0.171598 2 O py
+ 50 0.153104 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.852639D-01 Symmetry=b1
+ MO Center= 7.2D-18, -3.0D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324023 1 O px 17 0.324023 2 O px
+ 31 0.289742 3 C px 7 0.245485 1 O px
+ 21 0.245485 2 O px 35 0.174721 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.545211D-01 Symmetry=b2
+ MO Center= -1.9D-33, -4.1D-17, 8.2D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313577 4 C py 58 -0.245943 5 H s
+ 60 0.245943 6 H s 32 -0.216458 3 C py
+ 4 0.203380 1 O py 18 0.203380 2 O py
+ 57 -0.201447 5 H s 59 0.201447 6 H s
+ 8 0.161103 1 O py 22 0.161103 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.395684D-01 Symmetry=a1
+ MO Center= 3.2D-19, 2.8D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384583 1 O pz 19 0.384583 2 O pz
+ 9 0.338700 1 O pz 23 0.338700 2 O pz
+ 48 -0.273200 4 C s 47 0.231173 4 C pz
+ 33 -0.197651 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.330668D-01 Symmetry=a2
+ MO Center= -4.3D-24, -1.3D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428604 1 O px 17 -0.428604 2 O px
+ 7 0.391968 1 O px 21 -0.391968 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.193003D-01 Symmetry=b2
+ MO Center= -4.3D-27, 1.0D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315973 1 O py 5 -0.315499 1 O pz
+ 18 0.315973 2 O py 19 0.315499 2 O pz
+ 8 0.286092 1 O py 22 0.286092 2 O py
+ 9 -0.259970 1 O pz 23 0.259970 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.108751D-01 Symmetry=b1
+ MO Center= -2.5D-18, 5.3D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555387 4 C px 45 0.442164 4 C px
+ 3 -0.189122 1 O px 7 -0.188616 1 O px
+ 17 -0.189122 2 O px 21 -0.188616 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.370367D-01 Symmetry=a1
+ MO Center= -1.6D-19, -9.2D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.965547 4 C s 58 -1.561477 5 H s
+ 60 -1.561477 6 H s 51 0.957460 4 C pz
+ 37 0.243629 3 C pz 47 0.190760 4 C pz
+ 6 0.168815 1 O s 20 0.168815 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.568165D-01 Symmetry=b1
+ MO Center= -2.5D-18, -6.6D-17, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913920 3 C px 49 -0.590330 4 C px
+ 31 0.496976 3 C px 7 -0.407841 1 O px
+ 21 -0.407841 2 O px 3 -0.233974 1 O px
+ 17 -0.233974 2 O px 45 -0.165767 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.819506D-01 Symmetry=b2
+ MO Center= 3.3D-26, 7.1D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.895873 4 C py 58 1.903447 5 H s
+ 60 -1.903447 6 H s 36 -0.546874 3 C py
+ 46 0.328466 4 C py 6 -0.216882 1 O s
+ 20 0.216882 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409982D-01 Symmetry=a1
+ MO Center= 2.0D-19, -2.4D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.504461 3 C s 51 2.311156 4 C pz
+ 48 -1.949985 4 C s 6 -0.903772 1 O s
+ 20 -0.903772 2 O s 37 0.811503 3 C pz
+ 8 -0.521221 1 O py 22 0.521221 2 O py
+ 9 -0.350272 1 O pz 23 -0.350272 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.505355D-01 Symmetry=a1
+ MO Center= -2.8D-18, -4.7D-16, -3.9D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.052224 3 C pz 48 -2.549831 4 C s
+ 51 1.829423 4 C pz 6 1.348822 1 O s
+ 20 1.348822 2 O s 8 0.837691 1 O py
+ 22 -0.837691 2 O py 33 0.284024 3 C pz
+ 30 0.242843 3 C s 34 -0.200013 3 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.104313D-01 Symmetry=b2
+ MO Center= -6.1D-27, -1.7D-17, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.288785 3 C py 6 1.874765 1 O s
+ 20 -1.874765 2 O s 50 -1.340851 4 C py
+ 58 -0.813926 5 H s 60 0.813926 6 H s
+ 9 0.713118 1 O pz 23 -0.713118 2 O pz
+ 8 0.545008 1 O py 22 0.545008 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.540878D-01 Symmetry=b1
+ MO Center= -1.7D-17, 2.2D-17, 4.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.917965 3 C px 31 -0.761140 3 C px
+ 45 -0.719140 4 C px 49 0.456800 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.257381D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -4.4D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.411190 3 C pz 48 -1.403825 4 C s
+ 30 0.827394 3 C s 33 -0.524916 3 C pz
+ 34 -0.483326 3 C s 6 0.445972 1 O s
+ 20 0.445972 2 O s 47 0.393223 4 C pz
+ 51 -0.367603 4 C pz 57 0.286278 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.379595D-01 Symmetry=a1
+ MO Center= 1.6D-18, 8.4D-18, 8.6D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.619668 3 C pz 34 0.886888 3 C s
+ 51 0.806056 4 C pz 33 -0.683821 3 C pz
+ 44 -0.679642 4 C s 30 -0.489057 3 C s
+ 57 -0.451141 5 H s 59 -0.451141 6 H s
+ 6 0.268709 1 O s 20 0.268709 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.391079D-01 Symmetry=b1
+ MO Center= -3.2D-19, 4.9D-18, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.209431 3 C px 49 -1.176657 4 C px
+ 45 0.851826 4 C px 31 -0.712472 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12487309
+
+ moments of inertia (a.u.)
+ ------------------
+ 307.705077179654 0.000000000000 0.000000000000
+ 0.000000000000 160.681658751240 0.000000000000
+ 0.000000000000 0.000000000000 147.023418428415
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.610321 0.000000 -0.065781
+
+ 2 2 0 0 -21.019231 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.467793 0.000000 76.566810
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.272664 0.000000 93.595806
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-2.4D-05 hess= 5.2D-05 energy= -226.757643 mode=bracket
+ new step= 0.23 predicted energy= -226.757673
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 3
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11224956 -0.71536101
+ 2 o 8.0000 0.00000000 1.11224956 -0.71536101
+ 3 c 6.0000 0.00000000 0.00000000 -0.06790445
+ 4 c 6.0000 0.00000000 0.00000000 1.33857960
+ 5 h 1.0000 0.00000000 -0.92557880 1.89927330
+ 6 h 1.0000 0.00000000 0.92557880 1.89927330
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.8507907808
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0438014311
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10184690 -1.35183630 1.720
+ 2 0.00000000 2.10184690 -1.35183630 1.720
+ 3 0.00000000 0.00000000 -0.12832080 2.000
+ 4 0.00000000 0.00000000 2.52954865 2.000
+ 5 0.00000000 -1.74909031 3.58910611 1.300
+ 6 0.00000000 1.74909031 3.58910611 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.368 angstrom**2
+ molecular volume = 68.584 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 71.3s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 71.4s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.438604732904
+ -elcefc- energy = -13.265698420542
+ -efcefc- energy = 0.417011927750
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410081759888
+ -allefc- energy = -0.827093687638 -0.834023855500
+ -ecos - energy = 12.855616660654
+ Alternative 2
+ -atmefc- energy = 12.438604732904
+ -elcefc- energy = -13.265698420542
+ -solnrg- energy = -0.413546843819
+ -allefc- energy = -0.827093687638
+ -ecos - energy = 12.852151576723
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576723577 8.21D-03 1.92D-03 72.4
+ Alternative 1
+ -atmefc- energy = 12.439545347882
+ -elcefc- energy = -13.266791709195
+ -efcefc- energy = 0.417086220177
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410160141136
+ -allefc- energy = -0.827246361313 -0.834172440354
+ -ecos - energy = 12.856631568059
+ Alternative 2
+ -atmefc- energy = 12.439545347882
+ -elcefc- energy = -13.266791709195
+ -solnrg- energy = -0.413623180656
+ -allefc- energy = -0.827246361313
+ -ecos - energy = 12.853168528539
+ 2 -226.7576763842 4.05D-04 2.37D-04 73.8
+ Alternative 1
+ -atmefc- energy = 12.439729913565
+ -elcefc- energy = -13.267010062117
+ -efcefc- energy = 0.417102709490
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410177439062
+ -allefc- energy = -0.827280148552 -0.834205418980
+ -ecos - energy = 12.856832623055
+ Alternative 2
+ -atmefc- energy = 12.439729913565
+ -elcefc- energy = -13.267010062117
+ -solnrg- energy = -0.413640074276
+ -allefc- energy = -0.827280148552
+ -ecos - energy = 12.853369987841
+ 3 -226.7576759083 9.22D-05 5.08D-05 75.0
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576759083
+ (electrostatic) solvation energy = 226.7576759083 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757675908287
+ One-electron energy = -548.390462842267
+ Two-electron energy = 203.928626165364
+ Nuclear repulsion energy = 104.850790780775
+ COSMO energy = 12.853369987841
+
+ Time for solution = 3.7s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4030
+ 2 -20.4029
+ 3 -11.2421
+ 4 -11.0890
+ 5 -1.2731
+ 6 -1.1621
+ 7 -0.8626
+ 8 -0.6244
+ 9 -0.5337
+ 10 -0.5315
+ 11 -0.4847
+ 12 -0.4543
+ 13 -0.3396
+ 14 -0.3330
+ 15 -0.3193
+ 16 -0.2112
+ 17 0.3370
+ 18 0.3562
+ 19 0.3817
+ 20 0.5409
+ 21 0.5505
+ 22 0.6103
+ 23 0.8540
+ 24 0.9243
+ 25 0.9381
+ 26 0.9393
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.273084D+00 Symmetry=a1
+ MO Center= -8.6D-20, 1.1D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.297088 1 O s 20 0.297088 2 O s
+ 2 0.284455 1 O s 16 0.284455 2 O s
+ 30 0.239094 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.162104D+00 Symmetry=b2
+ MO Center= -1.7D-24, -5.3D-16, -5.8D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366763 1 O s 20 -0.366763 2 O s
+ 2 0.326463 1 O s 16 -0.326463 2 O s
+ 32 -0.224544 3 C py 1 -0.153460 1 O s
+ 15 0.153460 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.626495D-01 Symmetry=a1
+ MO Center= -7.3D-19, 5.4D-17, 9.2D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323039 4 C s 48 0.316902 4 C s
+ 33 0.217730 3 C pz 43 -0.179419 4 C s
+ 30 0.161002 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.243925D-01 Symmetry=a1
+ MO Center= 7.8D-34, 4.5D-17, 2.4D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271658 3 C s 47 -0.221279 4 C pz
+ 6 -0.210458 1 O s 20 -0.210458 2 O s
+ 4 0.200647 1 O py 18 -0.200647 2 O py
+ 48 -0.161482 4 C s 34 0.157352 3 C s
+ 8 0.152644 1 O py 22 -0.152644 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.336608D-01 Symmetry=a1
+ MO Center= -1.0D-33, -4.6D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.330270 3 C pz 4 -0.266039 1 O py
+ 18 0.266039 2 O py 47 -0.258171 4 C pz
+ 8 -0.196652 1 O py 22 0.196652 2 O py
+ 51 -0.152739 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.315252D-01 Symmetry=b2
+ MO Center= 5.5D-24, 1.7D-16, 7.3D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.284206 3 C py 46 0.237648 4 C py
+ 5 -0.225837 1 O pz 19 0.225837 2 O pz
+ 9 -0.174151 1 O pz 23 0.174151 2 O pz
+ 4 -0.170265 1 O py 18 -0.170265 2 O py
+ 50 0.153982 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.846898D-01 Symmetry=b1
+ MO Center= 6.9D-18, -1.8D-18, -3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.323839 1 O px 17 0.323839 2 O px
+ 31 0.289498 3 C px 7 0.245513 1 O px
+ 21 0.245513 2 O px 35 0.175072 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.543271D-01 Symmetry=b2
+ MO Center= -1.1D-24, 1.8D-17, 8.0D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.312114 4 C py 58 -0.245173 5 H s
+ 60 0.245173 6 H s 32 -0.218237 3 C py
+ 4 0.204394 1 O py 18 0.204394 2 O py
+ 57 -0.200682 5 H s 59 0.200682 6 H s
+ 8 0.162024 1 O py 22 0.162024 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.396262D-01 Symmetry=a1
+ MO Center= -6.1D-19, 9.8D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384954 1 O pz 19 0.384954 2 O pz
+ 9 0.339006 1 O pz 23 0.339006 2 O pz
+ 48 -0.273098 4 C s 47 0.230325 4 C pz
+ 33 -0.197287 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.330291D-01 Symmetry=a2
+ MO Center= -3.6D-24, 1.5D-17, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428542 1 O px 17 -0.428542 2 O px
+ 7 0.391964 1 O px 21 -0.391964 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.192949D-01 Symmetry=b2
+ MO Center= 3.6D-24, -2.1D-17, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315705 1 O py 5 -0.315580 1 O pz
+ 18 0.315705 2 O py 19 0.315580 2 O pz
+ 8 0.285942 1 O py 22 0.285942 2 O py
+ 9 -0.260075 1 O pz 23 0.260075 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.112286D-01 Symmetry=b1
+ MO Center= -2.8D-18, -4.6D-18, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.554463 4 C px 45 0.441849 4 C px
+ 3 -0.189964 1 O px 7 -0.189365 1 O px
+ 17 -0.189964 2 O px 21 -0.189365 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.369540D-01 Symmetry=a1
+ MO Center= 1.8D-20, -1.3D-16, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.963965 4 C s 58 -1.560867 5 H s
+ 60 -1.560867 6 H s 51 0.957047 4 C pz
+ 37 0.242953 3 C pz 47 0.191040 4 C pz
+ 6 0.167793 1 O s 20 0.167793 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.561992D-01 Symmetry=b1
+ MO Center= -3.0D-18, 3.2D-17, 1.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.912885 3 C px 49 -0.591940 4 C px
+ 31 0.496895 3 C px 7 -0.406392 1 O px
+ 21 -0.406392 2 O px 3 -0.233521 1 O px
+ 17 -0.233521 2 O px 45 -0.166233 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.816876D-01 Symmetry=b2
+ MO Center= 2.4D-27, 3.5D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896386 4 C py 58 1.903276 5 H s
+ 60 -1.903276 6 H s 36 -0.546446 3 C py
+ 46 0.328416 4 C py 6 -0.215915 1 O s
+ 20 0.215915 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409205D-01 Symmetry=a1
+ MO Center= -9.5D-18, 2.5D-16, 9.2D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.505472 3 C s 51 2.312545 4 C pz
+ 48 -1.959087 4 C s 6 -0.899830 1 O s
+ 20 -0.899830 2 O s 37 0.815762 3 C pz
+ 8 -0.521476 1 O py 22 0.521476 2 O py
+ 9 -0.349497 1 O pz 23 -0.349497 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.504924D-01 Symmetry=a1
+ MO Center= 2.5D-18, -2.1D-16, -3.4D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.045838 3 C pz 48 -2.556063 4 C s
+ 51 1.833688 4 C pz 6 1.339376 1 O s
+ 20 1.339376 2 O s 8 0.835106 1 O py
+ 22 -0.835106 2 O py 33 0.284692 3 C pz
+ 30 0.242359 3 C s 44 0.193882 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.102692D-01 Symmetry=b2
+ MO Center= 3.6D-26, -2.0D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.286323 3 C py 6 1.870566 1 O s
+ 20 -1.870566 2 O s 50 -1.345445 4 C py
+ 58 -0.816182 5 H s 60 0.816182 6 H s
+ 9 0.712346 1 O pz 23 -0.712346 2 O pz
+ 8 0.546650 1 O py 22 0.546650 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.539627D-01 Symmetry=b1
+ MO Center= 3.7D-21, -2.2D-19, 5.0D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.912842 3 C px 31 -0.758108 3 C px
+ 45 -0.722477 4 C px 49 0.461717 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.242565D-01 Symmetry=a1
+ MO Center= 1.1D-16, -2.0D-14, -9.0D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.447125 3 C pz 48 -1.396250 4 C s
+ 30 0.821872 3 C s 33 -0.544164 3 C pz
+ 34 -0.475553 3 C s 6 0.454631 1 O s
+ 20 0.454631 2 O s 47 0.382974 4 C pz
+ 51 -0.345143 4 C pz 57 0.274800 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.380681D-01 Symmetry=a1
+ MO Center= 3.4D-18, 1.5D-16, 9.0D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.595035 3 C pz 34 0.899125 3 C s
+ 51 0.804435 4 C pz 44 -0.691723 4 C s
+ 33 -0.665376 3 C pz 30 -0.516051 3 C s
+ 57 -0.456754 5 H s 59 -0.456754 6 H s
+ 6 0.260971 1 O s 20 0.260971 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.392943D-01 Symmetry=b1
+ MO Center= -1.6D-18, -6.6D-18, 8.1D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.213589 3 C px 49 -1.175186 4 C px
+ 45 0.848811 4 C px 31 -0.716359 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12405526
+
+ moments of inertia (a.u.)
+ ------------------
+ 308.003299565282 0.000000000000 0.000000000000
+ 0.000000000000 160.513428106250 0.000000000000
+ 0.000000000000 0.000000000000 147.489871459032
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 -0.000000 0.000000 0.000000
+ 1 0 0 1 0.619672 0.000000 -0.043801
+
+ 2 2 0 0 -21.017074 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.497893 0.000000 76.802800
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.247651 0.000000 93.493243
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.101847 -1.351836 0.000000 -0.001268 -0.000889
+ 2 o 0.000000 2.101847 -1.351836 0.000000 0.001268 -0.000889
+ 3 c 0.000000 0.000000 -0.128321 0.000000 0.000000 0.002459
+ 4 c 0.000000 0.000000 2.529549 0.000000 0.000000 -0.000670
+ 5 h 0.000000 -1.749090 3.589106 0.000000 -0.000163 -0.000005
+ 6 h 0.000000 1.749090 3.589106 0.000000 0.000163 -0.000005
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.11 | 0.23 |
+ ----------------------------------------
+ | WALL | 0.11 | 0.23 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 3 -226.75767591 -5.7D-06 0.00154 0.00059 0.00045 0.00105 75.6
+ ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28697 0.00154
+ 2 Stretch 2 3 1.28697 0.00154
+ 3 Stretch 3 4 1.40648 -0.00068
+ 4 Stretch 4 5 1.08216 0.00014
+ 5 Stretch 4 6 1.08216 0.00014
+ 6 Bend 1 3 2 119.59139 -0.00011
+ 7 Bend 1 3 4 120.20430 0.00006
+ 8 Bend 2 3 4 120.20430 0.00006
+ 9 Bend 3 4 5 121.20649 -0.00003
+ 10 Bend 3 4 6 121.20649 -0.00003
+ 11 Bend 5 4 6 117.58702 0.00006
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10053355 -1.35115163 1.720
+ 2 0.00000000 2.10053355 -1.35115163 1.720
+ 3 0.00000000 0.00000000 -0.13113533 2.000
+ 4 0.00000000 0.00000000 2.52954003 2.000
+ 5 0.00000000 -1.74828369 3.58983302 1.300
+ 6 0.00000000 1.74828369 3.58983302 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.368 angstrom**2
+ molecular volume = 68.579 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 75.7s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 75.7s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.440501937240
+ -elcefc- energy = -13.267758004333
+ -efcefc- energy = 0.417090415835
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410165651258
+ -allefc- energy = -0.827256067093 -0.834180831671
+ -ecos - energy = 12.857592353075
+ Alternative 2
+ -atmefc- energy = 12.440501937240
+ -elcefc- energy = -13.267758004333
+ -solnrg- energy = -0.413628033547
+ -allefc- energy = -0.827256067093
+ -ecos - energy = 12.854129970786
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576744391 7.60D-03 1.83D-03 76.6
+ Alternative 1
+ -atmefc- energy = 12.439660086171
+ -elcefc- energy = -13.266774091415
+ -efcefc- energy = 0.417021455704
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410092549540
+ -allefc- energy = -0.827114005244 -0.834042911408
+ -ecos - energy = 12.856681541875
+ Alternative 2
+ -atmefc- energy = 12.439660086171
+ -elcefc- energy = -13.266774091415
+ -solnrg- energy = -0.413557002622
+ -allefc- energy = -0.827114005244
+ -ecos - energy = 12.853217088793
+ 2 -226.7576825930 3.68D-04 2.17D-04 77.9
+ Alternative 1
+ -atmefc- energy = 12.439491774887
+ -elcefc- energy = -13.266574916342
+ -efcefc- energy = 0.417006402425
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410076739030
+ -allefc- energy = -0.827083141455 -0.834012804850
+ -ecos - energy = 12.856498177312
+ Alternative 2
+ -atmefc- energy = 12.439491774887
+ -elcefc- energy = -13.266574916342
+ -solnrg- energy = -0.413541570727
+ -allefc- energy = -0.827083141455
+ -ecos - energy = 12.853033345615
+ 3 -226.7576830975 8.41D-05 4.65D-05 79.1
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576830975
+ (electrostatic) solvation energy = 226.7576830975 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757683097522
+ One-electron energy = -548.480928842317
+ Two-electron energy = 203.971569628406
+ Nuclear repulsion energy = 104.898642770775
+ COSMO energy = 12.853033345615
+
+ Time for solution = 3.5s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4031
+ 2 -20.4030
+ 3 -11.2421
+ 4 -11.0887
+ 5 -1.2741
+ 6 -1.1630
+ 7 -0.8620
+ 8 -0.6244
+ 9 -0.5340
+ 10 -0.5317
+ 11 -0.4852
+ 12 -0.4546
+ 13 -0.3394
+ 14 -0.3333
+ 15 -0.3196
+ 16 -0.2109
+ 17 0.3371
+ 18 0.3566
+ 19 0.3820
+ 20 0.5410
+ 21 0.5503
+ 22 0.6106
+ 23 0.8541
+ 24 0.9253
+ 25 0.9379
+ 26 0.9391
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274087D+00 Symmetry=a1
+ MO Center= -2.2D-19, -5.5D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296745 1 O s 20 0.296745 2 O s
+ 2 0.284441 1 O s 16 0.284441 2 O s
+ 30 0.239384 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.162976D+00 Symmetry=b2
+ MO Center= -1.1D-24, 1.0D-16, -5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366379 1 O s 20 -0.366379 2 O s
+ 2 0.326376 1 O s 16 -0.326376 2 O s
+ 32 -0.225301 3 C py 1 -0.153434 1 O s
+ 15 0.153434 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.619867D-01 Symmetry=a1
+ MO Center= -8.0D-19, 1.0D-16, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323034 4 C s 48 0.317039 4 C s
+ 33 0.217451 3 C pz 43 -0.179423 4 C s
+ 30 0.160518 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.244411D-01 Symmetry=a1
+ MO Center= -2.6D-32, -1.2D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271619 3 C s 47 -0.220242 4 C pz
+ 6 -0.211026 1 O s 20 -0.211026 2 O s
+ 4 0.201598 1 O py 18 -0.201598 2 O py
+ 48 -0.160932 4 C s 34 0.156730 3 C s
+ 8 0.153285 1 O py 22 -0.153285 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.339910D-01 Symmetry=a1
+ MO Center= 8.8D-20, -1.6D-16, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329979 3 C pz 4 -0.265511 1 O py
+ 18 0.265511 2 O py 47 -0.258128 4 C pz
+ 8 -0.196079 1 O py 22 0.196079 2 O py
+ 51 -0.152407 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.316550D-01 Symmetry=b2
+ MO Center= -3.0D-24, 1.5D-18, 5.8D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.285497 3 C py 46 0.235392 4 C py
+ 5 -0.226733 1 O pz 19 0.226733 2 O pz
+ 9 -0.174801 1 O pz 23 0.174801 2 O pz
+ 4 -0.171908 1 O py 18 -0.171908 2 O py
+ 50 0.153080 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.852318D-01 Symmetry=b1
+ MO Center= 7.0D-18, -9.9D-17, -3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324030 1 O px 17 0.324030 2 O px
+ 31 0.289687 3 C px 7 0.245508 1 O px
+ 21 0.245508 2 O px 35 0.174783 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.545716D-01 Symmetry=b2
+ MO Center= 2.3D-24, 4.1D-17, 8.2D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313569 4 C py 58 -0.245937 5 H s
+ 60 0.245937 6 H s 32 -0.216437 3 C py
+ 4 0.203743 1 O py 18 0.203743 2 O py
+ 57 -0.201437 5 H s 59 0.201437 6 H s
+ 8 0.161424 1 O py 22 0.161424 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.394466D-01 Symmetry=a1
+ MO Center= -9.0D-20, 4.7D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384729 1 O pz 19 0.384729 2 O pz
+ 9 0.338796 1 O pz 23 0.338796 2 O pz
+ 48 -0.273467 4 C s 47 0.231221 4 C pz
+ 33 -0.197720 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.332564D-01 Symmetry=a2
+ MO Center= -4.2D-24, -2.7D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428575 1 O px 17 -0.428575 2 O px
+ 7 0.391911 1 O px 21 -0.391911 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.195882D-01 Symmetry=b2
+ MO Center= 2.4D-24, -1.1D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315238 1 O py 5 -0.316002 1 O pz
+ 18 0.315238 2 O py 19 0.316002 2 O pz
+ 8 0.285396 1 O py 22 0.285396 2 O py
+ 9 -0.260467 1 O pz 23 0.260467 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.108506D-01 Symmetry=b1
+ MO Center= -2.9D-18, -1.5D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555327 4 C px 45 0.442100 4 C px
+ 3 -0.189286 1 O px 7 -0.188751 1 O px
+ 17 -0.189286 2 O px 21 -0.188751 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.370829D-01 Symmetry=a1
+ MO Center= 1.3D-20, -5.2D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.965880 4 C s 58 -1.561609 5 H s
+ 60 -1.561609 6 H s 51 0.957457 4 C pz
+ 37 0.243321 3 C pz 47 0.190869 4 C pz
+ 6 0.168767 1 O s 20 0.168767 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.566252D-01 Symmetry=b1
+ MO Center= -2.7D-18, 2.9D-19, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913597 3 C px 49 -0.590398 4 C px
+ 31 0.496965 3 C px 7 -0.407544 1 O px
+ 21 -0.407544 2 O px 3 -0.233958 1 O px
+ 17 -0.233958 2 O px 45 -0.165763 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.819904D-01 Symmetry=b2
+ MO Center= -1.1D-24, -1.7D-15, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896734 4 C py 58 1.904047 5 H s
+ 60 -1.904047 6 H s 36 -0.548249 3 C py
+ 46 0.328517 4 C py 6 -0.217507 1 O s
+ 20 0.217507 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409662D-01 Symmetry=a1
+ MO Center= 2.0D-19, -7.1D-17, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.505057 3 C s 51 2.307733 4 C pz
+ 48 -1.947138 4 C s 6 -0.905306 1 O s
+ 20 -0.905306 2 O s 37 0.808521 3 C pz
+ 8 -0.523505 1 O py 22 0.523505 2 O py
+ 9 -0.349165 1 O pz 23 -0.349165 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.503477D-01 Symmetry=a1
+ MO Center= -1.2D-18, -1.9D-16, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.045475 3 C pz 48 -2.550340 4 C s
+ 51 1.832158 4 C pz 6 1.340819 1 O s
+ 20 1.340819 2 O s 8 0.834747 1 O py
+ 22 -0.834747 2 O py 33 0.284610 3 C pz
+ 30 0.241964 3 C s 44 0.193373 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.106125D-01 Symmetry=b2
+ MO Center= 2.4D-26, 7.2D-17, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.294094 3 C py 6 1.877866 1 O s
+ 20 -1.877866 2 O s 50 -1.341829 4 C py
+ 58 -0.813608 5 H s 60 0.813608 6 H s
+ 9 0.712636 1 O pz 23 -0.712636 2 O pz
+ 8 0.547265 1 O py 22 0.547265 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.540822D-01 Symmetry=b1
+ MO Center= -8.6D-18, 6.4D-18, 4.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.918044 3 C px 31 -0.761233 3 C px
+ 45 -0.719010 4 C px 49 0.456712 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.252529D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -7.1D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.431156 3 C pz 48 -1.399295 4 C s
+ 30 0.822104 3 C s 33 -0.536839 3 C pz
+ 34 -0.473427 3 C s 6 0.448661 1 O s
+ 20 0.448661 2 O s 47 0.388039 4 C pz
+ 51 -0.355287 4 C pz 57 0.279304 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.378981D-01 Symmetry=a1
+ MO Center= 2.2D-18, -6.0D-17, 8.9D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.597982 3 C pz 34 0.896084 3 C s
+ 51 0.809798 4 C pz 44 -0.682697 4 C s
+ 33 -0.675659 3 C pz 30 -0.502671 3 C s
+ 57 -0.455029 5 H s 59 -0.455029 6 H s
+ 6 0.260493 1 O s 20 0.260493 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.390943D-01 Symmetry=b1
+ MO Center= -6.4D-20, -1.5D-18, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.209179 3 C px 49 -1.176590 4 C px
+ 45 0.851949 4 C px 31 -0.712492 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12423646
+
+ moments of inertia (a.u.)
+ ------------------
+ 307.778002680128 0.000000000000 0.000000000000
+ 0.000000000000 160.470375422553 0.000000000000
+ 0.000000000000 0.000000000000 147.307627257575
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.607251 0.000000 -0.048332
+
+ 2 2 0 0 -21.019309 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.481971 0.000000 76.708851
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.261176 0.000000 93.478190
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 1.00 grad=-1.2D-05 hess= 4.5D-06 energy= -226.757683 mode=downhill
+ new step= 1.29 predicted energy= -226.757683
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 4
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11135195 -0.71489356
+ 2 o 8.0000 0.00000000 1.11135195 -0.71489356
+ 3 c 6.0000 0.00000000 0.00000000 -0.06982688
+ 4 c 6.0000 0.00000000 0.00000000 1.33857385
+ 5 h 1.0000 0.00000000 -0.92502777 1.89976993
+ 6 h 1.0000 0.00000000 0.92502777 1.89976993
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.9125958605
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0496529459
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10015066 -1.35095293 1.720
+ 2 0.00000000 2.10015066 -1.35095293 1.720
+ 3 0.00000000 0.00000000 -0.13195367 2.000
+ 4 0.00000000 0.00000000 2.52953779 2.000
+ 5 0.00000000 -1.74804902 3.59004461 1.300
+ 6 0.00000000 1.74804902 3.59004461 1.300
+ number of -cosmo- surface points = 2295
+ molecular surface = 88.263 angstrom**2
+ molecular volume = 68.509 angstrom**3
+ G(cav/disp) = 1.301 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 79.5s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 79.5s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.439132694079
+ -elcefc- energy = -13.266186196627
+ -efcefc- energy = 0.416997382446
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410056120101
+ -allefc- energy = -0.827053502548 -0.833994764893
+ -ecos - energy = 12.856130076525
+ Alternative 2
+ -atmefc- energy = 12.439132694079
+ -elcefc- energy = -13.266186196627
+ -solnrg- energy = -0.413526751274
+ -allefc- energy = -0.827053502548
+ -ecos - energy = 12.852659445353
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576699494 2.24D-03 5.47D-04 80.4
+ Alternative 1
+ -atmefc- energy = 12.438802279457
+ -elcefc- energy = -13.265801601782
+ -efcefc- energy = 0.416971079243
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410028243082
+ -allefc- energy = -0.826999322325 -0.833942158486
+ -ecos - energy = 12.855773358700
+ Alternative 2
+ -atmefc- energy = 12.438802279457
+ -elcefc- energy = -13.265801601782
+ -solnrg- energy = -0.413499661163
+ -allefc- energy = -0.826999322325
+ -ecos - energy = 12.852301940620
+ 2 -226.7576714362 1.36D-04 7.88D-05 81.8
+ Alternative 1
+ -atmefc- energy = 12.438739026710
+ -elcefc- energy = -13.265726898256
+ -efcefc- energy = 0.416965498781
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410022372765
+ -allefc- energy = -0.826987871546 -0.833930997563
+ -ecos - energy = 12.855704525491
+ Alternative 2
+ -atmefc- energy = 12.438739026710
+ -elcefc- energy = -13.265726898256
+ -solnrg- energy = -0.413493935773
+ -allefc- energy = -0.826987871546
+ -ecos - energy = 12.852232962483
+ 3 -226.7576716215 3.14D-05 1.87D-05 82.9
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576716215
+ (electrostatic) solvation energy = 226.7576716215 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757671621474
+ One-electron energy = -548.506157206960
+ Two-electron energy = 203.983656762487
+ Nuclear repulsion energy = 104.912595860515
+ COSMO energy = 12.852232962483
+
+ Time for solution = 3.5s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4031
+ 2 -20.4030
+ 3 -11.2421
+ 4 -11.0886
+ 5 -1.2744
+ 6 -1.1632
+ 7 -0.8618
+ 8 -0.6244
+ 9 -0.5341
+ 10 -0.5317
+ 11 -0.4854
+ 12 -0.4546
+ 13 -0.3394
+ 14 -0.3333
+ 15 -0.3197
+ 16 -0.2107
+ 17 0.3371
+ 18 0.3568
+ 19 0.3821
+ 20 0.5410
+ 21 0.5503
+ 22 0.6107
+ 23 0.8541
+ 24 0.9255
+ 25 0.9379
+ 26 0.9390
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274370D+00 Symmetry=a1
+ MO Center= -2.6D-19, -8.9D-17, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296645 1 O s 20 0.296645 2 O s
+ 2 0.284440 1 O s 16 0.284440 2 O s
+ 30 0.239472 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.163221D+00 Symmetry=b2
+ MO Center= 1.9D-25, 6.5D-17, -5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366271 1 O s 20 -0.366271 2 O s
+ 2 0.326352 1 O s 16 -0.326352 2 O s
+ 32 -0.225522 3 C py 1 -0.153427 1 O s
+ 15 0.153427 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.617814D-01 Symmetry=a1
+ MO Center= -8.2D-19, 7.6D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323031 4 C s 48 0.317082 4 C s
+ 33 0.217369 3 C pz 43 -0.179424 4 C s
+ 30 0.160384 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.244477D-01 Symmetry=a1
+ MO Center= -1.8D-19, -1.9D-18, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271609 3 C s 47 -0.219925 4 C pz
+ 6 -0.211189 1 O s 20 -0.211189 2 O s
+ 4 0.201884 1 O py 18 -0.201884 2 O py
+ 48 -0.160747 4 C s 34 0.156515 3 C s
+ 8 0.153479 1 O py 22 -0.153479 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.340785D-01 Symmetry=a1
+ MO Center= 2.6D-20, -1.5D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329891 3 C pz 4 -0.265349 1 O py
+ 18 0.265349 2 O py 47 -0.258121 4 C pz
+ 8 -0.195905 1 O py 22 0.195905 2 O py
+ 51 -0.152339 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.316858D-01 Symmetry=b2
+ MO Center= -5.4D-24, 4.6D-18, 5.4D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.285888 3 C py 46 0.234709 4 C py
+ 5 -0.227000 1 O pz 19 0.227000 2 O pz
+ 9 -0.174998 1 O pz 23 0.174998 2 O pz
+ 4 -0.172396 1 O py 18 -0.172396 2 O py
+ 50 0.152804 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.853754D-01 Symmetry=b1
+ MO Center= 7.1D-18, -6.9D-17, -4.0D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324091 1 O px 17 0.324091 2 O px
+ 31 0.289747 3 C px 7 0.245509 1 O px
+ 21 0.245509 2 O px 35 0.174684 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.546318D-01 Symmetry=b2
+ MO Center= 3.0D-24, 9.3D-18, 8.2D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313993 4 C py 58 -0.246197 5 H s
+ 60 0.246197 6 H s 32 -0.215897 3 C py
+ 4 0.203542 1 O py 18 0.203542 2 O py
+ 57 -0.201664 5 H s 59 0.201664 6 H s
+ 8 0.161238 1 O py 22 0.161238 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.393868D-01 Symmetry=a1
+ MO Center= 9.1D-22, 1.4D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384661 1 O pz 19 0.384661 2 O pz
+ 9 0.338728 1 O pz 23 0.338728 2 O pz
+ 48 -0.273616 4 C s 47 0.231485 4 C pz
+ 33 -0.197843 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.333097D-01 Symmetry=a2
+ MO Center= -4.3D-24, -1.3D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428588 1 O px 17 -0.428588 2 O px
+ 7 0.391893 1 O px 21 -0.391893 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.196675D-01 Symmetry=b2
+ MO Center= 6.5D-25, -2.9D-16, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315102 1 O py 5 -0.316124 1 O pz
+ 18 0.315102 2 O py 19 0.316124 2 O pz
+ 8 0.285236 1 O py 22 0.285236 2 O py
+ 9 -0.260581 1 O pz 23 0.260581 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.107318D-01 Symmetry=b1
+ MO Center= -2.9D-18, 2.8D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555618 4 C px 45 0.442183 4 C px
+ 3 -0.189072 1 O px 7 -0.188543 1 O px
+ 17 -0.189072 2 O px 21 -0.188543 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.371235D-01 Symmetry=a1
+ MO Center= 7.4D-21, -4.6D-18, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.966451 4 C s 58 -1.561830 5 H s
+ 60 -1.561830 6 H s 51 0.957586 4 C pz
+ 37 0.243428 3 C pz 47 0.190824 4 C pz
+ 6 0.169047 1 O s 20 0.169047 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.567634D-01 Symmetry=b1
+ MO Center= -2.6D-18, -6.3D-17, 9.8D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913805 3 C px 49 -0.589917 4 C px
+ 31 0.496996 3 C px 7 -0.407890 1 O px
+ 21 -0.407890 2 O px 3 -0.234094 1 O px
+ 17 -0.234094 2 O px 45 -0.165595 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.820828D-01 Symmetry=b2
+ MO Center= 2.5D-27, -9.1D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896864 4 C py 58 1.904280 5 H s
+ 60 -1.904280 6 H s 36 -0.548815 3 C py
+ 46 0.328551 4 C py 6 -0.217994 1 O s
+ 20 0.217994 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409885D-01 Symmetry=a1
+ MO Center= 3.8D-20, -9.2D-18, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.504911 3 C s 51 2.306453 4 C pz
+ 48 -1.943829 4 C s 6 -0.906810 1 O s
+ 20 -0.906810 2 O s 37 0.806607 3 C pz
+ 8 -0.524042 1 O py 22 0.524042 2 O py
+ 9 -0.349077 1 O pz 23 -0.349077 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.503110D-01 Symmetry=a1
+ MO Center= -2.2D-18, 3.5D-16, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.045375 3 C pz 48 -2.548585 4 C s
+ 51 1.831580 4 C pz 6 1.341307 1 O s
+ 20 1.341307 2 O s 8 0.834684 1 O py
+ 22 -0.834684 2 O py 33 0.284572 3 C pz
+ 30 0.241822 3 C s 44 0.193221 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.107384D-01 Symmetry=b2
+ MO Center= 1.7D-26, 2.0D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.296246 3 C py 6 1.879935 1 O s
+ 20 -1.879935 2 O s 50 -1.340721 4 C py
+ 58 -0.812840 5 H s 60 0.812840 6 H s
+ 9 0.712718 1 O pz 23 -0.712718 2 O pz
+ 8 0.547447 1 O py 22 0.547447 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.541354D-01 Symmetry=b1
+ MO Center= -1.1D-17, 8.0D-18, 4.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.919516 3 C px 31 -0.762108 3 C px
+ 45 -0.718029 4 C px 49 0.455296 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.255486D-01 Symmetry=a1
+ MO Center= 1.1D-16, -2.0D-14, -6.6D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.426102 3 C pz 48 -1.400229 4 C s
+ 30 0.822256 3 C s 33 -0.534504 3 C pz
+ 34 -0.473016 3 C s 6 0.446858 1 O s
+ 20 0.446858 2 O s 47 0.389574 4 C pz
+ 51 -0.358475 4 C pz 57 0.280733 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.378581D-01 Symmetry=a1
+ MO Center= 1.8D-18, -7.1D-17, 8.8D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.599078 3 C pz 34 0.895084 3 C s
+ 51 0.811223 4 C pz 33 -0.678788 3 C pz
+ 44 -0.679971 4 C s 30 -0.498501 3 C s
+ 57 -0.454436 5 H s 59 -0.454436 6 H s
+ 6 0.260413 1 O s 20 0.260413 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.390459D-01 Symmetry=b1
+ MO Center= -3.1D-19, 5.3D-19, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.207928 3 C px 49 -1.176977 4 C px
+ 45 0.852835 4 C px 31 -0.711390 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12428928
+
+ moments of inertia (a.u.)
+ ------------------
+ 307.712468491223 0.000000000000 0.000000000000
+ 0.000000000000 160.457947717516 0.000000000000
+ 0.000000000000 0.000000000000 147.254520773706
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.603122 0.000000 -0.049653
+
+ 2 2 0 0 -21.019984 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.477359 0.000000 76.681475
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.266897 0.000000 93.473861
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.100151 -1.350953 0.000000 0.000258 0.000567
+ 2 o 0.000000 2.100151 -1.350953 0.000000 -0.000258 0.000567
+ 3 c 0.000000 0.000000 -0.131954 0.000000 0.000000 -0.001375
+ 4 c 0.000000 0.000000 2.529538 0.000000 0.000000 0.000260
+ 5 h 0.000000 -1.748049 3.590045 0.000000 0.000090 -0.000009
+ 6 h 0.000000 1.748049 3.590045 0.000000 -0.000090 -0.000009
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.11 | 0.24 |
+ ----------------------------------------
+ | WALL | 0.11 | 0.24 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 4 -226.75767162 4.3D-06 0.00051 0.00022 0.00117 0.00363 83.6
+ ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28500 -0.00051
+ 2 Stretch 2 3 1.28500 -0.00051
+ 3 Stretch 3 4 1.40840 0.00024
+ 4 Stretch 4 5 1.08195 -0.00008
+ 5 Stretch 4 6 1.08195 -0.00008
+ 6 Bend 1 3 2 119.73531 0.00031
+ 7 Bend 1 3 4 120.13235 -0.00015
+ 8 Bend 2 3 4 120.13235 -0.00015
+ 9 Bend 3 4 5 121.24436 0.00001
+ 10 Bend 3 4 6 121.24436 0.00001
+ 11 Bend 5 4 6 117.51128 -0.00003
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ Restricting overall step due to uphill motion. alpha= 0.50
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.10000377 -1.35143314 1.720
+ 2 0.00000000 2.10000377 -1.35143314 1.720
+ 3 0.00000000 0.00000000 -0.13126280 2.000
+ 4 0.00000000 0.00000000 2.52971855 2.000
+ 5 0.00000000 -1.74822766 3.59008900 1.300
+ 6 0.00000000 1.74822766 3.59008900 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.368 angstrom**2
+ molecular volume = 68.579 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 83.7s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 83.7s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.439314544587
+ -elcefc- energy = -13.266346472458
+ -efcefc- energy = 0.416981802450
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410050125421
+ -allefc- energy = -0.827031927871 -0.833963604900
+ -ecos - energy = 12.856296347037
+ Alternative 2
+ -atmefc- energy = 12.439314544587
+ -elcefc- energy = -13.266346472458
+ -solnrg- energy = -0.413515963935
+ -allefc- energy = -0.827031927871
+ -ecos - energy = 12.852830508523
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576838649 1.88D-03 4.78D-04 84.7
+ Alternative 1
+ -atmefc- energy = 12.439517402803
+ -elcefc- energy = -13.266581382928
+ -efcefc- energy = 0.416997289572
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410066690553
+ -allefc- energy = -0.827063980125 -0.833994579145
+ -ecos - energy = 12.856514692375
+ Alternative 2
+ -atmefc- energy = 12.439517402803
+ -elcefc- energy = -13.266581382928
+ -solnrg- energy = -0.413531990063
+ -allefc- energy = -0.827063980125
+ -ecos - energy = 12.853049392866
+ 2 -226.7576835347 7.25D-05 4.38D-05 86.0
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576835347
+ (electrostatic) solvation energy = 226.7576835347 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757683534674
+ One-electron energy = -548.494668937576
+ Two-electron energy = 203.978114162302
+ Nuclear repulsion energy = 104.905821847735
+ COSMO energy = 12.853049392866
+
+ Time for solution = 2.4s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4031
+ 2 -20.4030
+ 3 -11.2421
+ 4 -11.0887
+ 5 -1.2742
+ 6 -1.1630
+ 7 -0.8619
+ 8 -0.6244
+ 9 -0.5341
+ 10 -0.5317
+ 11 -0.4853
+ 12 -0.4546
+ 13 -0.3395
+ 14 -0.3333
+ 15 -0.3196
+ 16 -0.2108
+ 17 0.3371
+ 18 0.3567
+ 19 0.3820
+ 20 0.5410
+ 21 0.5504
+ 22 0.6106
+ 23 0.8541
+ 24 0.9254
+ 25 0.9379
+ 26 0.9391
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274240D+00 Symmetry=a1
+ MO Center= -2.0D-21, -1.1D-16, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296690 1 O s 20 0.296690 2 O s
+ 2 0.284440 1 O s 16 0.284440 2 O s
+ 30 0.239416 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.163045D+00 Symmetry=b2
+ MO Center= 2.6D-25, 1.7D-16, -5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366338 1 O s 20 -0.366338 2 O s
+ 2 0.326373 1 O s 16 -0.326373 2 O s
+ 32 -0.225383 3 C py 1 -0.153434 1 O s
+ 15 0.153434 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.619353D-01 Symmetry=a1
+ MO Center= -8.0D-19, 7.0D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323030 4 C s 48 0.317065 4 C s
+ 33 0.217435 3 C pz 43 -0.179423 4 C s
+ 30 0.160493 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.244449D-01 Symmetry=a1
+ MO Center= 9.6D-34, 8.7D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271611 3 C s 47 -0.220114 4 C pz
+ 6 -0.211066 1 O s 20 -0.211066 2 O s
+ 4 0.201679 1 O py 18 -0.201679 2 O py
+ 48 -0.160901 4 C s 34 0.156612 3 C s
+ 8 0.153343 1 O py 22 -0.153343 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.340511D-01 Symmetry=a1
+ MO Center= -6.6D-21, 6.3D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329933 3 C pz 4 -0.265490 1 O py
+ 18 0.265490 2 O py 47 -0.258126 4 C pz
+ 8 -0.196043 1 O py 22 0.196043 2 O py
+ 51 -0.152433 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.316659D-01 Symmetry=b2
+ MO Center= -3.1D-24, -4.3D-17, 5.7D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.285644 3 C py 46 0.235160 4 C py
+ 5 -0.226859 1 O pz 19 0.226859 2 O pz
+ 9 -0.174881 1 O pz 23 0.174881 2 O pz
+ 4 -0.172016 1 O py 18 -0.172016 2 O py
+ 50 0.152979 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.853071D-01 Symmetry=b1
+ MO Center= 7.1D-18, -3.0D-17, -3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324049 1 O px 17 0.324049 2 O px
+ 31 0.289719 3 C px 7 0.245502 1 O px
+ 21 0.245502 2 O px 35 0.174743 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.545915D-01 Symmetry=b2
+ MO Center= -2.3D-33, -3.7D-17, 8.2D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313720 4 C py 58 -0.246042 5 H s
+ 60 0.246042 6 H s 32 -0.216251 3 C py
+ 4 0.203601 1 O py 18 0.203601 2 O py
+ 57 -0.201522 5 H s 59 0.201522 6 H s
+ 8 0.161294 1 O py 22 0.161294 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.394726D-01 Symmetry=a1
+ MO Center= -9.1D-20, 3.9D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384677 1 O pz 19 0.384677 2 O pz
+ 9 0.338748 1 O pz 23 0.338748 2 O pz
+ 48 -0.273483 4 C s 47 0.231306 4 C pz
+ 33 -0.197748 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.332592D-01 Symmetry=a2
+ MO Center= -3.1D-24, -2.0D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428585 1 O px 17 -0.428585 2 O px
+ 7 0.391915 1 O px 21 -0.391915 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.195824D-01 Symmetry=b2
+ MO Center= -9.1D-25, -3.2D-17, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315337 1 O py 5 -0.315942 1 O pz
+ 18 0.315337 2 O py 19 0.315942 2 O pz
+ 8 0.285478 1 O py 22 0.285478 2 O py
+ 9 -0.260398 1 O pz 23 0.260398 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.108312D-01 Symmetry=b1
+ MO Center= -2.8D-18, -1.2D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555459 4 C px 45 0.442147 4 C px
+ 3 -0.189174 1 O px 7 -0.188637 1 O px
+ 17 -0.189174 2 O px 21 -0.188637 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.370848D-01 Symmetry=a1
+ MO Center= 3.7D-20, -4.1D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.965957 4 C s 58 -1.561642 5 H s
+ 60 -1.561642 6 H s 51 0.957507 4 C pz
+ 37 0.243439 3 C pz 47 0.190828 4 C pz
+ 6 0.168875 1 O s 20 0.168875 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.566881D-01 Symmetry=b1
+ MO Center= -2.6D-18, 8.5D-18, 9.8D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913711 3 C px 49 -0.590196 4 C px
+ 31 0.496987 3 C px 7 -0.407715 1 O px
+ 21 -0.407715 2 O px 3 -0.234016 1 O px
+ 17 -0.234016 2 O px 45 -0.165698 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.820081D-01 Symmetry=b2
+ MO Center= 2.3D-30, -6.0D-16, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896602 4 C py 58 1.903992 5 H s
+ 60 -1.903992 6 H s 36 -0.548093 3 C py
+ 46 0.328517 4 C py 6 -0.217500 1 O s
+ 20 0.217500 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409667D-01 Symmetry=a1
+ MO Center= -3.1D-19, -2.2D-16, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.504914 3 C s 51 2.307291 4 C pz
+ 48 -1.945758 4 C s 6 -0.905952 1 O s
+ 20 -0.905952 2 O s 37 0.807397 3 C pz
+ 8 -0.523526 1 O py 22 0.523526 2 O py
+ 9 -0.349319 1 O pz 23 -0.349319 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.503613D-01 Symmetry=a1
+ MO Center= 2.2D-19, 4.6D-16, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.046982 3 C pz 48 -2.550396 4 C s
+ 51 1.832229 4 C pz 6 1.342176 1 O s
+ 20 1.342176 2 O s 8 0.835100 1 O py
+ 22 -0.835100 2 O py 33 0.284539 3 C pz
+ 30 0.242102 3 C s 44 0.193424 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.105876D-01 Symmetry=b2
+ MO Center= -1.4D-24, 1.3D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.293778 3 C py 6 1.877926 1 O s
+ 20 -1.877926 2 O s 50 -1.341340 4 C py
+ 58 -0.813459 5 H s 60 0.813459 6 H s
+ 9 0.712756 1 O pz 23 -0.712756 2 O pz
+ 8 0.546878 1 O py 22 0.546878 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.540812D-01 Symmetry=b1
+ MO Center= 1.4D-19, 2.8D-18, 4.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.918588 3 C px 31 -0.761550 3 C px
+ 45 -0.718656 4 C px 49 0.456185 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.254224D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -6.5D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.426248 3 C pz 48 -1.400288 4 C s
+ 30 0.823054 3 C s 33 -0.534072 3 C pz
+ 34 -0.475043 3 C s 6 0.447695 1 O s
+ 20 0.447695 2 O s 47 0.389441 4 C pz
+ 51 -0.358384 4 C pz 57 0.280933 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.378844D-01 Symmetry=a1
+ MO Center= 2.0D-18, 5.1D-17, 8.8D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.602173 3 C pz 34 0.894300 3 C s
+ 51 0.809686 4 C pz 33 -0.678005 3 C pz
+ 44 -0.681356 4 C s 30 -0.499116 3 C s
+ 57 -0.454188 5 H s 59 -0.454188 6 H s
+ 6 0.261925 1 O s 20 0.261925 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.390716D-01 Symmetry=b1
+ MO Center= -7.6D-19, -1.0D-17, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.208762 3 C px 49 -1.176767 4 C px
+ 45 0.852263 4 C px 31 -0.712073 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12437225
+
+ moments of inertia (a.u.)
+ ------------------
+ 307.743741910344 0.000000000000 0.000000000000
+ 0.000000000000 160.507698324312 0.000000000000
+ 0.000000000000 0.000000000000 147.236043586032
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.606041 0.000000 -0.052018
+
+ 2 2 0 0 -21.019591 0.000000 0.000000
+ 2 1 1 0 0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.477468 0.000000 76.672853
+ 2 0 1 1 0.000000 0.000000 0.000000
+ 2 0 0 2 -28.265886 0.000000 93.499658
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ Line search:
+ step= 0.50 grad=-2.8D-06 hess=-4.2D-05 energy= -226.757684 mode=negative
+ new step= 1.00 predicted energy= -226.757716
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+ no constraints, skipping 0.
+
+ --------
+ Step 5
+ --------
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11119616 -0.71540182
+ 2 o 8.0000 0.00000000 1.11119616 -0.71540182
+ 3 c 6.0000 0.00000000 0.00000000 -0.06909567
+ 4 c 6.0000 0.00000000 0.00000000 1.33876517
+ 5 h 1.0000 0.00000000 -0.92521683 1.89981693
+ 6 h 1.0000 0.00000000 0.92521683 1.89981693
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.8990580036
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0543830267
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn
+ solvname_long: unknown
+ dielec: 78.4000
+
+ ---------------
+ -cosmo- solvent
+ ---------------
+ Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ SES surface, doi: 10.1002/jcc.540151009, ??
+ dielectric constant -eps- = 78.40
+ screen = (eps-1)/(eps+1/2) = 0.98099
+ surface charge correction = scale
+
+ solvent excluded surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+ 1 0.00000000 -2.09985625 -1.35191341 1.720
+ 2 0.00000000 2.09985625 -1.35191341 1.720
+ 3 0.00000000 0.00000000 -0.13057188 2.000
+ 4 0.00000000 0.00000000 2.52989934 2.000
+ 5 0.00000000 -1.74840629 3.59013342 1.300
+ 6 0.00000000 1.74840629 3.59013342 1.300
+ number of -cosmo- surface points = 2297
+ molecular surface = 88.368 angstrom**2
+ molecular volume = 68.579 angstrom**3
+ G(cav/disp) = 1.302 kcal/mol
+ -lineq- algorithm = 0
+ solvent radius (ang.) = 0.500
+ atomic radii =
+ --------------
+ 1 8.000 1.720
+ 2 8.000 1.720
+ 3 6.000 2.000
+ 4 6.000 2.000
+ 5 1.000 1.300
+ 6 1.000 1.300
+ ...... end of -cosmo- initialization ......
+
+
+ NWChem SCF Module
+ -----------------
+
+
+ GEPOL cavity
+
+
+
+ ao basis = "ao basis"
+ functions = 60
+ atoms = 6
+ closed shells = 16
+ open shells = 0
+ charge = -2.00
+ wavefunction = RHF
+ input vectors = ./cosmo_h2cco2_opt.movecs
+ output vectors = ./cosmo_h2cco2_opt.movecs
+ use symmetry = T
+ symmetry adapt = T
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+ Tag Description Shells Functions and Types
+ ---------------- ------------------------------ ------ ---------------------
+ o 6-31g* 6 14 3s2p1d
+ c 6-31g* 6 14 3s2p1d
+ h 6-31g* 2 2 2s
+
+
+ Symmetry analysis of basis
+ --------------------------
+
+ a1 26
+ a2 6
+ b1 10
+ b2 18
+
+
+ Forming initial guess at 86.3s
+
+
+ Loading old vectors from job with title :
+
+GEPOL cavity
+
+
+ Symmetry analysis of molecular orbitals - initial
+ -------------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+
+ Starting SCF solution at 86.4s
+
+
+
+ ----------------------------------------------
+ Quadratically convergent ROHF
+
+ Convergence threshold : 1.000E-04
+ Maximum no. of iterations : 30
+ Final Fock-matrix accuracy: 1.000E-08
+ ----------------------------------------------
+
+ COSMO solvation phase
+ Alternative 1
+ -atmefc- energy = 12.439510287399
+ -elcefc- energy = -13.266595567932
+ -efcefc- energy = 0.417008081333
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410077199200
+ -allefc- energy = -0.827085280533 -0.834016162665
+ -ecos - energy = 12.856518368732
+ Alternative 2
+ -atmefc- energy = 12.439510287399
+ -elcefc- energy = -13.266595567932
+ -solnrg- energy = -0.413542640266
+ -allefc- energy = -0.827085280533
+ -ecos - energy = 12.853052927666
+ Local filesystem for scratch_dir
+
+ Integral file = ./cosmo_h2cco2_opt.aoints.0
+ Record size in doubles = 65536 No. of integs per rec = 43688
+ Max. records in memory = 7 Max. records in file = 652795
+ No. of bits per label = 8 No. of bits per value = 64
+
+
+ #quartets = 4.512D+04 #integrals = 4.827D+05 #direct = 0.0% #cached =100.0%
+
+
+File balance: exchanges= 0 moved= 0 time= 0.0
+
+
+ iter energy gnorm gmax time
+ ----- ------------------- --------- --------- --------
+ 1 -226.7576836713 1.88D-03 4.86D-04 87.2
+ Alternative 1
+ -atmefc- energy = 12.439728760798
+ -elcefc- energy = -13.266851529935
+ -efcefc- energy = 0.417026234951
+ -lambda- energy = 0.000000000000
+ -solnrg- energy = -0.410096534186
+ -allefc- energy = -0.827122769137 -0.834052469902
+ -ecos - energy = 12.856754995749
+ Alternative 2
+ -atmefc- energy = 12.439728760798
+ -elcefc- energy = -13.266851529935
+ -solnrg- energy = -0.413561384568
+ -allefc- energy = -0.827122769137
+ -ecos - energy = 12.853290145367
+ 2 -226.7576832895 9.06D-05 5.34D-05 88.6
+
+ COSMO solvation results
+ -----------------------
+
+ gas phase energy = 0.0000000000
+ sol phase energy = -226.7576832895
+ (electrostatic) solvation energy = 226.7576832895 (******** kcal/mol)
+
+
+ Final RHF results
+ ------------------
+
+ Total SCF energy = -226.757683289522
+ One-electron energy = -548.482631493532
+ Two-electron energy = 203.972600055049
+ Nuclear repulsion energy = 104.899058003594
+ COSMO energy = 12.853290145367
+
+ Time for solution = 2.3s
+
+
+
+ Symmetry analysis of molecular orbitals - final
+ -----------------------------------------------
+
+ Numbering of irreducible representations:
+
+ 1 a1 2 a2 3 b1 4 b2
+
+ Orbital symmetries:
+
+ 1 b2 2 a1 3 a1 4 a1 5 a1
+ 6 b2 7 a1 8 a1 9 a1 10 b2
+ 11 b1 12 b2 13 a1 14 a2 15 b2
+ 16 b1 17 a1 18 b1 19 b2 20 a1
+ 21 a1 22 b2 23 b1 24 a1 25 a1
+ 26 b1
+
+ Final eigenvalues
+ -----------------
+
+ 1
+ 1 -20.4030
+ 2 -20.4029
+ 3 -11.2421
+ 4 -11.0887
+ 5 -1.2741
+ 6 -1.1628
+ 7 -0.8621
+ 8 -0.6244
+ 9 -0.5340
+ 10 -0.5316
+ 11 -0.4852
+ 12 -0.4545
+ 13 -0.3395
+ 14 -0.3332
+ 15 -0.3195
+ 16 -0.2109
+ 17 0.3370
+ 18 0.3566
+ 19 0.3819
+ 20 0.5410
+ 21 0.5504
+ 22 0.6105
+ 23 0.8541
+ 24 0.9253
+ 25 0.9379
+ 26 0.9391
+
+ ROHF Final Molecular Orbital Analysis
+ -------------------------------------
+
+ Vector 5 Occ=2.000000D+00 E=-1.274085D+00 Symmetry=a1
+ MO Center= -5.6D-21, 5.4D-18, -5.3D-01, r^2= 1.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.296733 1 O s 20 0.296733 2 O s
+ 2 0.284440 1 O s 16 0.284440 2 O s
+ 30 0.239361 3 C s
+
+ Vector 6 Occ=2.000000D+00 E=-1.162843D+00 Symmetry=b2
+ MO Center= 2.4D-25, 5.2D-17, -5.7D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 6 0.366411 1 O s 20 -0.366411 2 O s
+ 2 0.326394 1 O s 16 -0.326394 2 O s
+ 32 -0.225242 3 C py 1 -0.153442 1 O s
+ 15 0.153442 2 O s
+
+ Vector 7 Occ=2.000000D+00 E=-8.620767D-01 Symmetry=a1
+ MO Center= 3.7D-33, -2.3D-17, 9.3D-01, r^2= 1.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 44 0.323034 4 C s 48 0.317057 4 C s
+ 33 0.217494 3 C pz 43 -0.179424 4 C s
+ 30 0.160597 3 C s
+
+ Vector 8 Occ=2.000000D+00 E=-6.244282D-01 Symmetry=a1
+ MO Center= 9.4D-20, 1.9D-17, 2.3D-01, r^2= 3.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 30 0.271615 3 C s 47 -0.220327 4 C pz
+ 6 -0.210936 1 O s 20 -0.210936 2 O s
+ 4 0.201456 1 O py 18 -0.201456 2 O py
+ 48 -0.161045 4 C s 34 0.156708 3 C s
+ 8 0.153199 1 O py 22 -0.153199 2 O py
+
+ Vector 9 Occ=2.000000D+00 E=-5.340070D-01 Symmetry=a1
+ MO Center= -4.0D-20, 9.7D-17, 1.7D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 33 0.329983 3 C pz 4 -0.265642 1 O py
+ 18 0.265642 2 O py 47 -0.258125 4 C pz
+ 8 -0.196194 1 O py 22 0.196194 2 O py
+ 51 -0.152515 4 C pz
+
+ Vector 10 Occ=2.000000D+00 E=-5.316305D-01 Symmetry=b2
+ MO Center= -1.1D-24, -1.2D-16, 6.0D-02, r^2= 2.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 32 0.285375 3 C py 46 0.235645 4 C py
+ 5 -0.226700 1 O pz 19 0.226700 2 O pz
+ 9 -0.174756 1 O pz 23 0.174756 2 O pz
+ 4 -0.171617 1 O py 18 -0.171617 2 O py
+ 50 0.153176 4 C py
+
+ Vector 11 Occ=2.000000D+00 E=-4.852122D-01 Symmetry=b1
+ MO Center= 7.1D-18, -8.5D-18, -3.9D-01, r^2= 1.7D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.324008 1 O px 17 0.324008 2 O px
+ 31 0.289691 3 C px 7 0.245498 1 O px
+ 21 0.245498 2 O px 35 0.174792 3 C px
+
+ Vector 12 Occ=2.000000D+00 E=-4.545425D-01 Symmetry=b2
+ MO Center= 3.0D-25, 6.0D-19, 8.1D-01, r^2= 2.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 46 0.313424 4 C py 58 -0.245868 5 H s
+ 60 0.245868 6 H s 32 -0.216630 3 C py
+ 4 0.203670 1 O py 18 0.203670 2 O py
+ 57 -0.201367 5 H s 59 0.201367 6 H s
+ 8 0.161359 1 O py 22 0.161359 2 O py
+
+ Vector 13 Occ=2.000000D+00 E=-3.395392D-01 Symmetry=a1
+ MO Center= -1.0D-19, 2.4D-17, -3.8D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 5 0.384694 1 O pz 19 0.384694 2 O pz
+ 9 0.338774 1 O pz 23 0.338774 2 O pz
+ 48 -0.273340 4 C s 47 0.231119 4 C pz
+ 33 -0.197651 3 C pz
+
+ Vector 14 Occ=2.000000D+00 E=-3.331844D-01 Symmetry=a2
+ MO Center= -2.5D-24, -1.9D-16, -7.0D-01, r^2= 1.9D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 3 0.428584 1 O px 17 -0.428584 2 O px
+ 7 0.391937 1 O px 21 -0.391937 2 O px
+
+ Vector 15 Occ=2.000000D+00 E=-3.194748D-01 Symmetry=b2
+ MO Center= -6.1D-29, -8.4D-17, -5.9D-01, r^2= 2.1D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 4 0.315573 1 O py 5 -0.315759 1 O pz
+ 18 0.315573 2 O py 19 0.315759 2 O pz
+ 8 0.285724 1 O py 22 0.285724 2 O py
+ 9 -0.260222 1 O pz 23 0.260222 2 O pz
+
+ Vector 16 Occ=2.000000D+00 E=-2.109191D-01 Symmetry=b1
+ MO Center= -2.8D-18, -1.2D-17, 9.4D-01, r^2= 2.0D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 49 0.555287 4 C px 45 0.442107 4 C px
+ 3 -0.189284 1 O px 7 -0.188741 1 O px
+ 17 -0.189284 2 O px 21 -0.188741 2 O px
+
+ Vector 17 Occ=0.000000D+00 E= 3.370456D-01 Symmetry=a1
+ MO Center= 1.3D-20, 5.4D-17, 1.9D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 48 1.965469 4 C s 58 -1.561459 5 H s
+ 60 -1.561459 6 H s 51 0.957430 4 C pz
+ 37 0.243441 3 C pz 47 0.190837 4 C pz
+ 6 0.168689 1 O s 20 0.168689 2 O s
+
+ Vector 18 Occ=0.000000D+00 E= 3.566319D-01 Symmetry=b1
+ MO Center= -2.6D-18, 7.4D-17, 9.9D-02, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.913624 3 C px 49 -0.590497 4 C px
+ 31 0.496975 3 C px 7 -0.407537 1 O px
+ 21 -0.407537 2 O px 3 -0.233930 1 O px
+ 17 -0.233930 2 O px 45 -0.165803 4 C px
+
+ Vector 19 Occ=0.000000D+00 E= 3.819350D-01 Symmetry=b2
+ MO Center= -1.8D-30, 4.1D-18, 2.0D+00, r^2= 3.3D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 50 1.896366 4 C py 58 1.903726 5 H s
+ 60 -1.903726 6 H s 36 -0.547435 3 C py
+ 46 0.328482 4 C py 6 -0.217043 1 O s
+ 20 0.217043 2 O s
+
+ Vector 20 Occ=0.000000D+00 E= 5.409561D-01 Symmetry=a1
+ MO Center= 2.0D-19, 1.4D-16, 9.1D-01, r^2= 3.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 34 4.504793 3 C s 51 2.309312 4 C pz
+ 48 -1.949307 4 C s 6 -0.904240 1 O s
+ 20 -0.904240 2 O s 37 0.810120 3 C pz
+ 8 -0.522479 1 O py 22 0.522479 2 O py
+ 9 -0.349623 1 O pz 23 -0.349623 2 O pz
+
+ Vector 21 Occ=0.000000D+00 E= 5.504227D-01 Symmetry=a1
+ MO Center= 1.8D-19, -1.3D-16, -3.6D-02, r^2= 3.8D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 3.048139 3 C pz 48 -2.550981 4 C s
+ 51 1.831431 4 C pz 6 1.343647 1 O s
+ 20 1.343647 2 O s 8 0.835865 1 O py
+ 22 -0.835865 2 O py 33 0.284420 3 C pz
+ 30 0.242368 3 C s 44 0.193657 4 C s
+
+ Vector 22 Occ=0.000000D+00 E= 6.104680D-01 Symmetry=b2
+ MO Center= -6.1D-28, -1.6D-15, 2.2D-01, r^2= 3.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 36 3.291200 3 C py 6 1.875864 1 O s
+ 20 -1.875864 2 O s 50 -1.341869 4 C py
+ 58 -0.814030 5 H s 60 0.814030 6 H s
+ 9 0.712789 1 O pz 23 -0.712789 2 O pz
+ 8 0.546310 1 O py 22 0.546310 2 O py
+
+ Vector 23 Occ=0.000000D+00 E= 8.540501D-01 Symmetry=b1
+ MO Center= 1.5D-19, -2.0D-18, 4.9D-01, r^2= 2.2D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 0.917519 3 C px 31 -0.760902 3 C px
+ 45 -0.719387 4 C px 49 0.457217 4 C px
+
+ Vector 24 Occ=0.000000D+00 E= 9.253106D-01 Symmetry=a1
+ MO Center= 1.1D-16, -1.9D-14, -6.4D-02, r^2= 2.6D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.425999 3 C pz 48 -1.400548 4 C s
+ 30 0.823958 3 C s 33 -0.533418 3 C pz
+ 34 -0.477159 3 C s 6 0.448439 1 O s
+ 20 0.448439 2 O s 47 0.389383 4 C pz
+ 51 -0.358491 4 C pz 57 0.281280 5 H s
+
+ Vector 25 Occ=0.000000D+00 E= 9.379224D-01 Symmetry=a1
+ MO Center= 2.1D-18, 5.0D-17, 8.8D-01, r^2= 2.4D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 37 1.605503 3 C pz 34 0.893168 3 C s
+ 51 0.807976 4 C pz 44 -0.682649 4 C s
+ 33 -0.677418 3 C pz 30 -0.499379 3 C s
+ 57 -0.453869 5 H s 59 -0.453869 6 H s
+ 6 0.263550 1 O s 20 0.263550 2 O s
+
+ Vector 26 Occ=0.000000D+00 E= 9.391089D-01 Symmetry=b1
+ MO Center= -1.1D-18, -9.6D-18, 8.2D-01, r^2= 2.5D+00
+ Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
+ ----- ------------ --------------- ----- ------------ ---------------
+ 35 1.209706 3 C px 49 -1.176497 4 C px
+ 45 0.851603 4 C px 31 -0.712852 3 C px
+
+
+ center of mass
+ --------------
+ x = 0.00000000 y = 0.00000000 z = -0.12445524
+
+ moments of inertia (a.u.)
+ ------------------
+ 307.774967114418 0.000000000000 0.000000000000
+ 0.000000000000 160.557483587358 0.000000000000
+ 0.000000000000 0.000000000000 147.217483527060
+
+ Mulliken analysis of the total density
+ --------------------------------------
+
+ Atom Charge Shell Charges
+ ----------- ------ -------------------------------------------------------
+ 1 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 2 O 8 8.99 2.00 0.87 2.87 0.99 2.25 0.02
+ 3 C 6 5.25 2.00 0.67 1.78 0.26 0.39 0.15
+ 4 C 6 6.84 2.00 0.61 2.03 0.63 1.54 0.03
+ 5 H 1 0.96 0.53 0.44
+ 6 H 1 0.96 0.53 0.44
+
+ Multipole analysis of the density wrt the origin
+ ------------------------------------------------
+
+ L x y z total open nuclear
+ - - - - ----- ---- -------
+ 0 0 0 0 -2.000000 0.000000 30.000000
+
+ 1 1 0 0 -0.000000 0.000000 0.000000
+ 1 0 1 0 0.000000 0.000000 0.000000
+ 1 0 0 1 0.609252 0.000000 -0.054383
+
+ 2 2 0 0 -21.019121 0.000000 0.000000
+ 2 1 1 0 -0.000000 0.000000 0.000000
+ 2 1 0 1 0.000000 0.000000 0.000000
+ 2 0 2 0 -28.477849 0.000000 76.664190
+ 2 0 1 1 -0.000000 0.000000 0.000000
+ 2 0 0 2 -28.264687 0.000000 93.525472
+
+
+ Parallel integral file used 13 records with 0 large values
+
+ NWChem Gradients Module
+ -----------------------
+
+
+ GEPOL cavity
+
+
+ wavefunction = RHF
+
+ Using symmetry
+
+
+ RHF ENERGY GRADIENTS
+
+ atom coordinates gradient
+ x y z x y z
+ 1 o 0.000000 -2.099856 -1.351913 0.000000 0.000063 0.000052
+ 2 o 0.000000 2.099856 -1.351913 0.000000 -0.000063 0.000052
+ 3 c 0.000000 0.000000 -0.130572 0.000000 0.000000 -0.000127
+ 4 c 0.000000 0.000000 2.529899 0.000000 0.000000 0.000012
+ 5 h 0.000000 -1.748406 3.590133 0.000000 -0.000006 0.000006
+ 6 h 0.000000 1.748406 3.590133 0.000000 0.000006 0.000006
+
+ ----------------------------------------
+ | Time | 1-e(secs) | 2-e(secs) |
+ ----------------------------------------
+ | CPU | 0.10 | 0.26 |
+ ----------------------------------------
+ | WALL | 0.10 | 0.26 |
+ ----------------------------------------
+ no constraints, skipping 0.
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 5 -226.75768329 -1.2D-05 0.00008 0.00003 0.00049 0.00138 89.3
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28548 -0.00008
+ 2 Stretch 2 3 1.28548 -0.00008
+ 3 Stretch 3 4 1.40786 0.00002
+ 4 Stretch 4 5 1.08204 0.00001
+ 5 Stretch 4 6 1.08204 0.00001
+ 6 Bend 1 3 2 119.63278 0.00001
+ 7 Bend 1 3 4 120.18361 -0.00001
+ 8 Bend 2 3 4 120.18361 -0.00001
+ 9 Bend 3 4 5 121.23263 0.00000
+ 10 Bend 3 4 6 121.23263 0.00000
+ 11 Bend 5 4 6 117.53473 -0.00000
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+ ----------------------
+ Optimization converged
+ ----------------------
+
+
+ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
+ ---- ---------------- -------- -------- -------- -------- -------- --------
+@ 5 -226.75768329 -1.2D-05 0.00008 0.00003 0.00049 0.00138 89.3
+ ok ok ok ok
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Gradient
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28548 -0.00008
+ 2 Stretch 2 3 1.28548 -0.00008
+ 3 Stretch 3 4 1.40786 0.00002
+ 4 Stretch 4 5 1.08204 0.00001
+ 5 Stretch 4 6 1.08204 0.00001
+ 6 Bend 1 3 2 119.63278 0.00001
+ 7 Bend 1 3 4 120.18361 -0.00001
+ 8 Bend 2 3 4 120.18361 -0.00001
+ 9 Bend 3 4 5 121.23263 0.00000
+ 10 Bend 3 4 6 121.23263 0.00000
+ 11 Bend 5 4 6 117.53473 -0.00000
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+
+
+ Geometry "geometry" -> "geometry"
+ ---------------------------------
+
+ Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
+
+ No. Tag Charge X Y Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+ 1 o 8.0000 0.00000000 -1.11119616 -0.71540182
+ 2 o 8.0000 0.00000000 1.11119616 -0.71540182
+ 3 c 6.0000 0.00000000 0.00000000 -0.06909567
+ 4 c 6.0000 0.00000000 0.00000000 1.33876517
+ 5 h 1.0000 0.00000000 -0.92521683 1.89981693
+ 6 h 1.0000 0.00000000 0.92521683 1.89981693
+
+ Atomic Mass
+ -----------
+
+ o 15.994910
+ c 12.000000
+ h 1.007825
+
+
+ Effective nuclear repulsion energy (a.u.) 104.8990580036
+
+ Nuclear Dipole moment (a.u.)
+ ----------------------------
+ X Y Z
+ ---------------- ---------------- ----------------
+ 0.0000000000 0.0000000000 -0.0543830267
+
+ Symmetry information
+ --------------------
+
+ Group name C2v
+ Group number 16
+ Group order 4
+ No. of unique centers 4
+
+ Symmetry unique atoms
+
+ 1 3 4 5
+
+
+ Final and change from initial internal coordinates
+ --------------------------------------------------
+
+
+
+ Z-matrix (autoz)
+ --------
+
+ Units are Angstrom for bonds and degrees for angles
+
+ Type Name I J K L M Value Change
+ ----------- -------- ----- ----- ----- ----- ----- ---------- ----------
+ 1 Stretch 1 3 1.28548 -0.06936
+ 2 Stretch 2 3 1.28548 -0.06936
+ 3 Stretch 3 4 1.40786 0.07907
+ 4 Stretch 4 5 1.08204 0.00943
+ 5 Stretch 4 6 1.08204 0.00943
+ 6 Bend 1 3 2 119.63278 8.25260
+ 7 Bend 1 3 4 120.18361 -4.12630
+ 8 Bend 2 3 4 120.18361 -4.12630
+ 9 Bend 3 4 5 121.23263 1.09010
+ 10 Bend 3 4 6 121.23263 1.09010
+ 11 Bend 5 4 6 117.53473 -2.18019
+ 12 Torsion 1 3 4 5 0.00000 0.00000
+ 13 Torsion 1 3 4 6 180.00000 0.00000
+ 14 Torsion 2 3 4 5 180.00000 0.00000
+ 15 Torsion 2 3 4 6 0.00000 0.00000
+
+ ==============================================================================
+ internuclear distances
+ ------------------------------------------------------------------------------
+ center one | center two | atomic units | angstroms
+ ------------------------------------------------------------------------------
+ 3 c | 1 o | 2.42921 | 1.28548
+ 3 c | 2 o | 2.42921 | 1.28548
+ 4 c | 3 c | 2.66047 | 1.40786
+ 5 h | 4 c | 2.04475 | 1.08204
+ 6 h | 4 c | 2.04475 | 1.08204
+ ------------------------------------------------------------------------------
+ number of included internuclear distances: 5
+ ==============================================================================
+
+
+
+ ==============================================================================
+ internuclear angles
+ ------------------------------------------------------------------------------
+ center 1 | center 2 | center 3 | degrees
+ ------------------------------------------------------------------------------
+ 1 o | 3 c | 2 o | 119.63
+ 1 o | 3 c | 4 c | 120.18
+ 2 o | 3 c | 4 c | 120.18
+ 3 c | 4 c | 5 h | 121.23
+ 3 c | 4 c | 6 h | 121.23
+ 5 h | 4 c | 6 h | 117.53
+ ------------------------------------------------------------------------------
+ number of included internuclear angles: 6
+ ==============================================================================
+
+
+
+
+ Task times cpu: 52.4s wall: 52.4s
+
+
+ NWChem Input Module
+ -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+ No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+ allocation statistics:
+ heap stack
+ ---- -----
+ current number of blocks 0 0
+ maximum number of blocks 25 33
+ current total bytes 0 0
+ maximum total bytes 3839952 43832872
+ maximum total K-bytes 3840 43833
+ maximum total M-bytes 4 44
+
+
+ CITATION
+ --------
+ Please cite the following reference when publishing
+ results obtained with NWChem:
+
+ E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+ V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+ J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+ J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+ C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+ K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+ J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+ V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+ B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+ S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+ A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+ D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+ J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+ A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+ R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+ D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+ V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+ A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+ D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+ A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+ and R. J. Harrison
+ "NWChem: Past, present, and future
+ J. Chem. Phys. 152, 184102 (2020)
+ doi:10.1063/5.0004997
+
+ AUTHORS
+ -------
+ E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
+ N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
+ T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
+ J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
+ K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma,
+ M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata,
+ M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+ T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
+ P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
+ M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
+ J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
+ A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
+ M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
+ J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
+ J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
+ M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
+ J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+ R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+ K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+ A. T. Wong, Z. Zhang.
+
+ Total times cpu: 89.3s wall: 89.3s
diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F
index 5fc04e05b7..53ba3d38cb 100644
--- a/src/ddscf/rohf_fock.F
+++ b/src/ddscf/rohf_fock.F
@@ -173,7 +173,8 @@ c
call ga_zero(g_dens)
call ga_copy(g_cdens,g_dens)
if (nopen.gt.0) call ga_add(1.d0,g_cdens,one,g_odens,g_dens)
- call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug,
+ call cosmo_charges_from_dmat(rtdb, basis, geom,
+ & ecosmo, 0d0, 0d0, odebug,
& 1, ! 1 = closed shell
& g_dens, ! input density
& cosmo_file) ! cosmo charges file name
diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F
index c9700372c8..eb6c64c78a 100644
--- a/src/ddscf/uhf.F
+++ b/src/ddscf/uhf.F
@@ -1152,7 +1152,8 @@ c check if we are doing dft (e.g. cphf case)
end do
call ga_copy(g_a_dens,g_dens(1)) ! alpha = 1
call ga_copy(g_b_dens,g_dens(2)) ! beta = 2
- call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug,
+ call cosmo_charges_from_dmat(rtdb, basis, geom,
+ & ecosmo, 0d0, energy, odebug,
& 2, ! 2 = open shell
& g_dens, ! input density
& cosmo_file) ! cosmo charges file name
diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index fa75cad589..4af6f7d7d9 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -23,14 +23,11 @@ include ../config/makelib.h
ifeq ($(_FC),pgf90)
FOPTIONS += -Mnorecursive
endif
- ifeq ($(FC),gfortran)
- ifdef USE_OPENMP
- FOPTIONS += -fno-recursive -fno-openmp
- endif
- endif
ifeq ($(_FC),gfortran)
ifdef USE_OPENMP
- FOPTIONS += -fno-recursive -fno-openmp
+ ifneq ($(FLANG_NEW),true)
+ FOPTIONS += -fno-recursive -fno-openmp
+ endif
endif
endif
ifeq ($(FC),pathf90)
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
index a3855987eb..6d790406ac 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_g.F
@@ -754,7 +754,7 @@ c if (oroot) write(luout,*) "calling cosmo_charges_from_dmat"
call cosmo_charges_from_dmat(rtdb,
& ihdl_bfao,
& ihdl_geom,
- & ecosmo,
+ & ecosmo, 0d0, 0d0,
& odbug, ! debug
& 1, ! up and down are combined
& g_p_ao, ! input density
diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index afe59e256a..8bfbbb1cee 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -259,6 +259,7 @@ c == initialize DIIS call counter ==
c
gcds = 0.d0
egas = 0d0
+ esol = 0d0
do_cosmo_vem = 0
istep_cosmo_vem = 0
do_cosmo_smd = .false.
@@ -1198,8 +1199,8 @@ c
cosmo_file = 'cosmo.xyz'
if (ipol.eq.2) ! separate components
& call ga_dadd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1))
- call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom,
- & ecosmo, odbug, ipol, g_dens, cosmo_file)
+ call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, ecosmo,
+ & egas, etnew+enuc, odbug, ipol, g_dens, cosmo_file)
if (ipol.eq.2) ! reinstate total
& call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1))
end if ! cosmo check
@@ -2192,8 +2193,8 @@ c
cosmo_file = 'cosmo.xyz'
if(ipol.eq.2) ! separate components
& call ga_dadd(1.d0,g_dens(1),-1.d0,g_dens(2),g_dens(1))
- call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom,
- & ecosmo, odbug, ipol, g_dens, cosmo_file)
+ call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom, ecosmo,
+ & egas, esol, odbug, ipol, g_dens, cosmo_file)
if (ipol.eq.2) ! reinstate total in g_dens(1)
& call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1))
end if ! cosmo_esp
diff --git a/src/nwdft/scf_dft_cg/dft_roks_fock.F b/src/nwdft/scf_dft_cg/dft_roks_fock.F
index e42d473e91..31ebd0dc38 100644
--- a/src/nwdft/scf_dft_cg/dft_roks_fock.F
+++ b/src/nwdft/scf_dft_cg/dft_roks_fock.F
@@ -274,7 +274,8 @@ c
call ga_zero(g_dens)
call ga_copy(g_cdens,g_dens)
if (nopen.gt.0) call ga_add(1.d0,g_cdens,one,g_odens,g_dens)
- call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug,
+ call cosmo_charges_from_dmat(rtdb, basis, geom,
+ & ecosmo, 0d0, 0d0, odebug,
& 1, ! 1 = closed shell
& g_dens, ! input density
& cosmo_file) ! cosmo charges file name
diff --git a/src/nwdft/scf_dft_cg/dft_uks_energy.F b/src/nwdft/scf_dft_cg/dft_uks_energy.F
index 0bae033aa9..56198e71a3 100644
--- a/src/nwdft/scf_dft_cg/dft_uks_energy.F
+++ b/src/nwdft/scf_dft_cg/dft_uks_energy.F
@@ -348,7 +348,8 @@ c
end do
call ga_copy(g_a_dens,g_dens(1)) ! alpha = 1
call ga_copy(g_b_dens,g_dens(2)) ! beta = 2
- call cosmo_charges_from_dmat(rtdb, basis, geom, ecosmo, odebug,
+ call cosmo_charges_from_dmat(rtdb, basis, geom,
+ & ecosmo, 0d0, energy, odebug,
& 2, ! 2 = open shell
& g_dens, ! input density
& cosmo_file) ! cosmo charges file name
diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F
index bd38bf1446..474d41ce95 100644
--- a/src/nwdft/so_dft/dft_scf_so.F
+++ b/src/nwdft/so_dft/dft_scf_so.F
@@ -1268,7 +1268,7 @@ c Calculate cosmo charges
if (cosmo_on.and.cosmo_phase.eq.2) then
cosmo_file = "cosmo.xyz"
call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom,
- & ecosmo, odbug, ipol, g_dens, cosmo_file)
+ & ecosmo, egas, etnew+enuc, odbug, ipol, g_dens, cosmo_file)
call cosmo_fock(ao_bas_han, g_fock)
call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1))
Ecore = ga_ddot(g_dens(1), g_fock)
diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile
index 53c1ca08ea..1e62056210 100644
--- a/src/solvation/GNUmakefile
+++ b/src/solvation/GNUmakefile
@@ -8,15 +8,18 @@
cosmo_smd_output.o\
cosmo_vem_output.o\
cosmo_lebedev.o\
- cosmo_fibonacci.o
-
- OBJ_OPTIMIZE = cosmo_input.o \
+ cosmo_fibonacci.o\
+ hnd_cosmo_lib.o hnd_coschg.o\
+ cosmo_input.o \
cosmo_initialize.o\
cosmo_tidy.o\
cosmo_def_radii.o\
cosmo_charges.o\
- grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o\
+ gepol_lib.o\
+ grad_hnd_cos.o\
cosmo_thomson.o
+
+ OBJ_OPTIMIZE =
LIBRARY = libsolvation.a
@@ -34,4 +37,7 @@ HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh
include ../config/makefile.h
include ../config/makelib.h
+ ifeq ($(FLANG_NEW),true)
+ FOPTIONS += -fno-automatic
+ endif
#FDEBUG += -O0
diff --git a/src/solvation/cosmoP.fh b/src/solvation/cosmoP.fh
index 4911b67d4e..b260e55989 100644
--- a/src/solvation/cosmoP.fh
+++ b/src/solvation/cosmoP.fh
@@ -44,3 +44,12 @@ c
integer COSMO_LINEQ_ITERATIVE
parameter (COSMO_LINEQ_DIRECT = 0)
parameter (COSMO_LINEQ_ITERATIVE = 1)
+c
+c COSMO cavity type
+c - COSMO_CAVITY_VDW : Use a van der Waals cavity
+c - COSMO_CAVITY_SES : Use a solvent-excluded cavity
+c
+ integer COSMO_CAVITY_VDW
+ integer COSMO_CAVITY_SES
+ parameter (COSMO_CAVITY_VDW = 0)
+ parameter (COSMO_CAVITY_SES = 1)
\ No newline at end of file
diff --git a/src/solvation/cosmo_charges.F b/src/solvation/cosmo_charges.F
index 7f4f6d6f53..ff595dfc7d 100644
--- a/src/solvation/cosmo_charges.F
+++ b/src/solvation/cosmo_charges.F
@@ -5,225 +5,11 @@ C>
C> \file cosmo_charges.F
C> The COSMO surface generator
C>
-C> \brief Compute the COSMO charges
-C>
- subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
- & itype_wfn,vectors,nclosed,nopen,nbf,nmo)
-c
- implicit none
-c
-#include "errquit.fh"
-#include "global.fh"
-#include "geom.fh"
-#include "rtdb.fh"
-#include "util.fh"
-#include "mafdecls.fh"
-#include "nwc_const.fh"
-#include "stdio.fh"
-#include "prop.fh"
-#include "cosmoP.fh"
-#include "cosmo_params.fh"
-#include "util_params.fh"
-c
- integer rtdb !< [Input] The RTDB handle
- integer basis !< [Input] The basis set handle
- integer geom !< [Input] The geometry handle
- integer nbf !< [Input] The number of basis functions
- integer nmo !< [Input] The number of molecular orbitals
- integer itype_wfn !< [Input] The wavefunction type
- !< - 1: RHF type wavefunction
- !< - 2: UHF type wavefunction
- integer vectors(2) !< [Input] The GA handles for the SCF vectors
- integer nclosed(2) !< [Input] The number of closed shell orbitals
- !< (only used with RHF)
- integer nopen(2) !< [Input] The number of open shell orbitals
-c
- double precision ecos !< [Output] The intra COSMO charges
- !< interaction energy
- logical some !< [Input] Do you want "some" additional output?
- logical dbug, out, status
- character*8 scfruntyp
-c
- character*255 cosmo_file
-c
-c
- integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
- integer l_msrf, k_msrf
- integer l_efciat, k_efciat
- integer l_rad, k_rad, nrad
- integer l_occ, k_occ
- integer l_efczz, k_efczz
- integer nefc, ief, i, nat
- integer g_dens(3) ! 1: up, 2: down, 3: total
- integer ndens,nvirt(2)
- logical stat
-c
-c
- integer ga_create_atom_blocked
- external ga_create_atom_blocked
-c
- dbug=.false..and.ga_nodeid().eq.0
- out =.false..and.ga_nodeid().eq.0
- out =out.or.dbug
- some=some.or.out.and.ga_nodeid().eq.0
-c
- if(some) then
- write(luout,9999)
- endif
-c
- if(out) then
- write(luout,*) 'in cosmo_charges ... geom = ',geom
- endif
-c
-c ----- retrieve the number of atoms from -geom- -----
-c
- if (.not.geom_ncent(geom,nat))
- & call errquit("cosmo_charges: geom_ncent failed",0,UERR)
-c
-c ----- read -efc- coordinates from -rtdb- -----
-c
- if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1 ,nefc))
- & call errquit('cosmo_charges: rtdb get failed for nefc ',911,
- & RTDB_ERR)
-c
-c ----- allocate memory for efc's -----
-c
- if(.not.ma_push_get(mt_dbl,nefc*3,'cosmo efcc',l_efcc,k_efcc))
- & call errquit('cosmo_charges malloc k_efcc failed',911,MA_ERR)
- if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcs',l_efcs,k_efcs))
- & call errquit('cosmo_charges malloc k_efcs failed',911,MA_ERR)
- if(.not.ma_push_get(mt_dbl,nefc,'molsurf',l_msrf,k_msrf))
- & call errquit('cosmo_charges malloc k_msrf failed',911,MA_ERR)
- if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcz',l_efcz,k_efcz))
- & call errquit('cosmo_charges malloc k_efcz failed',911,MA_ERR)
- if(.not.ma_push_get(mt_dbl,nefc,'cosmo efczz',l_efczz,k_efczz))
- & call errquit('cosmo_charges malloc k_efczz failed',911,MA_ERR)
- if(.not.ma_push_get(mt_int,nefc,'cosmo efciat',l_efciat,k_efciat))
- & call errquit('cosmo_charges malloc k_efciat failed',911,MA_ERR)
- if(.not.ma_push_get(mt_dbl,nat,'cosmo rad',l_rad,k_rad))
- & call errquit('cosmo_charges malloc k_rad failed',nat,MA_ERR)
-c
- if(.not.rtdb_get(rtdb,'cosmo:efcc',mt_dbl,3*nefc,dbl_mb(k_efcc)))
- & call errquit('cosmo_charges: rtdb get failed for efcc ',912,
- & RTDB_ERR)
- if(.not.rtdb_get(rtdb,'cosmo:efcz',mt_dbl, nefc,dbl_mb(k_efcz)))
- & call errquit('cosmo_charges: rtdb get failed for efcz ',913,
- & RTDB_ERR)
- if(.not.rtdb_get(rtdb,'cosmo:efcs',mt_dbl, nefc,dbl_mb(k_efcs)))
- & call errquit('cosmo_charges: rtdb get failed for efcs ',914,
- & RTDB_ERR)
- if(.not.rtdb_get(rtdb,'cosmo:efczz',mt_dbl,nefc,dbl_mb(k_efczz)))
- & call errquit('cosmo_charges: rtdb get failed for efczz',914,
- & RTDB_ERR)
- if(.not.rtdb_get(rtdb,'cosmo:efciat',
- & mt_int,nefc,int_mb(k_efciat)))
- & call errquit('cosmo_charges: rtdb get failed for efciat',914,
- & RTDB_ERR)
- call cosmo_def_radii(rtdb,geom,nat,dbl_mb(k_rad),.false.)
- status = rtdb_get(rtdb,'cosmo:radius',mt_dbl, nat,dbl_mb(k_rad))
- do i = 0, nat-1
- dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/cau2ang
- enddo
-c
- if(out) then
- write(luout,*) 'in cosmo_charges, nefc = ',nefc
- do ief=1,nefc
- write(luout,*) dbl_mb(k_efcc+(ief-1)*3),
- & dbl_mb(k_efcc+(ief-1)*3+1),dbl_mb(k_efcc+(ief-1)*3+2)
- enddo
- endif
-c
-c ----- calculate the density matrices from molecular orbitals -----
-cc
-cc ----- get density matrix -----
-cc
-c scfruntyp='RHF'
-c nocc=nclosed(1)+nopen(1)
-c if (itype_wfn.eq.2) then
-c scfruntyp='UHF'
-c nocc=max(nocc,nclosed(2)+nopen(2))
-c endif
-c if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ))
-c & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR)
-c do i=1,nocc*2
-c dbl_mb(k_occ+i-1)=1.0d0
-c enddo
-c
-c changes to make cosmo work for open shell DFT (MV)
-c
- if(.not.ma_push_get(mt_dbl,nbf*2,'cosmo occ',l_occ,k_occ))
- & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR)
- call dfill(2*nbf, 0.0d0, dbl_mb(k_occ), 1)
-c
-c Only need to set occupation numbers for UHF
-c occupation numbers for RHF are done inside hnd_prop_dens_make
-c
- if (itype_wfn.eq.2) then
- scfruntyp='UHF'
- do i = 1, nopen(1)
- dbl_mb(i-1+k_occ) = 1.0d0
- enddo
- do i = nbf+1, nbf+nopen(2)
- dbl_mb(i-1+k_occ) = 1.0d0
- enddo
- else if (itype_wfn.eq.1) then
- scfruntyp='RHF'
- do i = 1, nclosed(1)
- dbl_mb(i-1+k_occ) = 2.0d0
- enddo
- do i = nclosed(1)+1, nclosed(1)+nopen(1)
- dbl_mb(i-1+k_occ) = 1.0d0
- enddo
- else
- call errquit("unknown function type",0,0)
- endif
-c
-c end of changes (MV)
-c
- call hnd_prop_dens_make(rtdb,geom,basis,nbf,nmo,nclosed,nopen,
- & nvirt,scfruntyp,vectors,dbl_mb(k_occ),
- & g_dens,ndens)
-c
- if(out) then
- write(luout,*) 'in -cosmo_charges, wfntyp = ',itype_wfn
- write(luout,*) 'in -cosmo_charges, scftyp = ',scfruntyp
- if(dbug) then
- write(luout,*) 'in -cosmo_charges, -da- ...'
- call ga_print(g_dens(1))
- if(scfruntyp.eq.'UHF ') then
- write(luout,*) 'in -cosmo_charges, -db- ...'
- call ga_print(g_dens(2))
- endif
- endif ! dbug
- endif !out
-c
-c ----- get -cosmo- charges -----
-c
- call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
- & dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_msrf),
- & dbl_mb(k_efcz),dbl_mb(k_efczz),
- & int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file)
-c
-c ----- release memory block -----
-c
- do i = 1, ndens
- if (.not.ga_destroy(g_dens(i))) call
- & errquit('cosmo_charges: ga_destroy failed g_dens',0,GA_ERR)
- enddo
- if(.not.ma_chop_stack(l_efcc))
- & call errquit('cosmo_charges, ma_chop_stack of l_efcc failed',911,
- & ma_err)
-c
- return
- 9999 format(/,10X,15(1H-),
- 1 /,10X,'-cosmo- charges',
- 2 /,10X,15(1H-))
- end
-c
C> \brief Compute the COSMO charges from an input density matrix
c
- subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
- & ipol,g_dens_in,cosmo_file)
+ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,
+ & ecos,egas,esol,
+ & some,ipol,g_dens_in,cosmo_file)
c
implicit none
c
@@ -241,6 +27,8 @@ c
integer basis !< [Input] The basis set handle
integer geom !< [Input] The geometry handle
double precision ecos !< [Output] The intra COSMO charges, interaction energy
+ double precision egas !< [Input] The total gas energy
+ double precision esol !< [Input] The total solvated energy
logical some !< [Input] Do you want "some" additional output?
integer ipol !< [Input] 1: RHF type wavefunction, 2: UHF type wavefunction
integer g_dens_in(ipol) !< [Input] 1: up, 2: down (input density matrix to get the charges)
@@ -374,7 +162,8 @@ c
call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
& dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_msrf),
& dbl_mb(k_efcz),dbl_mb(k_efczz),
- & int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file)
+ & int_mb(k_efciat),dbl_mb(k_rad),
+ & ecos,egas,esol,cosmo_file)
c
c ----- release memory block -----
c
diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F
index dc3e28b55d..aa5d218e67 100644
--- a/src/solvation/cosmo_initialize.F
+++ b/src/solvation/cosmo_initialize.F
@@ -36,7 +36,7 @@ c
logical status
logical cosmo
c
- integer iat, nrad, cosmo_screen
+ integer iat, nrad, cosmo_screen, cosmo_cavity
integer l_rad, k_rad, l_costag, k_costag, l_coszan, k_coszan
integer l_coscoor, k_coscoor
integer invnuc, nat, nefc, nmap
@@ -251,9 +251,11 @@ c
if(.not.ma_pop_stack(l_costag)) call
& errquit('cosmo_init,ma_pop_stack of l_tag failed',911, MA_ERR)
c
- do_cosmo_model = DO_COSMO_YK
if(.not.rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec))
D dielec =78.4d0 ! default water dielectric
+ cosmo_cavity = COSMO_CAVITY_VDW
+ if(.not.rtdb_get(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity))
+ D cosmo_cavity = COSMO_CAVITY_VDW
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
minbem =2
@@ -285,8 +287,9 @@ c
c
status = rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo)
status = rtdb_get(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv)
- status = rtdb_get(rtdb,'cosmo:do_cosmo_model',mt_int,1,
- + do_cosmo_model)
+ if(.not.rtdb_get(rtdb,'cosmo:do_cosmo_model',mt_int,1,
+ + do_cosmo_model))
+ C do_cosmo_model=DO_COSMO_YK
if (do_cosmo_model.eq.DO_COSMO_KS) then
cosmo_sccor = COSMO_SCCOR_SCALE
cosmo_screen = COSMO_SCREEN_KS
@@ -296,6 +299,8 @@ c
endif
status = rtdb_get(rtdb,'cosmo:screen',mt_int,1,cosmo_screen)
status = rtdb_get(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor)
+ if(.not.rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
+ I cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections
status = rtdb_get(rtdb,'cosmo:minbem',mt_int,1,minbem)
status = rtdb_get(rtdb,'cosmo:maxbem',mt_int,1,maxbem)
status = rtdb_get(rtdb,'cosmo:ificos',mt_int,1,ificos)
@@ -506,6 +511,7 @@ c
write(Luout,9999)
if (do_cosmo_model.eq.DO_COSMO_KS) then
write(Luout,9970)
+ if (cosmo_cavity.eq.COSMO_CAVITY_SES) write (Luout,8870)
else if (do_cosmo_model.eq.DO_COSMO_YK) then
write(Luout,9971)
endif
@@ -608,15 +614,17 @@ c
if(osome.and.me.eq.0) then
write(luout,9993) lineq
if ((iangleb.lt.1).and.(fibonacci.lt.1)) then
- write(luout,9991) minbem
- if (do_cosmo_model.eq.DO_COSMO_KS) then
- write(luout,9992) maxbem
- endif
- if(ificos.eq.0) then
- write(luout,9990)
- else
- write(luout,9989)
- endif
+ if (cosmo_cavity.ne.COSMO_CAVITY_SES) then
+ write(luout,9991) minbem
+ if (do_cosmo_model.eq.DO_COSMO_KS) then
+ write(luout,9992) maxbem
+ endif
+ if(ificos.eq.0) then
+ write(luout,9990)
+ else
+ write(luout,9989)
+ endif
+ end if
elseif (fibonacci.lt.1) then
write(luout,9969)
write(luout,9968) iangleb
@@ -750,6 +758,8 @@ c
9972 format(' surface charge correction = ',a)
9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l')
9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799')
+c TODO: describe the GEPOL modifications and publish a new article
+ 8870 format(' SES surface, doi: 10.1002/jcc.540151009, ??')
9969 format(' Using -Lebedev- grid')
9968 format(' -iangleb',I4)
diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F
index f0b9df937f..2796d07b3b 100644
--- a/src/solvation/cosmo_input.F
+++ b/src/solvation/cosmo_input.F
@@ -72,6 +72,7 @@ c
integer iat, nfield, nrad, irad
integer iscren, ifscrn, minbem, maxbem, ificos, lineq
integer cosmo_screen, cosmo_sccor
+ logical cosmo_ptcor
integer iangleb
integer fibonacci
integer thomson
@@ -79,6 +80,9 @@ c
double precision dielec,dielecinf,rsolv,rad,zeta,gammas,swtol
character*255 field
logical do_cosmo
+ integer cosmo_cavity
+ integer cosmo_ndiv
+ double precision mfactor
logical do_cosmo_file
logical do_gasphase
logical status
@@ -136,6 +140,8 @@ c
solvname_long = 'water'
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
+ cosmo_ndiv = 2 ! used with the SES cavity
+ mfactor =1.00d+00 ! used with the SES cavity
minbem =2
maxbem =4 ! used with the Klamt-Schuurmann model
ificos =0
@@ -311,21 +317,25 @@ c
else if(inp_compare(.false.,'off',field)) then
do_cosmo=.false.
c
-c --- do_cosmo_ks: switch to Klamt-Schuurmann model
+c --- do_cosmo_ks: switch to Klamt-Schuurmann model; also makes cavity=ses
c
else if(inp_compare(.false.,'do_cosmo_ks',field)) then
do_cosmo_model=DO_COSMO_KS
- if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
- $ do_cosmo_model))
- $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+ cosmo_cavity=COSMO_CAVITY_SES
+ if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
+ $ do_cosmo_model)
+ $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity))
+ $ ) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
c
-c --- do_cosmo_yk: switch to York-Karplus model
+c --- do_cosmo_yk: switch to York-Karplus model; also makes cavity=vdw
c
else if(inp_compare(.false.,'do_cosmo_yk',field)) then
do_cosmo_model=DO_COSMO_YK
- if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
- $ do_cosmo_model))
- $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+ cosmo_cavity=COSMO_CAVITY_VDW
+ if (.not.(rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
+ $ do_cosmo_model)
+ $ .and.rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity)
+ $ )) call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
c
c --- do_cosmo_file flag
c
@@ -333,8 +343,16 @@ c
do_cosmo_file=.true.
if (.not.
$ rtdb_put(rtdb,'cosmo:do_cosmo_file',mt_log,1,do_cosmo_file))
- $ call errquit('cosmo_input: cannot put do_cosmo_file in rtdb',
- $ 0,rtdb_err)
+ $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+c
+c --- info: Information line to be printed in the cosmo file as a comment.
+c Maximum lenth is 255 characters.
+c
+ else if(inp_compare(.false.,'info',field)) then
+ if (.not.inp_a(token))
+ $ call errquit('cosmo_input: info',911, INPUT_ERR)
+ if (.not.(rtdb_put(rtdb,'cosmo:info',mt_byte,255,token)))
+ $ call errquit('cosmo_input: rtdb put failed',0,RTDB_ERR)
c
c --- rsolv: Used in Klamt-Schuurmann, but not in York-Karplus
c --- approach
@@ -345,6 +363,84 @@ c
if (.not. rtdb_put(rtdb,'cosmo:rsolv',mt_dbl,1,rsolv))
$ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
c
+c --- CAVITY: cavity construction method
+c CAVITY VDW : van der Waals cavity
+c CAVITY SES : solvent-excluded-cavity
+c
+c default for each model:
+c - CAVITY SES : with the Klamt-Schuurmann model
+c - CAVITY VDW : with the York-Karplus model
+c
+ else if(inp_compare(.false.,'cavity',field)) then
+ if (.not.inp_a(token))
+ $ call errquit('cosmo_input: cavity',911, INPUT_ERR)
+ if (inp_compare(.false.,'vdw',token)) then
+ cosmo_cavity = COSMO_CAVITY_VDW
+ else if (inp_compare(.false.,'ses',token)) then
+ cosmo_cavity = COSMO_CAVITY_SES
+c use KS model by default when using SES cavity
+ do_cosmo_model=DO_COSMO_KS
+c correct potential when using SES
+ cosmo_ptcor=.true.
+ else
+ write(luout,*)"invalid option for CAVITY, valid options are:"
+ write(luout,*)"- VDW for a van der Waals cavity"
+ write(luout,*)"- SES for a solvent-excluded-cavity"
+ call util_flush(luout)
+ call errquit("cosmo_input: invalid option for CAVITY",911,
+ $ INPUT_ERR)
+ endif
+ if (.not. rtdb_put(rtdb,'cosmo:cavity',mt_int,1,cosmo_cavity))
+ $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+ if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
+ C do_cosmo_model))
+ $ call errquit('cosmo_input: rtdb put failed',912, RTDB_ERR)
+ if (.not.
+ $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
+ $ call errquit('cosmo_input: rtdb put failed',913, RTDB_ERR)
+c
+c --- ndiv: specifies the division level for the triangles on
+c --- sphere surface when a SES cavity is used.
+c Valid values are:
+c - coarse: 60 triangles per sphere
+c - fine : 240 (default)
+c - xfine : 960
+c - huge : 3840
+c - xxl :15360
+c
+ else if(inp_compare(.false.,'ndiv',field)) then
+ if (.not.inp_a(token))
+ $ call errquit('cosmo_input: ndiv',911, INPUT_ERR)
+ if (inp_compare(.false.,'coarse',token)) then
+ cosmo_ndiv = 1
+ else if (inp_compare(.false.,'fine',token)) then
+ cosmo_ndiv = 2
+ else if (inp_compare(.false.,'xfine',token)) then
+ cosmo_ndiv = 3
+ else if (inp_compare(.false.,'huge',token)) then
+ cosmo_ndiv = 4
+ else if (inp_compare(.false.,'xxl',token)) then
+ cosmo_ndiv = 5
+ else
+ write(luout,*)"invalid option for NDIV, valid options are:"
+ write(luout,*)" coarse, fine (default), xfine"
+ call util_flush(luout)
+ call errquit("cosmo_input: invalid option for NDIV",911,
+ $ INPUT_ERR)
+ endif
+ if (.not. rtdb_put(rtdb,'cosmo:ndiv',mt_int,1,cosmo_ndiv))
+ $ call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
+c
+c --- mfactor: Merging factor for segments that are too close.
+c Any two segments closer than f(rsolv,ndiv) * mfactor are merged into
+c a single segment. The default value is 1.0.
+c
+ else if(inp_compare(.false.,'mfactor',field)) then
+ if(.not. inp_f(mfactor))
+ $ call errquit('cosmo_input: mfactor',911, INPUT_ERR)
+ if (.not. rtdb_put(rtdb,'cosmo:mfactor',mt_dbl,1,mfactor))
+ $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+c
c --- parameter file
c
else if(inp_compare(.false.,'parameters',field)) then
@@ -481,6 +577,15 @@ c
if (.not. rtdb_put(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor))
$ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
c
+c --- potcorr flag: use the potential
+c correction associated with charge corrections
+c
+ else if(inp_compare(.false.,'potcorr',field)) then
+ if (.not. inp_l(cosmo_ptcor)) cosmo_ptcor=.true.
+ if (.not.
+ $ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
+ $ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
+c
c --- minbem
c
else if(inp_compare(.false.,'minbem',field)) then
diff --git a/src/solvation/cosmo_params.fh b/src/solvation/cosmo_params.fh
index 6b0f803667..bbd9d6630d 100644
--- a/src/solvation/cosmo_params.fh
+++ b/src/solvation/cosmo_params.fh
@@ -5,9 +5,10 @@ c
double precision adiag,dsurf,dvol,srfmol,volmol,ptspatm
integer do_cosmo_model,lineq,minbem,maxbem,ificos,ifscrn,
& cosmo_sccor,iangleb,fibonacci,thomson
+ logical cosmo_ptcor
common/hnd_cospar/dielec,dielecinf,screen,rsolv,zeta,gammas,swtol
common/hnd_cosmod/do_cosmo_model,lineq,minbem,maxbem,
I ificos,ifscrn,
- & cosmo_sccor,iangleb,fibonacci,thomson
+ & cosmo_ptcor,cosmo_sccor,iangleb,fibonacci,thomson
common/hnd_cosdat/adiag,dsurf,dvol,srfmol,volmol,ptspatm
diff --git a/src/solvation/gepol_lib.F b/src/solvation/gepol_lib.F
new file mode 100644
index 0000000000..345743bc76
--- /dev/null
+++ b/src/solvation/gepol_lib.F
@@ -0,0 +1,2593 @@
+c =============================================================
+c GEPOL Library - Modified Version
+c Rafael de P. Soares - https://ufrgs.br/lvpp
+c March 2025
+c
+c Modification Guidelines:
+c - All modifications are in **lowercase**, while original code
+c remains in UPPERCASE.
+c - The same convention applies to comments: original comments
+c start with "C", while modified ones start with "c".
+c
+c Summary of Modifications:
+c - Added a subroutine to compute the cavity and return results
+c via arguments, eliminating the need for file I/O.
+c - Added a flag to disable the regrouping of secondary
+c triangles, allowing for finer tesserae output.
+c
+c Further cleanup and improvements may be possible.
+c Original source available at:
+c https://ftp.uv.es/pub/src/gepol/gepol93/
+c
+c =============================================================
+C =============================================================
+C GEPOL93 (GEometria POLihedro,1993)
+C Version 8
+C Burjassot September 17, 1993.
+C =============================================================
+C*** Written by
+C
+C J.L. Pascual-Ahuir, E. Silla and I. Tunon
+C Departamento de Quimica Fisica.
+C Facultad de Quimica.
+C Universidad de Valencia.
+C C/Dr.Moliner 50.
+C Burjassot (Valencia) 46100
+C SPAIN
+C
+C Phone number: (34)-6-3864332
+C FAX number: (34)-6-3864564
+C EMAIL PASCUAL@EVALUN11
+C SILLA@EVALUN11
+C
+C*** Grants
+C
+C A grant has been provided by the Spanish Direccion General de
+C Investigacion Cientifica Y Tecnica (DGICYT), project PS 90-0264.
+C
+C*** OLD VERSIONS
+C
+C - GEPOL87 by J.L. Pascual-Ahuir, E. Silla, J. Tomasi and R. Bonacorsi
+C - GEPOL92 by J.L. Pascual-Ahuir, E. Silla and I. Tunon.
+C
+C*** Modifications with respect to GEPOL92
+C The modifications affect mainly the computation of the Solvent-
+C Excluding Surface (ESURF). There are important changes in the
+C algorithm of the computation of the ESURF. The set of parameters
+C used for that computation is different from the old versions.
+C The computation of the surfaces of large systems as proteins,
+C with the old versions, takes a lot of time. With GEPOL93 this
+C problem has been solved. For a clear description of the new
+C algorithm see reference D.
+C
+C*** References
+C (Basic references)
+C
+C A- J.L.Pascual-Ahuir, E.Silla, J.Tomasi y R.Bonacorsi.
+C Electrostatic Interaction of Solute with a Continuum.
+C Improved Description of the Cavity and of the Surface Cavity
+C Bound Charge Distribution.
+C J. Comput. Chem.,8(1987)778-787
+C
+C B- J. L. Pascual-Ahuir and E. Silla
+C GEPOL: An improved description of molecular surfaces. I. Building
+C the spherical surface set.
+C J. Comput. Chem.,11(1990)1047-1060
+C
+C C- E. Silla, I. Tunon and J. L. Pascual-Ahuir
+C GEPOL: An improved description of molecular surfaces. II. Computing
+C the molecular area and volume.
+C J. Comput. Chem.,12(1991)1077-1088
+C
+C D- J. L. Pascual-Ahuir, I Tunon and E. Silla
+C GEPOL: An improved description of molecular surfaces. III. A New
+C algorithm for the computation of the Solvent-Excluding Surface.
+C (explain the algorithm used in GEPOL93)
+C To be submited to J. Comput. Chem. during 1993
+C
+C (References with examples of use)
+C
+C
+C E- J. L. Pascual-Ahuir and E. Silla
+C GEPOL: A method to calculate the envelope surface. Computation
+C of changes in conformational area and volume of n-octanol
+C Quantum Chemistry - Basics Aspects, Actual Trends. Ed. R. Carbo.
+C Studies in Physical and Theoretical Chemistry,62(1989)597-603
+C Elsevier Science Publishers B. V., Amsterdam 1989. p
+C
+C F- J. L. Pascual-Ahuir, J. Andres and E. Silla.
+C Calculations of the relative basicities of methylamines in
+C solution
+C Chem. Phys. Lett., 169(1990)297-300
+C
+C G- E. Silla, F. Villar, O. Nilsson, J.L. Pascual-Ahuir and O. Tapia.
+C Molecular volumes and surfaces of biomacromolecules via GEPOL: A
+C fast and efficient algorithm
+C J. Mol. Graphics,8(1990)168-172
+C
+C H- F. M. Floris, J. Tomasi, J.L. Pascual-Ahuir
+C Dispersion and repulsion contributions to the solvation energy:
+C Refinements to a simple computational model in the continuum
+C Approximation.
+C J. Comput. Chem.,12(1991)784-791
+C
+C I- I. Tunon, E. Silla and J. L. Pascual-Ahuir
+C Molecular surface area and hydrophobic effect
+C Protein Eng.,5(1992)715-716
+C
+C J- I. Tunon, E. Silla and J. L. Pascual-Ahuir
+C Continuum-uniform approach calculations of the solubility
+C of hydrocarbons in water
+C Chem. Phys. Lett., 203(1993)289-294
+C
+C K- I. Tunon, E. Silla and J. L. Pascual-Ahuir
+C Theoretical study of the inversion of the alcohol acidity
+C scale in aqueous solution. Toward an interpretation of the
+C acid-base behavior of organic compounds in solution.
+C J. Am. Chem. Soc. 115(1993)2226-2230
+C
+C*** Aim
+C
+C This program computes the surface for a molecule as a distribution
+C of points and calculates its area and the volume enclosed. Each
+C point represents a piece of the surface named a tesserae.
+C
+C Three kinds of envelope surfaces can be computed:
+C
+C - THE VAN DER WAALS MOLECULAR SURFACE. This is the envelope
+C surface of a set of intersecting spheres with given atomic radii
+C centered on the nuclei of selected atoms of the molecule.
+C
+C - THE ACCESSIBLE MOLECULAR SURFACE. This was defined by
+C B.Lee and F.M.Richards (J.MOL.BIOL.55(1971)379-400). It is the
+C surface defined by the center of the solvent, considered as a
+C rigid sphere (probe sphere), when it rolls around the van der
+C Waals surface.
+C
+C - THE SOLVENT-EXCLUDING SURFACE. This is the surface envelope
+C of the volume excluded to the solvent, considered as a rigid
+C sphere (probe sphere), when it rolls around the van der Waals
+C surface. It was defined initially by F. M. Richards and named
+C as the MOLECULAR SURFACE (Ann. Rev. Biophys. Bioeng.,6 (1977)
+C 151-176)
+C GEPOL constructs the SOLVENT-EXCLUDING SURFACE creating a
+C set of new spheres located among the original spheres defined in
+C the input geometry.
+C
+C
+C*** Computacional especifications
+C
+C This program is written in FORTRAN 77 and has been run on
+C VAX (VMS)
+C SILICON GRAPHICS (UNIX)
+C IBM RISC (AIX)
+C
+C*** Input
+C
+C GENERAL INPUT (FOR005)
+C ----------------------
+C This file will have the commands and parameters that control
+C the program.
+C Every record is a command and it is divided in two fields:The first
+C five characters of the field form a KEYWORD.The second field is
+C reserved for parameters.
+C You do not need to put the commands in a given order.
+C There are two types of KEYWORD depending on whether a parameter
+C is needed in the second field of the record or not. Those that need
+C a parameter have the symbol equal(=) included in the KEYWORD.
+C Every command has a default defined within the program. The default
+C values for the parameters are selected to achieve a good compromise
+C between time and accuracy.
+C
+C Each KEYWORD is explained, as follows:
+C
+C
+C TITL= This Keyword denotes that the title of the calculation goes
+C into the second field of the record. You may use up to 20
+C records as titles, but each record should start with the
+C keyword TITL=.If you do not use this command the program
+C will provide a title.
+C
+C WSURF The van der Waals molecular surface is calculated.
+C
+C ASURF The accessible molecular surface is calculated.
+C
+C ESURF The Solvent-Excluding Surface (Molecular Surface) is
+C calculated.
+C
+C ( if you do not put in any of the latter keywords
+C the program will calculate the van der Waals surface)
+C
+C NDIV= In the second field goes an integer that can take values
+C between 1 and 5. It specifies the division level for the
+C triangles on the surface. The accuracy of the calculation
+C improves as NDIV rises. The default for this command is 3.
+C
+C OFAC= This parameter will be used only if ESURF is computed.
+C In the second field goes a real number that can take values
+C between 0.0 and 1.0. This parameter is the Overlapping FACtor.
+C The accuracy improves as the OFAC value increases.The default
+C value is 0.8
+C
+C RMIN= This parameter will be used only if ESURF is computed.
+C In the second field goes a real number that can take values
+C larger than 0.0. This parameter is the radius of the smallest
+C sphere that can be created.The accuracy improves as the RMIN
+C value decreases.The default value is 0.50.
+C
+C (OFAC,RMIN are the parameters that control the creation
+C of new spheres)
+C
+C RSOL= This parameter will be used only if ASURF or ESURF is computed.
+C In the second field goes a real number. It is the probe or
+C solvent radius. The default value is 1.4
+C
+C COOF= In the second field goes the name of the file with the
+C coordinates and radii.
+C
+C SPHF= The area of every sphere will be printed in the file
+C indicated in the second field. As default, the area of every
+C sphere will not be printed. For more information see later.
+C
+C VECF= The coordinates of the points, the components of the vectors
+C perpendicular to the surface and the areas of every tesserae,
+C will be printed in the file indicated in the second field.
+C As default the information will not be printed.The file
+C is written in binary format.
+C
+C DVEC= Only if you have selected VECF=. The number in the second
+C field gives the direction of the vectors and their module.
+C If the number is positive they will go outward and if it
+C is negative inward. The module of the vectors will be equal
+C to the absolutevalue of the number. As default the value
+C is +1.
+C
+C DISF= This option prints, in the file indicated in the second field,
+C information needed for a program, developed in our laboratory,
+C named HELIOS, that displays the surfaces. As default the
+C information is not printed. The file is written in binary
+C format.
+C
+C REDUC Only if SPHF= has been selected. The use of this command
+C will REDUCe the printing, giving only information about the
+C initial spheres. This option only has sense when the ESURF
+C is computed.
+C
+C ASSG1 Only if ESURF has been selected. This command assigns
+C the tesserae of the new spheres to the initial ones.
+C Thus the value of the area of each initial sphere will be
+C the sum of the area of the tesserae of itself plus the area
+C of the tesserae, from the new spheres, assigned to it.
+C A tesserae is assigned to the sphere whose surface is closest
+C to the tesserae.
+C As DEFAULT no assignation is made.
+C
+C LPRIN This command produce a longer printing in the general output.
+C As default a shorter printing is made
+C
+C
+C COORDINATES FILE
+C ----------------
+C
+C The name of this file has been given in the general input after
+C the keyword COOF=. The format of the file is given next:
+C
+C -- TITLE
+C You can put in as many records of titles as you want, but each
+C record should start with the symbol *.
+C
+C -- NATOM (I8)
+C Number of atoms
+C
+C -- One record per atom (4F10.5,A33)
+C The Variables in each record are:
+C
+C XE Coordinate X of the atom.
+C YE Coordinate Y of the atom.
+C ZE Coordinate Z of the atom.
+C RE Radius of the sphere centered on the atom.
+C LABEL Atom number, atom name, residue number... This
+C variable is not used in GEPOL93, it is only read to
+C be written in the file SPHF= to identify each atom.
+C
+C OBSERVATIONS!!.
+C - With GEPOL93 we provide a program named PGEPOL that prepares
+C this file from others formats (PDB,GROMOS,CHARMM...)
+C - If you give a value to RE of 0.00000 this atom will not
+C participate at all in the calculation.
+C - If you give a negative value to RE this atom will have a
+C GHOST sphere. Sometimes we are interested only in computing
+C the surface of part of a molecule, but taking into account
+C the presence of the rest of the molecule. Thus, those atoms
+C that belong to the part of the molecule, which interests us,
+C will have positive RE and the rest of the atoms will have
+C their proper radii but negative.
+C - We are developing a set of programs to analyze the output of
+C GEPOL that makes use of the variable LABEL with a specific
+C format and information. If you are interested in using these
+C programs the format and information of LABEL should be the
+C following:
+C (I8,1x,A4,I7,1x,A4,I3,1x,A4)
+C IAT Atom number(order)
+C ATN Atom name
+C IRE Residue number(order)
+C REN Residue name
+C ISE Molecule number
+C SEN Molecule name
+C
+C
+C*** Output files
+C - The general output is connected to the fortran unit FOR006
+C
+C - Information about the spheres
+C -----------------------------
+C The name of this file is given after the keyword SPHF=. It contains
+C information about every sphere.
+C
+C -- TITLE (A80)
+C The same lines that were read in the coordinates file.
+C
+C -- NATOM (I8)
+C Number of atoms
+C
+C -- One record by atom or sphere (4F10.5,A33,F10.5)
+C The Variables in each record are:
+C
+C XE Coordinate X of the atom(center).
+C YE Coordinate Y of the atom.
+C ZE Coordinate Z of the atom.
+C RE Radius of the sphere centred on the atom.
+C LABEL Atom number, atom name, residue number...
+C AE Surface Area of this atom or sphere
+C
+C OBSERVATIONS!!
+C - If you have used REDUC you will get only information about the
+C original spheres.
+C
+C - Information about the tesserae forming the surface.
+C ---------------------------------------------------
+C The name of this file is given after the keyword VECF=. It contains
+C the coordinates of the center of each tesserae, the vectors
+C perpendicular to the surface at this point, the area of each tesserae.
+C It is written in binary format. The records have the following
+C information:
+C Record 1. LT (Integer*4) is the number of title record
+C Next LT rec. TITLE (charac.*80) title
+C Rec. LT+2 NP (Integer*4) Number of tesserae or points.
+C Next NP rec. (3integer*4,7real*4) each record has the
+C following variables:
+C
+C ITO each sphere can have up to 60 tesserae, ITO gives
+C the order number of this tesserae among the 60.
+C ISO gives the sphere number where the point lies.
+C ISA gives the sphere number assigned to this point
+C XP coordinate x of the point(center of the tesserae)
+C YP coordinate y of the point
+C ZP coordinate z of the point
+C AP area of the tesserae
+C XVEC component X of the vector
+C YVEC component Y of the vector
+C ZVEC component Z of the vector
+C
+C*** UNITS
+C The units of the area and volume will depend on the units of your
+C coordinates. Remember that XE,YE,ZE,RE,RSOL and RMIN should have
+C the same units. Thus if you use Angstroms the area will appear
+C in Angstroms**2 and the volume in Angstrom**3
+C
+C*** Other information
+C This information may be useful if you want to add something to the
+C program.
+C MC = Maximum number of Centers (atoms, spheres)
+C MV = Maximum number of Vectors (points/tesserae)
+C IUSE(I) indicates the type of the center I
+C IUSE=1 Initial center with radius=0 (Set in Sub. READCOOR)
+C IUSE=2 Sphere engulfed by another (Set in Sub. CREA and BULK)
+C IUSE=3 Ghost sphere (Set in Sub. READCOOR)
+C IUSE=4 Sphere with final area 0 (Set in Sub. MZERO5 )
+C IUSE=5 Semi ghost sphere (Set in Sub. SHELL )
+C IUSE=6 Real sphere (Set in Sub. READCOOR)
+C***Problems
+C If you have any problems or suggestions, please do not hesitate to
+C contact us.
+C***************************************************************************
+ subroutine gepol(KSURF,REDU,PVEC,PSPH,PDIS,TIT,LT
+ & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC
+ & ,ASS1,LPR,
+c additional inputs here
+ & natom,ratm,xyzatm,mxseg,
+c outputs from here on
+ & np,xyzseg,areaseg,atomseg,stot,vol,rgrp)
+ IMPLICIT NONE
+
+ LOGICAL ASS1
+ LOGICAL GHOST
+ LOGICAL LPR
+ LOGICAL PDIS,PSPH,PVEC
+ LOGICAL REDU
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 ISA,ISO,ITO
+ INTEGER*4 LT
+ INTEGER*4 MC,MV
+ INTEGER*4 NATOM,NCOR,NDIV,NP
+
+ integer mxseg
+ double precision radius(natom)
+ double precision xyzatm(3,natom)
+ double precision ratm(natom)
+ double precision xyzseg(3,mxseg)
+ double precision areaseg(mxseg)
+ integer atomseg(mxseg)
+ double precision dx,dy,dz
+ double precision dseg, dsegmin
+ integer i,j
+ logical rgrp
+
+ REAL*4 AP
+ REAL*4 DVEC
+ REAL*4 OFAC
+ REAL*4 RD,RE,RMIN
+ REAL*4 XC1,XE,XP
+ REAL*4 YC1,YE,YP
+ REAL*4 ZC1,ZE,ZP
+
+ REAL*8 CV
+ REAL*8 STOT,VOL
+
+ CHARACTER*80 DISF,COOF,SPHF,TIT,VECF
+ CHARACTER*33 LABEL
+ CHARACTER*5 KSURF
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ DIMENSION LABEL(MC),TIT(20)
+
+c WRITE(6,'(A )') ' ============================='
+c WRITE(6,'(A )') ' ==== GEPOL93 Version 8 ===='
+c WRITE(6,'(A/)') ' ============================='
+
+C*****Read input****
+
+C Set defaults and Read General Input
+c CALL READIN (KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT
+c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC
+c & ,ASS1,LPR)
+
+C Write general output
+c CALL GWRITE(KSURF,REDU,PVEC,PSPH,PDIS,TIT,COOF,LT
+c & ,RMIN,VECF,SPHF,DISF,OFAC,RD,NDIV,DVEC
+c & ,ASS1,LPR)
+
+C
+C Read COOR File
+c CALL READCOOR(COOF,NATOM,LABEL,GHOST,LPR)
+c Atom coordinates from arguments and not from file
+ do i=1,natom
+ xe(i)=xyzatm(1,i)
+ ye(i)=xyzatm(2,i)
+ ze(i)=xyzatm(3,i)
+
+ re(i)=ratm(i)
+ iuse(i)=6
+ end do
+c
+
+ NCOR=NATOM
+
+ IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR)
+
+C*****Make tesselation for sphere of radius 1.0*********
+
+ CALL TES(LPR)
+
+ CALL DIVIDE(NDIV,LPR)
+
+C*****Beginning the calculations ******
+
+C Create the new set of spheres if we are interested in the
+C Solvent-excluding Surface
+
+ IF(KSURF.EQ.'ESURF')THEN
+
+ IF(GHOST)CALL GSHELL(NCOR,LPR,RD)
+
+ CALL BULK(NATOM,NCOR,NDIV,OFAC,RD,LPR)
+
+ IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR)
+
+ CALL CLEAN5(NATOM,NCOR,NDIV,LPR)
+
+ IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR)
+
+ CALL CREA(NATOM,NCOR,RMIN,OFAC,RD,LPR,NDIV)
+
+ IF(LPR)CALL PCOUNT(NATOM,NCOR,KSURF,LPR)
+
+ CALL CLEAN5(NATOM,NCOR,NDIV,LPR)
+
+c WRITE(15,'(/A)')' About final set of coordinates'
+c WRITE(15,'( A)')' ------------------------------'
+ CALL PCOUNT(NATOM,NCOR,KSURF,LPR)
+
+ END IF
+
+C
+C Compute the surface
+
+ IF(KSURF.EQ.'ASURF')CALL SUM(NCOR,RD,'SUMA',LPR)
+
+ CALL GEOCAV(NCOR,NP,NDIV,GHOST,LPR,rgrp)
+
+ IF(KSURF.EQ.'ESURF')THEN
+
+ IF(ASS1)CALL ASSIGN1(NP,NATOM,GHOST,LPR)
+
+ END IF
+
+C
+C Compute the area and volume
+ CALL VOLARE(NP,LPR,GHOST,STOT,VOL)
+
+C
+C Print several files
+ IF(PSPH)CALL PRISPH(NATOM,NCOR,NP,REDU,SPHF,LABEL,TIT,LT,LPR)
+
+ IF(PVEC)CALL PRIVEC(NP,DVEC,TIT,LT,VECF,LPR)
+
+ IF(PDIS)CALL PRIDIS(NP,DISF,TIT,LT,LPR)
+
+
+c Copy back segment information
+ do i=1,np
+ xyzseg(1,i) = xp(i)
+ xyzseg(2,i) = yp(i)
+ xyzseg(3,i) = zp(i)
+
+ areaseg(i) = ap(i)
+ atomseg(i) = isa(i)
+ end do
+
+c STOP
+ return
+ END
+C
+
+ SUBROUTINE PCOUNT(NATOM,NCOR,KSURF,LPR)
+C -------------------------------------------------------------------
+C This prints general counters
+C -------------------------------------------------------------------
+
+ IMPLICIT NONE
+
+ LOGICAL FIRST
+ LOGICAL LPR
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,IUC
+ INTEGER*4 J
+ INTEGER*4 MC,MI
+ INTEGER*4 NATOM,NCOR,NEWS
+
+ REAL*4 RE
+ REAL*4 XE
+ REAL*4 YE
+ REAL*4 ZE
+
+ CHARACTER*5 KSURF
+
+ PARAMETER (MC=100000,MI=6)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+
+ DIMENSION IUC(MI)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine Pcount '
+
+ NEWS=NCOR-NATOM
+
+c IF(KSURF.EQ.'ESURF')THEN
+c WRITE(6,'(3(A,I7/))')
+c & ' Number of INITIAL coordinates ',NATOM,
+c & ' Number of NEW coordinates ',NEWS,
+c & ' Number of TOTAL coordinates ',NCOR
+c ELSE
+c WRITE(6,'(A,I7/)')
+c & ' Number of TOTAL coordinates ',NCOR
+c END IF
+
+ IF(LPR)THEN
+
+ DO J=1,MI
+ IUC(J)=0
+ END DO
+
+ DO I=1,NATOM
+ J=IUSE(I)
+ IUC(J)=IUC(J)+1
+ END DO
+
+ FIRST=.TRUE.
+ DO J=1,MI
+ IF(IUC(J).NE.0)THEN
+
+ IF(FIRST)THEN
+ FIRST=.FALSE.
+ WRITE(6,'(A)')
+ & ' MORE INFORMATION ABOUT INITIAL SET OF COORDINATES'
+ END IF
+
+ WRITE(6,'(A,I2,A,I7)')
+ & ' Number of coordinates with IUSE ',J,'=',IUC(J)
+ END IF
+ END DO
+
+ IF(KSURF.EQ.'ESURF')THEN
+
+ DO J=1,MI
+ IUC(J)=0
+ END DO
+
+ DO I=NATOM+1,NCOR
+ J=IUSE(I)
+ IUC(J)=IUC(J)+1
+ END DO
+
+ FIRST=.TRUE.
+ DO J=1,MI
+ IF(IUC(J).NE.0)THEN
+
+ IF(FIRST)THEN
+ FIRST=.FALSE.
+ WRITE(6,'(A)')
+ & ' MORE INFORMATION ABOUT NEW SET OF COORDINATES'
+ END IF
+
+ WRITE(6,'(A,I2,A,I7)')
+ & ' Number of coordinates with IUSE ',J,'=',IUC(J)
+ END IF
+ END DO
+
+ END IF
+
+ IF(LPR)CALL GSTAT(NCOR)
+
+ END IF
+
+ RETURN
+ END
+
+ BLOCK DATA
+C -----------------------------------------------------------------
+C This has the information about the vertices
+C -----------------------------------------------------------------
+ IMPLICIT NONE
+ INTEGER*4 JVT1,JVT2
+ COMMON/PENTA/JVT1(3,60),JVT2(3,4)
+ DATA JVT1 / 1, 6, 2, 1, 2, 3, 1, 3, 4,
+ & 1, 4, 5, 1, 5, 6, 7, 2, 6,
+ & 8, 3, 2, 9, 4, 3, 10, 5, 4,
+ & 11, 6, 5, 8, 2, 12, 9, 3, 13,
+ & 10, 4, 14, 11, 5, 15, 7, 6, 16,
+ & 7, 12, 2, 8, 13, 3, 9, 14, 4,
+ & 10, 15, 5, 11, 16, 6, 8, 12, 18,
+ & 9, 13, 19, 10, 14, 20, 11, 15, 21,
+ & 7, 16, 17, 7, 17, 12, 8, 18, 13,
+ & 9, 19, 14, 10, 20, 15, 11, 21, 16,
+ & 22, 12, 17, 23, 13, 18, 24, 14, 19,
+ & 25, 15, 20, 26, 16, 21, 22, 18, 12,
+ & 23, 19, 13, 24, 20, 14, 25, 21, 15,
+ & 26, 17, 16, 22, 17, 27, 23, 18, 28,
+ & 24, 19, 29, 25, 20, 30, 26, 21, 31,
+ & 22, 28, 18, 23, 29, 19, 24, 30, 20,
+ & 25, 31, 21, 26, 27, 17, 22, 27, 28,
+ & 23, 28, 29, 24, 29, 30, 25, 30, 31,
+ & 26, 31, 27, 32, 28, 27, 32, 29, 28,
+ & 32, 30, 29, 32, 31, 30, 32, 27, 31 /
+ DATA JVT2 / 1, 5, 4,
+ & 5, 2, 6,
+ & 4, 6, 3,
+ & 6, 4, 5 /
+ END
+C
+ SUBROUTINE TES(LPR)
+C --------------------------------------------------------------------
+C This computes the triangle vertex coordinates for a sphere of radius
+C one, projecting the pentakisdodecahedro onto it.
+C --------------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*4 I,II
+ INTEGER*4 J
+
+ REAL*4 XC1,YC1,ZC1
+
+ REAL*8 CTH,CV
+ REAL*8 FI,FIR,FIV
+ REAL*8 STH
+ REAL*8 TH,THEV
+
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+
+ DIMENSION THEV(6),FIV(6)
+
+ DATA THEV/0.6523581397843682D0,1.1071487177940905D0,
+ $ 1.3820857960113345D0,1.7595068575784587D0,
+ $ 2.0344439357957027D0,2.4892345138054251D0/
+ DATA FIV/0.6283185307179586D0,0.0 D0 ,
+ $ 0.6283185307179586D0,0.0 D0 ,
+ $ 0.6283185307179586D0,0.0 D0 /
+ DATA FIR/1.2566370614359173 D0/
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine TES '
+
+ CV(1,1)=0.D0
+ CV(1,2)=0.D0
+ CV(1,3)=1.D0
+ CV(32,1)=0.D0
+ CV(32,2)=0.D0
+ CV(32,3)=-1.D0
+ II=1
+ DO 520 I=1,6
+ TH=THEV(I)
+ FI=FIV(I)
+ CTH=DCOS(TH)
+ STH=DSIN(TH)
+ DO 521 J=1,5
+ FI=FI+FIR
+ IF(J.EQ.1) FI=FIV(I)
+ II=II+1
+ CV(II,1)=STH*DCOS(FI)
+ CV(II,2)=STH*DSIN(FI)
+ CV(II,3)=CTH
+ 521 CONTINUE
+ 520 CONTINUE
+ RETURN
+ END
+C
+ SUBROUTINE DIVIDE(NDIV,LPR)
+C ---------------------------------------------------------------
+C This divides the initial 60 spherical triangles to the level
+C indicated by NDIV
+C ---------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*4 IJ
+ INTEGER*4 J,J2,J3,J4,J5,JVT1,JVT2
+ INTEGER*4 NDIV,NV1,NV2,NV21,NV22,NV23,NV3,NV31,NV32,NV33
+ INTEGER*4 NV41,NV42,NV43,NV51,NV52,NV53
+
+ REAL*4 XC1,YC1,ZC1
+
+ REAL*8 CC,CV,CVN2,CVN3,CVN4,CVN5
+ REAL*8 FOUR
+ REAL*8 PI
+ REAL*8 XV1,XV2,XV3
+ REAL*8 YV1,YV2,YV3
+ REAL*8 ZERO,ZV1,ZV2,ZV3
+
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+ COMMON/PENTA/JVT1(3,60),JVT2(3,4)
+
+ DIMENSION CVN2(6,3),CVN3(6,3),CVN4(6,3),CVN5(6,3),CC(3)
+
+ DATA ZERO/0.0D0/
+ DATA PI/3.1415926535897932D0/
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine DIVIDE '
+
+ IJ=0
+C*****Level 1****************************
+ DO 10 J=1,60
+ NV1=JVT1(1,J)
+ NV2=JVT1(2,J)
+ NV3=JVT1(3,J)
+ XV1=CV(NV1,1)
+ YV1=CV(NV1,2)
+ ZV1=CV(NV1,3)
+ XV2=CV(NV2,1)
+ YV2=CV(NV2,2)
+ ZV2=CV(NV2,3)
+ XV3=CV(NV3,1)
+ YV3=CV(NV3,2)
+ ZV3=CV(NV3,3)
+ IF(NDIV.GT.1) GO TO 20
+ CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+ IJ=IJ+1
+ XC1(IJ)=SNGL(CC(1))
+ YC1(IJ)=SNGL(CC(2))
+ ZC1(IJ)=SNGL(CC(3))
+ GO TO 10
+C*****Level 2**********************
+ 20 CONTINUE
+ CVN2(1,1)=XV1
+ CVN2(1,2)=YV1
+ CVN2(1,3)=ZV1
+ CVN2(2,1)=XV2
+ CVN2(2,2)=YV2
+ CVN2(2,3)=ZV2
+ CVN2(3,1)=XV3
+ CVN2(3,2)=YV3
+ CVN2(3,3)=ZV3
+ CALL CALVER(CVN2)
+ DO 21 J2=1,4
+ NV21=JVT2(1,J2)
+ NV22=JVT2(2,J2)
+ NV23=JVT2(3,J2)
+ XV1=CVN2(NV21,1)
+ YV1=CVN2(NV21,2)
+ ZV1=CVN2(NV21,3)
+ XV2=CVN2(NV22,1)
+ YV2=CVN2(NV22,2)
+ ZV2=CVN2(NV22,3)
+ XV3=CVN2(NV23,1)
+ YV3=CVN2(NV23,2)
+ ZV3=CVN2(NV23,3)
+ IF(NDIV.GT.2) GO TO 30
+ CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+ IJ=IJ+1
+ XC1(IJ)=SNGL(CC(1))
+ YC1(IJ)=SNGL(CC(2))
+ ZC1(IJ)=SNGL(CC(3))
+ GO TO 21
+C*****Level 3**********************************
+ 30 CONTINUE
+ CVN3(1,1)=XV1
+ CVN3(1,2)=YV1
+ CVN3(1,3)=ZV1
+ CVN3(2,1)=XV2
+ CVN3(2,2)=YV2
+ CVN3(2,3)=ZV2
+ CVN3(3,1)=XV3
+ CVN3(3,2)=YV3
+ CVN3(3,3)=ZV3
+ CALL CALVER(CVN3)
+ DO 31 J3=1,4
+ NV31=JVT2(1,J3)
+ NV32=JVT2(2,J3)
+ NV33=JVT2(3,J3)
+ XV1=CVN3(NV31,1)
+ YV1=CVN3(NV31,2)
+ ZV1=CVN3(NV31,3)
+ XV2=CVN3(NV32,1)
+ YV2=CVN3(NV32,2)
+ ZV2=CVN3(NV32,3)
+ XV3=CVN3(NV33,1)
+ YV3=CVN3(NV33,2)
+ ZV3=CVN3(NV33,3)
+ IF(NDIV.GT.3) GO TO 40
+ CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+ IJ=IJ+1
+ XC1(IJ)=SNGL(CC(1))
+ YC1(IJ)=SNGL(CC(2))
+ ZC1(IJ)=SNGL(CC(3))
+ GO TO 31
+C*****Level 4******************************
+ 40 CONTINUE
+ CVN4(1,1)=XV1
+ CVN4(1,2)=YV1
+ CVN4(1,3)=ZV1
+ CVN4(2,1)=XV2
+ CVN4(2,2)=YV2
+ CVN4(2,3)=ZV2
+ CVN4(3,1)=XV3
+ CVN4(3,2)=YV3
+ CVN4(3,3)=ZV3
+ CALL CALVER(CVN4)
+ DO 41 J4=1,4
+ NV41=JVT2(1,J4)
+ NV42=JVT2(2,J4)
+ NV43=JVT2(3,J4)
+ XV1=CVN4(NV41,1)
+ YV1=CVN4(NV41,2)
+ ZV1=CVN4(NV41,3)
+ XV2=CVN4(NV42,1)
+ YV2=CVN4(NV42,2)
+ ZV2=CVN4(NV42,3)
+ XV3=CVN4(NV43,1)
+ YV3=CVN4(NV43,2)
+ ZV3=CVN4(NV43,3)
+ IF(NDIV.GT.4) GO TO 50
+ CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+ IJ=IJ+1
+ XC1(IJ)=SNGL(CC(1))
+ YC1(IJ)=SNGL(CC(2))
+ ZC1(IJ)=SNGL(CC(3))
+ GO TO 41
+C*****Level 5*************************************
+ 50 CONTINUE
+ CVN5(1,1)=XV1
+ CVN5(1,2)=YV1
+ CVN5(1,3)=ZV1
+ CVN5(2,1)=XV2
+ CVN5(2,2)=YV2
+ CVN5(2,3)=ZV2
+ CVN5(3,1)=XV3
+ CVN5(3,2)=YV3
+ CVN5(3,3)=ZV3
+ CALL CALVER(CVN5)
+ DO 51 J5=1,4
+ NV51=JVT2(1,J5)
+ NV52=JVT2(2,J5)
+ NV53=JVT2(3,J5)
+ XV1=CVN5(NV51,1)
+ YV1=CVN5(NV51,2)
+ ZV1=CVN5(NV51,3)
+ XV2=CVN5(NV52,1)
+ YV2=CVN5(NV52,2)
+ ZV2=CVN5(NV52,3)
+ XV3=CVN5(NV53,1)
+ YV3=CVN5(NV53,2)
+ ZV3=CVN5(NV53,3)
+ CALL CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+ IJ=IJ+1
+ XC1(IJ)=SNGL(CC(1))
+ YC1(IJ)=SNGL(CC(2))
+ ZC1(IJ)=SNGL(CC(3))
+ 51 CONTINUE
+ 41 CONTINUE
+ 31 CONTINUE
+ 21 CONTINUE
+ 10 CONTINUE
+ RETURN
+ END
+C
+ SUBROUTINE CALVER(CVN)
+C ---------------------------------------------------------------------
+C This divides one triangle into four.
+C ---------------------------------------------------------------------
+ IMPLICIT NONE
+ REAL*8 CVN,XXX,YYY,ZZZ,RRR,FC
+ INTEGER*4 N,N1,N2
+ DIMENSION CVN(6,3)
+ DO 7 N=1,3
+ N2=N+3
+ N1=N-1
+ IF(N.EQ.1)N1=3
+ XXX=(CVN(N,1)+CVN(N1,1))/2.0D0
+ YYY=(CVN(N,2)+CVN(N1,2))/2.0D0
+ ZZZ=(CVN(N,3)+CVN(N1,3))/2.0D0
+ RRR=SQRT(XXX*XXX+YYY*YYY+ZZZ*ZZZ)
+ FC=1.0D0/RRR
+ CVN(N2,1)=XXX*FC
+ CVN(N2,2)=YYY*FC
+ CVN(N2,3)=ZZZ*FC
+ 7 CONTINUE
+ RETURN
+ END
+C
+ SUBROUTINE CALCEN(XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC)
+C ---------------------------------------------------------------------
+C This computes the center of a spherical triangle.
+C ---------------------------------------------------------------------
+ IMPLICIT NONE
+ REAL*8 XV1,YV1,ZV1,XV2,YV2,ZV2,XV3,YV3,ZV3,CC,XXX,YYY,ZZZ,RRR,FC
+ DIMENSION CC(3)
+ XXX=(XV1+XV2+XV3)/3.0D0
+ YYY=(YV1+YV2+YV3)/3.0D0
+ ZZZ=(ZV1+ZV2+ZV3)/3.0D0
+ RRR=SQRT(XXX*XXX+YYY*YYY+ZZZ*ZZZ)
+ FC=1.0D0/RRR
+ CC(1)=XXX*FC
+ CC(2)=YYY*FC
+ CC(3)=ZZZ*FC
+ RETURN
+ END
+
+C
+ SUBROUTINE GEOCAV(NCOR,NP,NDIV,GHOST,LPR,rgrp)
+C ------------------------------------------------------------------
+C This computes the surface.
+C ------------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL GHOST
+ LOGICAL LPR
+ logical rgrp
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,IIJ,IJE,ITO,ISA,ISO
+ INTEGER*4 J
+ INTEGER*4 K
+ INTEGER*4 L1
+ INTEGER*4 MC,MV
+ INTEGER*4 N3,N4,NCOR,NDIV,NEJCI,NINF,NP,NSUP,NTRIAN,NTS
+ INTEGER*4 UN3
+
+ REAL*4 AP,ATP,ATS
+ REAL*4 DD,DIJ2
+ REAL*4 FC,FNDIV
+ REAL*4 PI
+ REAL*4 RE,REI,RREJ,RRR
+ REAL*4 SRE2
+ REAL*4 XC1,XE,XEI,XP,XPL,XSL,XSM
+ REAL*4 YC1,YE,YEI,YP,YPL,YSL,YSM
+ REAL*4 ZC1,ZE,ZEI,ZP,ZPL,ZSL,ZSM
+
+ REAL*8 CV
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ DIMENSION IJE(MC)
+
+ DATA PI/3.141593E0/
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine GEOCAV '
+
+ NP=0
+
+C begin
+ NTRIAN=4**(NDIV-1)
+ FNDIV=60*NTRIAN
+
+C It selects one sphere
+ DO 1 I=1,NCOR
+
+ IF(IUSE(I).EQ.6) THEN
+ REI=RE(I)
+ XEI=XE(I)
+ YEI=YE(I)
+ ZEI=ZE(I)
+ ATS=4.0E0*PI*REI*REI/FNDIV
+
+ IIJ=0
+C
+C It determines which spheres are linked to sphere I
+ DO J=1,NCOR
+
+ IF(IUSE(J).GE.3) THEN
+
+ IF(I.NE.J)THEN
+
+ DIJ2=(XEI-XE(J))*(XEI-XE(J))+
+ & (YEI-YE(J))*(YEI-YE(J))+
+ & (ZEI-ZE(J))*(ZEI-ZE(J))
+ SRE2=(REI+RE(J))*(REI+RE(J))
+
+ IF(DIJ2.LT.SRE2) THEN
+ IIJ=IIJ+1
+ IJE(IIJ)=J
+ NEJCI=IIJ
+ END IF
+
+ END IF
+ END IF
+ END DO
+
+C
+C It selects one main triangle.
+ NSUP=0
+ UN3=1
+ DO 2 J=1,60
+ XPL=0.0E0
+ YPL=0.0E0
+ ZPL=0.0E0
+ NTS=0
+ NINF=NSUP+1
+ NSUP=NINF+NTRIAN-1
+C
+C It selects one secondary triangle.
+ DO 3 K=NINF,NSUP
+ XSL=XC1(K)*REI
+ YSL=YC1(K)*REI
+ ZSL=ZC1(K)*REI
+ XSM=XSL+XEI
+ YSM=YSL+YEI
+ ZSM=ZSL+ZEI
+C
+C It fixes if the secondary triangle is inside or outside.
+ L1=UN3
+ DO N3=L1,NEJCI
+ UN3=N3
+ N4=IJE(N3)
+ DD=(XSM-XE(N4))*(XSM-XE(N4))+
+ & (YSM-YE(N4))*(YSM-YE(N4))+
+ & (ZSM-ZE(N4))*(ZSM-ZE(N4))
+ RREJ=RE(N4)*RE(N4)
+ IF(DD.LT.RREJ) GO TO 3
+ END DO
+
+ DO N3=1,L1-1
+ UN3=N3
+ N4=IJE(N3)
+ DD=(XSM-XE(N4))*(XSM-XE(N4))+
+ & (YSM-YE(N4))*(YSM-YE(N4))+
+ & (ZSM-ZE(N4))*(ZSM-ZE(N4))
+ RREJ=RE(N4)*RE(N4)
+ IF(DD.LT.RREJ) GO TO 3
+ END DO
+C
+C It prepares the coordinates for the main triangle
+ XPL=XPL+XSL
+ YPL=YPL+YSL
+ ZPL=ZPL+ZSL
+ NTS=NTS+1
+c
+c In case we want all secondary triangles
+ if(.not.rgrp) then
+ NP=NP+1
+ XP(NP)=XSL+XEI
+ YP(NP)=YSL+YEI
+ ZP(NP)=ZSL+ZEI
+ AP(NP)=ATS
+ ITO(NP)=J
+ ISO(NP)=I
+ ISA(NP)=I
+ end if
+c
+ 3 CONTINUE
+C
+C It reduces the secondary triangles to the main triangle.
+ IF(NTS.EQ.0)GO TO 2
+
+c If the regroup of secondary triangles is on
+ if(rgrp) then
+ ATP=ATS*NTS
+ XPL=XPL/NTS
+ YPL=YPL/NTS
+ ZPL=ZPL/NTS
+ RRR=SQRT(XPL*XPL+YPL*YPL+ZPL*ZPL)
+ FC=REI/RRR
+
+ NP=NP+1
+ XP(NP)=XPL*FC+XEI
+ YP(NP)=YPL*FC+YEI
+ ZP(NP)=ZPL*FC+ZEI
+ AP(NP)=ATP
+ ITO(NP)=J
+ ISO(NP)=I
+ ISA(NP)=I
+ end if
+
+
+ 2 CONTINUE
+
+ END IF
+
+ 1 CONTINUE
+
+ RETURN
+ END
+C
+
+C
+ SUBROUTINE PRIVEC(NP,DVEC,TIT,LT,VECF,LPR)
+C --------------------------------------------------------------
+C This computes the vectors over the surface with module DVEC.
+C Prints the coordinates of the centers of the tesserae, the
+C area of tesserae and the components of the perpendicular vectors
+C to the surface at each center of the tesserae.
+C --------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,ISCH,ISA,ISO,ITO
+ INTEGER*4 J
+ INTEGER*4 LT
+ INTEGER*4 MC,MV
+ INTEGER*4 NP
+
+ REAL*4 AP
+ REAL*4 DVEC
+ REAL*4 FDR
+ REAL*4 RE
+ REAL*4 XE,XP,XVEC
+ REAL*4 YE,YP,YVEC
+ REAL*4 ZE,ZP,ZVEC
+
+ CHARACTER*80 TIT,VECF
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ DIMENSION TIT(20)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine PRIVEC '
+ WRITE(6,'(A/1X,A)')' Printing vectors in file:',VECF
+
+ OPEN(UNIT=8,FILE=VECF,FORM='UNFORMATTED',STATUS='UNKNOWN')
+
+ WRITE(8)LT
+ DO I=1,LT
+ WRITE(8)TIT(I)
+ END DO
+
+ WRITE(8)NP
+
+C
+ ISCH=0
+ DO I=1,NP
+
+ J=ISO(I)
+
+ IF(ISCH.NE.J)THEN
+
+ FDR=DVEC/RE(J)
+ ISCH=J
+
+ END IF
+
+ XVEC=(XP(I)-XE(J))*FDR
+ YVEC=(YP(I)-YE(J))*FDR
+ ZVEC=(ZP(I)-ZE(J))*FDR
+
+ WRITE(8)ITO(I),J,ISA(I),XP(I),YP(I),ZP(I),AP(I),XVEC,YVEC,ZVEC
+
+ END DO
+
+ CLOSE(8)
+ RETURN
+ END
+
+C
+ SUBROUTINE PRISPH(NATOM,NCOR,NP,REDU,SPHF,LABEL,TIT,LT,LPR)
+C ---------------------------------------------------------------
+C This prints the coordinates, radius, label and area of each
+C sphere
+C ---------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+ LOGICAL REDU
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,ISA,ISO,ITO
+ INTEGER*4 J
+ INTEGER*4 L,LT
+ INTEGER*4 MC,MV
+ INTEGER*4 NATOM,NCOR,NP
+
+ REAL*4 AE,AP
+ REAL*4 RE
+ REAL*4 XE,XP
+ REAL*4 YE,YP
+ REAL*4 ZE,ZP
+
+ CHARACTER*4 LNEW
+ CHARACTER*33 LABEL
+ CHARACTER*80 TIT,SPHF
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ DIMENSION AE(MC),LABEL(MC),TIT(20)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine PRISPH '
+ WRITE(6,'(A/1X,A)')' Printing Information of Spheres in file:',
+ & SPHF
+
+ DO J=1,NCOR
+ AE(J)=0.0E0
+ END DO
+
+ DO I=1,NP
+ J=ISA(I)
+ AE(J)=AE(J)+AP(I)
+ END DO
+
+ OPEN(UNIT=7,FILE=SPHF,FORM='FORMATTED',STATUS='UNKNOWN')
+
+ DO I=1,LT
+ WRITE(7,'(2A)')'*',TIT(I)
+ END DO
+
+ IF(REDU)THEN
+ WRITE(7,'(I8)')NATOM
+ ELSE
+ WRITE(7,'(I8)')NCOR
+ END IF
+
+ DO I=1,NATOM
+ WRITE(7,'(4F10.5,A,F10.5)')
+ & XE(I),YE(I),ZE(I),RE(I),LABEL(I),AE(I)
+ END DO
+
+ IF(.NOT.REDU)THEN
+ LNEW='NEW '
+ L=0
+ DO I=NATOM+1,NCOR
+ WRITE(7,'(4F10.5,I8,1X,A,I7,1X,A,I3,1X,A,F10.5)')
+ & XE(I),YE(I),ZE(I),RE(I),I,LNEW,L,LNEW,L,LNEW,AE(I)
+ END DO
+ END IF
+
+ CLOSE(7)
+
+
+ RETURN
+ END
+
+C
+ SUBROUTINE PRIDIS(NP,DISF,TIT,LT,LPR)
+C -------------------------------------------------------------
+C This prints the information needed by the Helios program to
+C display the surface.
+C -------------------------------------------------------------
+
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 FFF
+ INTEGER*4 I,ISA,ISO,ITO
+ INTEGER*4 J,JV,JVT1,JVT2
+ INTEGER*4 LE,LT
+ INTEGER*4 MC,MV
+ INTEGER*4 NP,NVX1,NVX2,NVX3
+
+ REAL*4 AP
+ REAL*4 RE,REI
+ REAL*4 XP,XC1,XE,XEI
+ REAL*4 YP,YC1,YE,YEI
+ REAL*4 ZP,ZC1,ZE,ZEI
+ REAL*4 VERTEX
+
+ REAL*8 CV,PLUS1
+
+ CHARACTER*80 TIT,DISF
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/PENTA/JVT1(3,60),JVT2(3,4)
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ DIMENSION VERTEX(6,3),PLUS1(6,3),TIT(20)
+
+ IF(LPR)WRITE(6,'(/A)')' ==> Start Subroutine PRIDIS '
+ WRITE(6,'(A/1x,A)')' Printing Display information in file:',DISF
+
+ OPEN(UNIT=15,FILE=DISF,FORM='UNFORMATTED',STATUS='UNKNOWN')
+
+ WRITE(15)LT
+
+ DO I=1,LT
+ WRITE(15)TIT(I)
+ END DO
+
+ WRITE(15)NP
+
+C Here we calculate the vertices of the main triangles of each sphere
+C which belongs to the molecular surface.
+
+ DO I=1,NP
+
+ J=ITO(I)
+ LE=ISO(I)
+ REI=RE(LE)
+ XEI=XE(LE)
+ YEI=YE(LE)
+ ZEI=ZE(LE)
+
+ NVX1=JVT1(1,J)
+ NVX2=JVT1(2,J)
+ NVX3=JVT1(3,J)
+
+ DO FFF=1,3
+ PLUS1(1,FFF)=CV(NVX1,FFF)
+ PLUS1(2,FFF)=CV(NVX2,FFF)
+ PLUS1(3,FFF)=CV(NVX3,FFF)
+ END DO
+
+ CALL CALVER(PLUS1)
+
+ DO JV=1,6
+ VERTEX(JV,1)=PLUS1(JV,1)*REI+XEI
+ VERTEX(JV,2)=PLUS1(JV,2)*REI+YEI
+ VERTEX(JV,3)=PLUS1(JV,3)*REI+ZEI
+ END DO
+
+ WRITE(15)ISO(I),ISA(I),((VERTEX(JV,FFF),FFF=1,3),JV=1,6)
+
+ END DO
+
+ CLOSE(15)
+ RETURN
+ END
+C
+
+C
+ SUBROUTINE ASSIGN1(NP,NATOM,GHOST,LPR)
+C --------------------------------------------------------------------
+C This assigns the tesserae of the new spheres to the initial ones.
+C --------------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL GHOST
+ LOGICAL LPR
+
+ INTEGER*2 IU,IUSE
+
+ INTEGER*4 I,IASS,ISA,ISO,ITO
+ INTEGER*4 J
+ INTEGER*4 MC,MV
+ INTEGER*4 NATOM,NI,NP
+
+ REAL*4 AP
+ REAL*4 DIS,DMI
+ REAL*4 RE
+ REAL*4 XE,XP
+ REAL*4 YE,YP
+ REAL*4 ZE,ZP
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine ASSIGN1 '
+ DO I=1,NP
+
+ IF(ISO(I).GT.NATOM)THEN
+ DMI=99999.9
+ IASS=0
+
+ DO J=1,NATOM
+
+ IF(IUSE(J).NE.1)THEN
+ DIS= (XE(J)-XP(I))*(XE(J)-XP(I))+
+ & (YE(J)-YP(I))*(YE(J)-YP(I))+
+ & (ZE(J)-ZP(I))*(ZE(J)-ZP(I))
+ DIS=SQRT(DIS)-RE(J)
+
+ IF(DIS.LT.DMI)THEN
+ IASS=J
+ DMI=DIS
+ END IF
+
+ END IF
+
+ END DO
+
+ ISA(I)=IASS
+ END IF
+ END DO
+
+ IF(GHOST)THEN
+ J=0
+ DO I=1,NP
+ NI=I-J
+ ITO(NI)=ITO(I)
+ ISO(NI)=ISO(I)
+ ISA(NI)=ISA(I)
+ XP(NI)=XP(I)
+ YP(NI)=YP(I)
+ ZP(NI)=ZP(I)
+ AP(NI)=AP(I)
+ IU=IUSE(ISA(I))
+
+ IF(IU.EQ.2)THEN
+ IUSE(ISA(I))=6
+ ELSE IF(IU.EQ.3)THEN
+ J=J+1
+ ELSE IF(IU.EQ.4)THEN
+ IUSE(ISA(I))=6
+ ELSE IF(IU.EQ.5)THEN
+ J=J+1
+ END IF
+
+ END DO
+ NP=NP-J
+ END IF
+
+ RETURN
+ END
+
+C
+ SUBROUTINE GSHELL(NCOR,LPR,RD)
+C --------------------------------------------------------------------
+C This determines which ghost spheres are around the real ones.
+C --------------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I
+ INTEGER*4 J
+ INTEGER*4 MC
+ INTEGER*4 NCOR
+
+ REAL*4 DD
+ REAL*4 RD,RE
+ REAL*4 TEST
+ REAL*4 XE
+ REAL*4 YE
+ REAL*4 ZE
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine SHELL '
+
+
+ DO I=1,NCOR-1
+ DO J=I+1,NCOR
+
+ IF((IUSE(I).EQ.3).AND.(IUSE(J).EQ.6))THEN
+
+ DD = (XE(I)-XE(J)) * (XE(I)-XE(J)) +
+ & (YE(I)-YE(J)) * (YE(I)-YE(J)) +
+ & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J))
+ TEST=(RE(I)+RE(J)+2*RD)*(RE(I)+RE(J)+2*RD)
+ IF(DD.LT.TEST)THEN
+ IUSE(I)=5
+ END IF
+
+ ELSE IF((IUSE(I).EQ.6).AND.(IUSE(J).EQ.3))THEN
+
+ DD = (XE(I)-XE(J)) * (XE(I)-XE(J)) +
+ & (YE(I)-YE(J)) * (YE(I)-YE(J)) +
+ & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J))
+ TEST=(RE(I)+RE(J)+2*RD)*(RE(I)+RE(J)+2*RD)
+
+ IF(DD.LT.TEST)THEN
+ IUSE(J)=5
+ END IF
+
+ END IF
+
+ END DO
+ END DO
+
+ RETURN
+ END
+C
+ SUBROUTINE VOLARE(NP,LPR,GHOST,STOT,VOL)
+C ---------------------------------------------------------------------
+C This calculates total area and volume.
+C ---------------------------------------------------------------------
+
+ IMPLICIT NONE
+
+ LOGICAL LPR,GHOST
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,ISA,ISO,ITO
+ INTEGER*4 J,JU
+ INTEGER*4 NP
+ INTEGER*4 MV,MC
+
+ REAL*4 AP
+ REAL*4 DP
+ REAL*4 RE,REJ
+ REAL*4 VD,VN
+ REAL*4 XE,XP,XEJ
+ REAL*4 YE,YP,YEJ
+ REAL*4 ZE,ZP,ZEJ
+
+ REAL*8 STOT,VOL
+
+ PARAMETER (MC=100000,MV=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/PUN/ITO(MV),ISO(MV),ISA(MV),XP(MV),YP(MV),ZP(MV),AP(MV)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine VOLARE '
+
+ STOT=0.0E0
+ VOL=0.0E0
+
+ DO I=1,NP
+ STOT=STOT+AP(I)
+ END DO
+
+
+ IF(.NOT.GHOST)THEN
+
+ JU=0
+ DO I=1,NP
+ J=ISO(I)
+
+ IF(JU.NE.J)THEN
+ JU=J
+ XEJ=XE(J)
+ YEJ=YE(J)
+ ZEJ=ZE(J)
+ REJ=RE(J)
+ END IF
+
+ VOL=VOL+((XP(I)-XEJ)*XP(I)+
+ & (YP(I)-YEJ)*YP(I)+
+ & (ZP(I)-ZEJ)*ZP(I)) *AP(I)/(3.0E0*REJ)
+
+
+ END DO
+
+ END IF
+
+
+c WRITE(6,'(//A)')' ----------------- RESULTS -----------------'
+c WRITE(6,'(A/)') ' -------------------------------------------'
+c WRITE(6,'(A)') ' *******************************************'
+c WRITE(6,'(A)') ' *******************************************'
+c WRITE(6,'(A,F17.3,A)')' ** Area =',STOT,' **'
+c IF(.NOT.GHOST)THEN
+c WRITE(6,'(A,F17.3,A)')' ** Volume =',VOL,' **'
+c END IF
+c WRITE(6,'(A,I11,A)')' ** Number of Points = ',NP,' **'
+c WRITE(6,'(A)')' *******************************************'
+c WRITE(6,'(A)')' *******************************************'
+
+ RETURN
+ END
+C
+
+
+ SUBROUTINE GSTAT(NCOR)
+C -------------------------------------------------------------
+C This prepares some statistics about the set of spheres
+C -------------------------------------------------------------
+ IMPLICIT NONE
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 CT6,CT4
+ INTEGER*4 I
+ INTEGER*4 J
+ INTEGER*4 MAXI,MC
+ INTEGER*4 NCOR,NINT
+ INTEGER*4 TMIN,TMAX
+
+ REAL*4 C
+ REAL*4 R1,R2,RE
+ REAL*4 VINT
+ REAL*4 XE
+ REAL*4 YE
+ REAL*4 ZE
+
+ PARAMETER (MC=100000,MAXI=100)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+
+ DIMENSION CT4(MAXI),CT6(MAXI)
+
+ WRITE(6,'(/A)')' ==> Start subroutine STAT'
+
+ VINT=0.1
+ TMIN=9000
+ TMAX=0
+
+ DO J=1,MAXI
+ CT4(J)=0
+ CT6(J)=0
+ END DO
+
+ DO I=1,NCOR
+ C=RE(I)/VINT
+ J=INT(C)+1
+ IF(IUSE(I).EQ.6)THEN
+
+ IF(J.LT.MAXI)THEN
+ CT6(J)=CT6(J)+1
+ TMAX=MAX(TMAX,J)
+ TMIN=MIN(TMIN,J)
+ END IF
+
+ ELSE IF(IUSE(I).EQ.4)THEN
+
+ IF(J.LT.MAXI)THEN
+ CT4(J)=CT4(J)+1
+ TMAX=MAX(TMAX,J)
+ TMIN=MIN(TMIN,J)
+ END IF
+
+ END IF
+ END DO
+
+ WRITE(6,'(A)')' RADII .GE. and .LT. TYPE 4 TYPE 6'
+
+ DO J=TMIN,TMAX
+ R1=(J-1)*VINT
+ R2=J*VINT
+ WRITE(6,'(2F10.5,2I10)')R1,R2,CT4(J),CT6(J)
+ END DO
+
+ RETURN
+ END
+C
+ SUBROUTINE SUM(NCOR,RD,OP,LPR)
+C --------------------------------------------------------------------
+C Add the solvent radius to every sphere raddi
+C Or subtract the solvent radius.
+C --------------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I
+ INTEGER*4 MC
+ INTEGER*4 NCOR
+
+ REAL*4 RD,RE
+ REAL*4 XE
+ REAL*4 YE
+ REAL*4 ZE
+
+ CHARACTER*4 OP
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+
+ IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine SUM'
+
+ IF(OP.EQ.'SUMA')THEN
+
+ IF(LPR)WRITE(6,'(A)')' Adding the radius of the solvent'
+ DO I=1,NCOR
+ IF(IUSE(I).NE.1)RE(I)=RE(I)+RD
+ END DO
+
+ ELSE IF(OP.EQ.'REST')THEN
+
+ IF(LPR)WRITE(6,'(A)')' Subtracting the radius of the solvent'
+ DO I=1,NCOR
+ IF(IUSE(I).NE.1)RE(I)=RE(I)-RD
+ END DO
+
+ ELSE
+
+ WRITE(6,'(A)')' Variable OP badly defined'
+ STOP
+
+ END IF
+
+ RETURN
+ END
+
+C
+ SUBROUTINE CREA(NATOM,NCOR,RMIN,OFAC,RD,LPR,NDIV)
+C ----------------------------------------------------------------
+C This subroutine creates the new spheres
+C ----------------------------------------------------------------
+ IMPLICIT NONE
+ LOGICAL LPR
+ INTEGER*2 IUSE
+
+ INTEGER*4 I
+ INTEGER*4 J
+ INTEGER*4 K,KK,KG,KP,KENG
+ INTEGER*4 LK
+ INTEGER*4 MC
+ INTEGER*4 NATOM,NCOR,NEK,NGE,NL1,NL2,NDIV,NENG
+
+ REAL*4 DI
+ REAL*4 FC,FC1
+ REAL*4 OFAC,OFACT
+ REAL*4 RD,RE,REK,REN,REG,REG2,REGD2,REND2A,REND2C
+ REAL*4 REP,REP2,REPD2,RMIN,RMID2,RGN
+ REAL*4 RIJ,RIJ2,RIK,RIN,RNK2
+ REAL*4 TEST
+ REAL*4 XE,XEN
+ REAL*4 YE,YEN
+ REAL*4 ZE,ZEN
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+
+ DIMENSION DI(MC),KENG(MC)
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine CREA '
+
+ OFACT=1.0E0-OFAC*2.0E0
+
+ RMID2=(RMIN+RD)*(RMIN+RD)
+
+ NGE=0
+
+ NL1=2
+ NL2=NCOR
+
+ 600 CONTINUE
+
+C Loop to select the first sphere of the pair.
+ DO 602 I=NL1,NL2
+ IF(IUSE(I).LE.4) GO TO 602
+
+ DO J=1,NCOR
+ DI(J)= SQRT( (XE(I)-XE(J)) * (XE(I)-XE(J)) +
+ & (YE(I)-YE(J)) * (YE(I)-YE(J)) +
+ & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) )
+ END DO
+
+C
+C Loop to select the second sphere of the pair.
+
+ DO 603 J=1,I-1
+ IF(IUSE(J).LE.4)GO TO 603
+
+ RIJ= DI(J)
+
+C If the solvent can pass through the pair this pair is discarded
+ TEST=RD+RD+RE(I)+RE(J)
+ IF(RIJ.GE.TEST) GO TO 603
+
+
+C Determine which is the largest and smallest sphere
+ IF(RE(I).GT.RE(J))THEN
+ REG=RE(I)
+ REP=RE(J)
+ KG=I
+ KP=J
+ ELSE
+ REG=RE(J)
+ REP=RE(I)
+ KG=J
+ KP=I
+ END IF
+
+ REG2=REG*REG
+ REP2=REP*REP
+ REGD2=(REG+RD)*(REG+RD)
+
+C Determine whether the spheres are overlapped
+ IF(RIJ.LE.(REP+REG))THEN
+
+C Test of overlapping
+ TEST=REG+REP*OFACT
+ IF(RIJ.LT.TEST)GO TO 603
+
+C Test of the small sphere
+ RIJ2=RIJ*RIJ
+ REPD2=(REP+RD)*(REP+RD)
+ RGN=(RIJ-REP+REG)*0.5E0
+ REND2A=REGD2+RGN*(RGN-(REGD2+RIJ2-REPD2)/RIJ)
+ IF(REND2A.LE.RMID2) GO TO 603
+
+C Spheres A
+ FC=(RIJ-REP+REG)/(RIJ+REP-REG)
+ FC1=FC+1.0E0
+ XEN=(XE(KG)+FC*XE(KP))/FC1
+ YEN=(YE(KG)+FC*YE(KP))/FC1
+ ZEN=(ZE(KG)+FC*ZE(KP))/FC1
+ REN=SQRT(REND2A)-RD
+ RIN=(RIJ-RE(J)+RE(I))*0.5E0
+
+ ELSE
+
+C Test of the small sphere
+ RIJ2=RIJ*RIJ
+ REPD2=(REP+RD)*(REP+RD)
+ REND2C=REGD2+REG2-(REG/RIJ)*(REGD2+RIJ2-REPD2)
+ IF(REND2C.LE.RMID2) GO TO 603
+
+C Calculate radius for sphere of kind B and separate B and C
+ RGN=(RIJ-REP+REG)*0.5E0
+ REND2A=REGD2+RGN*(RGN-(REGD2+RIJ2-REPD2)/RIJ)
+
+ IF(REND2A.GT.RMID2)THEN
+
+C Spheres B
+ FC=(RIJ-REP+REG)/(RIJ+REP-REG)
+ FC1=FC+1.0E0
+ XEN=(XE(KG)+FC*XE(KP))/FC1
+ YEN=(YE(KG)+FC*YE(KP))/FC1
+ ZEN=(ZE(KG)+FC*ZE(KP))/FC1
+ REN=SQRT(REND2A)-RD
+ RIN=(RIJ-RE(J)+RE(I))*0.5E0
+
+ ELSE
+
+C Spheres C
+ FC=REG/(RIJ-REG)
+ FC1=FC+1.0E0
+ XEN=(XE(KG)+FC*XE(KP))/FC1
+ YEN=(YE(KG)+FC*YE(KP))/FC1
+ ZEN=(ZE(KG)+FC*ZE(KP))/FC1
+ REN=SQRT(REND2C)-RD
+ IF(KG.EQ.I)THEN
+ RIN=REG
+ ELSE
+ RIN=(RIJ-REG)
+ END IF
+
+ END IF
+
+ END IF
+
+C
+C Test of overlapping for the new sphere
+ NENG=0
+ DO 604 K=1,NCOR
+
+ RIK=DI(K)
+
+ IF(RIK.GE.(RIN+REN+RE(K))) GO TO 604
+
+ IF(IUSE(K).LE.3) GO TO 604
+
+ RNK2 = (XEN-XE(K)) * (XEN-XE(K)) +
+ & (YEN-YE(K)) * (YEN-YE(K)) +
+ & (ZEN-ZE(K)) * (ZEN-ZE(K))
+
+ REK=RE(K)
+
+ IF(RNK2.GE.((REK+REN)*(REK+REN))) GO TO 604
+
+ TEST=(REN-REK)*(REN-REK)
+ IF(RNK2.LE.TEST)THEN
+
+ IF(REN.GT.REK)THEN
+ IF(TEST.LT.4.0E-4) GO TO 603
+ NENG=NENG+1
+ KENG(NENG)=K
+ GO TO 604
+ ELSE
+ GO TO 603
+ END IF
+
+ END IF
+
+ TEST=REK+REN*OFACT
+ IF(TEST.LT.0.0E0) GO TO 604
+ TEST=TEST*TEST
+ IF(RNK2.LE.TEST)GO TO 603
+
+ 604 CONTINUE
+
+C
+C Mark spheres engulfed by the new sphere
+C
+ DO LK=1,NENG
+ K=KENG(LK)
+ IUSE(K)=2
+ END DO
+
+C
+C Creates the new spheres
+C
+ NCOR=NCOR+1
+ XE(NCOR)=XEN
+ YE(NCOR)=YEN
+ ZE(NCOR)=ZEN
+ RE(NCOR)=REN
+ IUSE(NCOR)=6
+ DI(NCOR)=RIN
+
+ 603 CONTINUE
+
+ 602 CONTINUE
+
+
+ IF(NCOR.GT.MC)THEN
+ WRITE(6,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED'
+ STOP
+ END IF
+
+ NGE=NGE+1
+
+ IF(NCOR.NE.NL2) THEN
+C Mark spheres with area zero
+ CALL MZERO5(NATOM,NCOR,NL2,NDIV,LPR)
+ IF(NCOR.NE.NL2) THEN
+ NL1=NL2+1
+ NL2=NCOR
+ GO TO 600
+ END IF
+ END IF
+
+ IF(LPR)THEN
+ WRITE(6,'(A,I10)')' Number of generations =',NGE
+ END IF
+
+ RETURN
+ END
+C
+ SUBROUTINE BULK(NATOM,NCOR,NDIV,OFAC,RD,LPR)
+C ----------------------------------------------------------------
+C This subroutine creates new spheres
+C ----------------------------------------------------------------
+ IMPLICIT NONE
+ LOGICAL LPR
+ INTEGER*2 IUSE
+
+ INTEGER*4 I
+ INTEGER*4 J
+ INTEGER*4 K,KK,KENG
+ INTEGER*4 L,L1,LK,LL
+ INTEGER*4 MC
+ INTEGER*4 NATOM,NCOR,NEK,NGE,NDIV,NL1,NL2,NTRI,NENG
+ INTEGER*4 SC
+ INTEGER*4 ULL
+
+ REAL*4 DD,DI
+ REAL*4 FC,FC1
+ REAL*4 OFAC,OFACT
+ REAL*4 RD,RE,REI,REJ,REK,REN,RNK2
+ REAL*4 RIJ,RIK,RIN
+ REAL*4 TEST
+ REAL*4 XC1,XE,XEN,XPN
+ REAL*4 YC1,YE,YEN,YPN
+ REAL*4 ZC1,ZE,ZEN,ZPN
+
+ REAL*8 CV
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+
+ DIMENSION DI(MC),SC(MC),KENG(MC)
+
+
+ IF(LPR)WRITE(6,'(/A)')' ===> Start Subroutine BULK '
+
+ OFACT=1.0E0-OFAC*2.0E0
+
+ NTRI=60*4**(NDIV-1)
+ NGE=0
+
+ NL1=2
+ NL2=NCOR
+
+ 600 CONTINUE
+C
+C Loop to select the first sphere of the pair.
+ DO 602 I=NL1,NL2
+ IF(IUSE(I).LE.4) GO TO 602
+ REI=RE(I)
+
+ DO J=1,NCOR
+ DI(J)=SQRT( (XE(I)-XE(J)) * (XE(I)-XE(J)) +
+ & (YE(I)-YE(J)) * (YE(I)-YE(J)) +
+ & (ZE(I)-ZE(J)) * (ZE(I)-ZE(J)) )
+ END DO
+C
+C Loop to select the second sphere of the pair.
+
+ DO 603 J=1,I-1
+ IF(IUSE(J).LE.4)GO TO 603
+ REJ=RE(J)
+ RIJ= DI(J)
+C
+C If the solvent can pass through the pair this pair is discarded
+
+ IF(RIJ.GE.(RD+RD+REI+REJ)) GO TO 603
+C
+C Test of overlapping and assignment of the radius of the new sphere
+
+ IF(REI.GT.REJ)THEN
+ TEST=REI+REJ*OFACT
+ IF(RIJ.LT.TEST)GO TO 603
+ REN=REI
+ ELSE
+ TEST=REJ+REI*OFACT
+ IF(RIJ.LT.TEST)GO TO 603
+ REN=REJ
+ END IF
+C
+C Computes coordinates of the new sphere
+
+ FC=(RIJ-REJ+REI)/(RIJ+REJ-REI)
+ FC1=FC+1.0E0
+ XEN=(XE(I)+FC*XE(J))/FC1
+ YEN=(YE(I)+FC*YE(J))/FC1
+ ZEN=(ZE(I)+FC*ZE(J))/FC1
+ RIN=(RIJ-REJ+REI)*0.5E0
+
+C
+C Test of overlapping for the new sphere
+
+ NENG=0
+ DO 604 K=1,NCOR
+
+ RIK=DI(K)
+
+ IF(RIK.GE.(RIN+REN+RE(K))) GO TO 604
+
+ IF(IUSE(K).LE.3) GO TO 604
+
+ RNK2 = (XEN-XE(K)) * (XEN-XE(K)) +
+ & (YEN-YE(K)) * (YEN-YE(K)) +
+ & (ZEN-ZE(K)) * (ZEN-ZE(K))
+
+ REK=RE(K)
+
+ IF(RNK2.GE.((REK+REN)*(REK+REN))) GO TO 604
+
+ TEST=(REN-REK)*(REN-REK)
+ IF(RNK2.LE.TEST)THEN
+
+ IF(REN.GT.REK)THEN
+ IF(TEST.LT.4.0E-4) GO TO 603
+ NENG=NENG+1
+ KENG(NENG)=K
+ GO TO 604
+ ELSE
+ GO TO 603
+ END IF
+
+ END IF
+
+ TEST=REK+REN*OFACT
+ IF(TEST.LT.0.0E0) GO TO 604
+ TEST=TEST*TEST
+ IF(RNK2.LE.TEST)GO TO 603
+
+ 604 CONTINUE
+C
+C Find spheres that are overlapped with the new sphere
+C Use radius of the sphere plus RD
+C
+ NEK=0
+ DO K=1,NATOM
+
+ IF(IUSE(K).GE.2)THEN
+ DD= (XEN-XE(K))*(XEN-XE(K)) +
+ & (YEN-YE(K))*(YEN-YE(K)) +
+ & (ZEN-ZE(K))*(ZEN-ZE(K))
+
+ TEST=(REN+RD+RD+RE(K))*(REN+RD+RD+RE(K))
+
+ IF(DD.LT.TEST)THEN
+ NEK=NEK+1
+ SC(NEK)=K
+ END IF
+
+ END IF
+
+ END DO
+
+
+C
+C Determine if the new sphere has accessible surface area zero.
+
+ ULL=1
+ DO 3 L=1,NTRI
+ XPN=XC1(L)*(REN+RD)+XEN
+ YPN=YC1(L)*(REN+RD)+YEN
+ ZPN=ZC1(L)*(REN+RD)+ZEN
+
+ L1=ULL
+ DO LL=L1,NEK
+ ULL=LL
+ K=SC(LL)
+ DD=(XPN-XE(K))*(XPN-XE(K)) +
+ & (YPN-YE(K))*(YPN-YE(K)) +
+ & (ZPN-ZE(K))*(ZPN-ZE(K))
+ TEST=(RE(K)+RD)*(RE(K)+RD)
+ IF(DD.LT.TEST)GO TO 3
+ END DO
+
+ DO LL=1,L1-1
+ ULL=LL
+ K=SC(LL)
+ DD=(XPN-XE(K))*(XPN-XE(K)) +
+ & (YPN-YE(K))*(YPN-YE(K)) +
+ & (ZPN-ZE(K))*(ZPN-ZE(K))
+ TEST=(RE(K)+RD)*(RE(K)+RD)
+ IF(DD.LT.TEST)GO TO 3
+ END DO
+
+ GO TO 603
+
+ 3 CONTINUE
+
+C
+C Marks spheres that are engulfed by the new sphere
+C
+ DO LK=1,NENG
+ K=KENG(LK)
+ IUSE(K)=2
+ END DO
+
+C
+C Save information about the new sphere
+C
+ NCOR=NCOR+1
+ XE(NCOR)=XEN
+ YE(NCOR)=YEN
+ ZE(NCOR)=ZEN
+ RE(NCOR)=REN
+ IUSE(NCOR)=6
+ DI(NCOR)=RIN
+
+ 603 CONTINUE
+
+ 602 CONTINUE
+
+ IF(NCOR.GT.MC)THEN
+ WRITE(6,'(A)')' %-ERROR-% DIMENSION. TOO MANY SPHERES CREATED'
+ STOP
+ END IF
+
+
+C Compute number of generations
+ NGE=NGE+1
+
+C Check if there are new spheres
+ IF(NCOR.NE.NL2) THEN
+C Mark spheres with area zero
+ CALL MZERO5(NATOM,NCOR,NL2,NDIV,LPR)
+ IF(NCOR.NE.NL2) THEN
+ NL1=NL2+1
+ NL2=NCOR
+ GO TO 600
+ END IF
+ END IF
+
+C Write
+C Number of generations
+ IF(LPR)THEN
+ WRITE(6,'(A,I10)')' Number of generations =',NGE
+ END IF
+
+
+ RETURN
+ END
+C
+
+C
+ SUBROUTINE MZERO5(NATOM,NCOR,NL2,NDIV,LPR)
+C ----------------------------------------------------------------
+C This discards spheres(IUSE=2) engulfed by another
+C Marks (IUSE=4) the spheres with total area zero.
+C ----------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR,CHECK
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,J,K
+ INTEGER*4 MC
+ INTEGER*4 L,LL,L1
+ INTEGER*4 NATOM,NCOR,NDIV,NEJ,NEW,NI,NL2,NTRI,NZERO
+ INTEGER*4 SC
+ INTEGER*4 ULL
+
+ REAL*4 DD
+ REAL*4 RE,REI
+ REAL*4 TEST
+ REAL*4 XE,XEI,XC1,XP
+ REAL*4 YE,YEI,YC1,YP
+ REAL*4 ZE,ZEI,ZC1,ZP
+
+ REAL*8 CV
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+
+
+ DIMENSION SC(MC),CHECK(MC)
+
+ IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine MZERO5'
+
+C
+C Discard Spheres that have been engulfed by another (iuse=2)
+ J=0
+ K=0
+ DO I=NATOM+1,NCOR
+ NI=I-J
+ XE(NI)=XE(I)
+ YE(NI)=YE(I)
+ ZE(NI)=ZE(I)
+ RE(NI)=RE(I)
+ IUSE(NI)=IUSE(I)
+
+ IF(IUSE(I).EQ.2) THEN
+ J=J+1
+ IF(I.LE.NL2)THEN
+ K=K+1
+ END IF
+ END IF
+
+ END DO
+
+ NEW=NCOR-NL2
+ NCOR=NCOR-J
+ NL2=NL2-K
+
+C Print information about spheres discarded
+ IF(LPR)THEN
+ WRITE(6,'(A,I7)')' New spheres in last generation =',NEW
+ NEW=NEW-(J-K)
+ WRITE(6,'(A,I7)')' Final new spheres in last generation =',NEW
+ WRITE(6,'(A,I7)')' Spheres discarded (engulfed) =',J
+ END IF
+
+C Find spheres with zero area.
+ NZERO=0
+ NTRI=60*4**(NDIV-1)
+
+ DO I=1,NL2
+ CHECK(I)=.FALSE.
+ END DO
+
+ DO I=NL2+1,NCOR
+ CHECK(I)=.FALSE.
+ IF(IUSE(I).GT.4)CHECK(I)=.TRUE.
+ END DO
+
+C
+C Start
+C
+ DO 5 I=NCOR,1,-1
+ IF(CHECK(I))THEN
+
+ XEI=XE(I)
+ YEI=YE(I)
+ ZEI=ZE(I)
+ REI=RE(I)
+
+C Find spheres that overlap sphere I.
+C
+ NEJ=0
+ DO 7 J=1,NCOR
+ IF(IUSE(J).GE.3)THEN
+
+ DD=(XEI-XE(J))*(XEI-XE(J)) +
+ & (YEI-YE(J))*(YEI-YE(J)) +
+ & (ZEI-ZE(J))*(ZEI-ZE(J))
+ TEST=(REI+RE(J))*(REI+RE(J))
+
+ IF(DD.LT.TEST)THEN
+ IF(I.NE.J)THEN
+
+ NEJ=NEJ+1
+ SC(NEJ)=J
+
+ END IF
+ END IF
+
+ END IF
+
+ 7 CONTINUE
+C
+C Mark spheres that should be checked
+C
+ IF(I.GT.NL2)THEN
+ DO LL=1,NEJ
+ J=SC(LL)
+ IF(IUSE(J).GT.4)CHECK(J)=.TRUE.
+ END DO
+ END IF
+
+C
+C Determine if the sphere I has area zero
+ ULL=1
+ DO 4 L=1,NTRI
+ XP=XC1(L)*REI+XEI
+ YP=YC1(L)*REI+YEI
+ ZP=ZC1(L)*REI+ZEI
+
+ L1=ULL
+ DO LL=L1,NEJ
+ ULL=LL
+ J=SC(LL)
+ DD=(XP-XE(J))*(XP-XE(J)) +
+ & (YP-YE(J))*(YP-YE(J)) +
+ & (ZP-ZE(J))*(ZP-ZE(J))
+ TEST=RE(J)*RE(J)
+ IF(DD.LT.TEST) GO TO 4
+ END DO
+
+ DO LL=1,L1-1
+ ULL=LL
+ J=SC(LL)
+ DD=(XP-XE(J))*(XP-XE(J)) +
+ & (YP-YE(J))*(YP-YE(J)) +
+ & (ZP-ZE(J))*(ZP-ZE(J))
+ TEST=RE(J)*RE(J)
+ IF(DD.LT.TEST) GO TO 4
+ END DO
+
+ GO TO 5
+
+ 4 CONTINUE
+
+ IUSE(I)=4
+ NZERO=NZERO+1
+
+ END IF
+ 5 CONTINUE
+
+
+
+ IF(LPR)THEN
+ WRITE(6,'(A,I7)')' Spheres marked with zero area =',NZERO
+ END IF
+
+ RETURN
+ END
+C
+
+C
+ SUBROUTINE CLEAN5(NATOM,NCOR,NDIV,LPR)
+C ----------------------------------------------------------------
+C This discard the spheres of area zero that are not needed for
+C the computation of the surface.
+C ----------------------------------------------------------------
+ IMPLICIT NONE
+
+ LOGICAL LPR,USEFUL
+
+ INTEGER*2 IUSE
+
+ INTEGER*4 I,J
+ INTEGER*4 MC
+ INTEGER*4 L,LJ,L1
+ INTEGER*4 NATOM,NCOR,NDIV,NEJ,NI,NTRI
+ INTEGER*4 SC
+ INTEGER*4 ULJ
+
+ REAL*4 DD
+ REAL*4 RE,REI
+ REAL*4 TEST
+ REAL*4 XE,XEI,XC1,XP
+ REAL*4 YE,YEI,YC1,YP
+ REAL*4 ZE,ZEI,ZC1,ZP
+
+ REAL*8 CV
+
+ PARAMETER (MC=100000)
+
+ COMMON/CSFE/XE(MC),YE(MC),ZE(MC),RE(MC),IUSE(MC)
+ COMMON/POLI/CV(32,3),XC1(15360),YC1(15360),ZC1(15360)
+
+ DIMENSION SC(MC),USEFUL(MC)
+
+ IF(LPR)WRITE(6,'(/A)')' ==> Start subroutine CLEAN5 '
+
+ NTRI=60*4**(NDIV-1)
+
+
+ DO I=1,NATOM
+ USEFUL(I)=.TRUE.
+ END DO
+
+ DO I=NATOM+1,NCOR
+ IF(IUSE(I).NE.4)THEN
+ USEFUL(I)=.TRUE.
+ ELSE
+ USEFUL(I)=.FALSE.
+ END IF
+ END DO
+
+ DO I=1,NCOR
+ IF(IUSE(I).GE.4)THEN
+ XEI=XE(I)
+ YEI=YE(I)
+ ZEI=ZE(I)
+ REI=RE(I)
+
+C Find spheres that overlap sphere I.
+ NEJ=0
+ DO J=1,NCOR
+ IF(IUSE(J).GE.3)THEN
+
+ DD=(XEI-XE(J))*(XEI-XE(J)) +
+ & (YEI-YE(J))*(YEI-YE(J)) +
+ & (ZEI-ZE(J))*(ZEI-ZE(J))
+ TEST=(REI+RE(J))*(REI+RE(J))
+
+ IF(DD.LT.TEST)THEN
+ IF(I.NE.J)THEN
+ NEJ=NEJ+1
+ SC(NEJ)=J
+ END IF
+ END IF
+
+ END IF
+ END DO
+
+C Find spheres that are needed to discard the triangle L
+ ULJ=1
+ DO 40 L=1,NTRI
+ XP=XC1(L)*REI+XEI
+ YP=YC1(L)*REI+YEI
+ ZP=ZC1(L)*REI+ZEI
+
+C Among the useful spheres
+ L1=ULJ
+ DO LJ=L1,NEJ
+ ULJ=LJ
+ J=SC(LJ)
+ IF(USEFUL(J))THEN
+ DD=(XP-XE(J))*(XP-XE(J)) +
+ & (YP-YE(J))*(YP-YE(J)) +
+ & (ZP-ZE(J))*(ZP-ZE(J))
+ TEST=RE(J)*RE(J)
+
+ IF(DD.LT.TEST) GO TO 40
+
+ END IF
+ END DO
+
+ DO LJ=1,L1-1
+ ULJ=LJ
+ J=SC(LJ)
+ IF(USEFUL(J))THEN
+ DD=(XP-XE(J))*(XP-XE(J)) +
+ & (YP-YE(J))*(YP-YE(J)) +
+ & (ZP-ZE(J))*(ZP-ZE(J))
+ TEST=RE(J)*RE(J)
+
+ IF(DD.LT.TEST) GO TO 40
+
+ END IF
+ END DO
+
+C Among the not useful
+ DO LJ=1,NEJ
+ ULJ=LJ
+ J=SC(LJ)
+ IF(.NOT.USEFUL(J))THEN
+ DD=(XP-XE(J))*(XP-XE(J)) +
+ & (YP-YE(J))*(YP-YE(J)) +
+ & (ZP-ZE(J))*(ZP-ZE(J))
+ TEST=RE(J)*RE(J)
+
+ IF(DD.LT.TEST)THEN
+ USEFUL(J)=.TRUE.
+ GO TO 40
+ END IF
+
+ END IF
+ END DO
+
+
+
+ 40 CONTINUE
+ END IF
+ END DO
+
+C Discard spheres totally inside of others
+ J=0
+ DO I=NATOM+1,NCOR
+ NI=I-J
+ XE(NI)=XE(I)
+ YE(NI)=YE(I)
+ ZE(NI)=ZE(I)
+ RE(NI)=RE(I)
+ IUSE(NI)=IUSE(I)
+
+ IF(.NOT.USEFUL(I)) THEN
+ J=J+1
+ END IF
+
+ END DO
+
+ NCOR=NCOR-J
+
+ IF(LPR)THEN
+ WRITE(6,'(A,I7)')' Spheres discarded (not useful) =',J
+ END IF
+
+ RETURN
+ END
diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
index a98ba1ad3a..a24de7caff 100644
--- a/src/solvation/hnd_coschg.F
+++ b/src/solvation/hnd_coschg.F
@@ -445,10 +445,22 @@ C> "Envelope theorems for arbitrary choice sets",
C> Econometrica (2002) 70, 583-601, DOI:
C>
C> 10.1111/1468-0262.00296.
+C>
+C> [10] A. Klamt, V. Jonas, T. Burger, J. C. W. Lohrenz,
+C> "Refinement and Parametrization of COSMO-RS",
+C> J. Phys. Chem. A (1998) 102, 1089-5639, DOI:
+C>
+C> 10.1021/jp980017s.
+C>
+C> [11] A. Klamt, V. Jonas,
+C> "Treatment of the outlying charge in continuum solvation models",
+C> J. Chem. Phys. (1996) 105, pp 9972–9981, DOI:
+C>
+C> 10.1063/1.472829.
C>
subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
& efcc,efcs,msrf,efcz,efczz,efciat,ratm,
- & ecos,cosmo_file_in)
+ & ecos,egas,esol,cosmo_file_in)
implicit none
#include "errquit.fh"
#include "global.fh"
@@ -489,11 +501,15 @@ c
double precision ratm(nat) !< [Input] the atom radii
double precision ecos !< [Output] the energy contribution due to
!< the COSMO charges
+ double precision egas !< [Input] the total gas energy
+ double precision esol !< [Input] the total solvated energy
logical status
logical do_cosmo_file
+ integer cosmo_cavity
c
logical dbug,more,out,direct,noall,all,elec,nucl,iefc_done
character*16 at_tag
+ character*255 cosmo_info
integer istrlen
character*255 cosmo_file_in
character*(nw_max_path_len) cosmo_file
@@ -528,13 +544,13 @@ c integer cosmo_sccor ! do correction?
integer nodcmp ! flag specifying how to handle errors
integer need ! the amount of memory needed
c
- integer l_epot, l_xyzpt, l_zanpt ! memory handles
- integer k_epot, k_xyzpt, k_zanpt ! memory offsets
+ integer l_epot, l_xyzpt, l_zanpt, l_costag ! memory handles
+ integer k_epot, k_xyzpt, k_zanpt, k_costag ! memory offsets
c
double precision charge ! the total QM region charge
double precision chgnuc ! the total nuclear charge
integer nelec ! the total number of electrons
- double precision chgfac ! scale factor for COSMO charges
+ double precision chgfac, chgfacn, chgface ! scale factor for COSMO charges
double precision chgcos ! the total COSMO surface charge
double precision chgcvg ! the convergence of the COSMO charges
double precision chgina ! the inv(A) COSMO charge
@@ -556,7 +572,6 @@ c
double precision solnrg ! solvation energy
double precision dlambda ! lambda (surface charge correction)
double precision elambda ! lambda dependent energy term
- double precision ecos2
double precision pi
double precision zero, pt5, one, two ! constants
data zero /0.0d+00/
@@ -719,9 +734,11 @@ c
& call errquit('hnd_coschg: ma failed',911,MA_ERR)
if (.not. ma_push_get(mt_dbl,nat,'zan pnt',l_zanpt,k_zanpt))
& call errquit('hnd_coschg: ma failed',911,MA_ERR)
+ if (.not. ma_push_get(mt_byte,nat*16,'tags',l_costag,k_costag))
+ & call errquit('hnd_coschg: k_costag failed',911,MA_ERR)
do iat=1,nat
- if(.not.geom_cent_get(geom,iat,at_tag,dbl_mb(k_xyzpt+3*(iat-1)),
- & dbl_mb(k_zanpt+iat-1))) call
+ if(.not.geom_cent_get(geom,iat,byte_mb(k_costag+16*(iat-1)),
+ & dbl_mb(k_xyzpt+3*(iat-1)),dbl_mb(k_zanpt+iat-1))) call
& errquit('hnd_coschg: geom_cent_get',911,GEOM_ERR)
enddo ! iat
c
@@ -1005,9 +1022,11 @@ c
else if (nucl) then
errcos=chgnuc-chgcos
chgfac=chgnuc/chgcos
+ chgfacn = chgfac
else if (elec) then
errcos=-dble(nelec)-chgcos
chgfac=-dble(nelec)/chgcos
+ chgface = chgfac
endif
call dscal(nefc,chgfac,dbl_mb(ieq),1)
else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
@@ -1042,6 +1061,23 @@ c
enddo
endif
c
+c ----- update potentials due to outlying charge correction
+c
+ if (cosmo_sccor.ne.COSMO_SCCOR_NO.and.cosmo_ptcor) then
+c If outlying charge corrections have been applied, the total
+c potential should be updated, pot = -A*q, see Eq. 12 of Ref. [11].
+c
+c The total potential is stored at i10, total point charges at i20.
+ call hnd_cosaxd(nat,dbl_mb(i20),dbl_mb(i10),nefc,efcc,
+ + efcs,efczz,efciat,ratm)
+c The nuclear potential should not be changed by the outlying
+c charges, so the elec potential should be adjusted.
+c Elec potential (i12) = total (i10) - nuc (i11)
+ do ief=1,nefc
+ dbl_mb(ief+i12-1) = dbl_mb(ief+i10-1) - dbl_mb(ief+i11-1)
+ enddo
+ endif
+c
c ----- charge screening due to the dielectric medium -----
c
c ----- set screening factor -----
@@ -1106,6 +1142,13 @@ c surface charge corrections are used the results should be
c identical. If surface charge corrections are employed using
c scaling factors or Lagrangian multipliers then additional
c correction terms are needed to ensure the expressions agree.
+c
+c A consistent correction is to recalculate the total potential
+c with the corrected charges (see Ref. [11] and cosmo_ptcor above).
+c After that, adjust the elec potential accordingly, with a
+c constant nuclear potential. This makes both formulations
+c agree and also makes scale and Lagrangian corrections
+c to produce similar results, elambda must be disregarded.
c
call hnd_cos_energy(nat,nefc,chgfac,efcc,efcs,efcz,efczz,efciat,
& ratm,dbl_mb(k_xyzpt),dbl_mb(k_zanpt),
@@ -1131,22 +1174,22 @@ c
allefc = ddot(nefc,efcz,1,dbl_mb(i10),1)
atmefc = ddot(nefc,efcz,1,dbl_mb(i11),1)
elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1)
- solnrg= pt5* allefc + elambda
+c solnrg= pt5* allefc + elambda
+ solnrg = pt5*allefc
+ ecos = pt5*(atmefc-elcefc)
c COSMO contribution Alternative 2 (Ref.[1] Eq.(11))
c ecos = pt5*(atmefc-elcefc)+elambda
- if (do_cosmo_smd) then
- ecos = pt5*(atmefc-elcefc)
- else
-c ecos = efcefc + atmefc
- ecos = pt5*(atmefc-elcefc) + elambda
- endif
+c add lagrangian multiplier correction to the energy
+c when the potential is not corrected
+c
+ if(.not.cosmo_ptcor) ecos=ecos+elambda
if (oprint_energies) then
write(luout,*)'Alternative 2'
write(luout,9991) atmefc
write(luout,9990) elcefc
- write(luout,9989) allefc
write(luout,9988) solnrg
+ write(luout,9989) allefc
write(luout,9994) ecos
endif
@@ -1223,6 +1266,8 @@ c
if (.not. rtdb_get(rtdb,'cosmo:do_cosmo_file',mt_log,1,
$ do_cosmo_file)) do_cosmo_file=.false.
if (do_cosmo_file) then
+ if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1,
+ $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW
cosmo_file_in = "cosmo"
call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file)
call util_file_name_resolve(cosmo_file,.false.)
@@ -1235,37 +1280,78 @@ c
write(*,*) "printing cosmo file for COSMO-RS/SAC",
+ cosmo_file
end if
+ if (rtdb_get(rtdb,'cosmo:info',mt_byte,255,cosmo_info))
+ + write(fn,"(a)") '# ' // trim(cosmo_info)
write(fn,"(a)") "$cosmo"
- write(fn,*) " epsilon= ", dielec
- write(fn,*) " rsolv= ", rsolv
+ write(fn,"(a,f6.3)") " screen= ", screen
+ if(screen.eq.one) then
+ write(fn,*) " epsilon= infinity"
+ else
+ write(fn,"(a,f6.3)") " epsilon= ", dielec
+ endif
+ if(cosmo_cavity.eq.COSMO_CAVITY_SES) then
+ write(fn,*) " cavity= SES"
+ write(fn,"(a,f6.3)") " rsolv= ", rsolv
+ else
+ write(fn,*) " cavity= vdW"
+ endif
+ if(do_cosmo_model.eq.DO_COSMO_YK) then
+ write(fn,*) " model= YK"
+ write(fn,"(a,f6.3)") " zeta= ", zeta
+ else
+ write(fn,*) " model= KS"
+ endif
+ if (cosmo_sccor.eq.COSMO_SCCOR_NO) then
+ write(fn,*) " charge_correction= no"
+ else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
+ write(fn,*) " charge_correction= lagrangian"
+ else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
+ write(fn,*) " charge_correction= scale"
+ write(fn,"(a,f12.9)") " charge_corr_elec= ", chgface
+ write(fn,"(a,f12.9)") " charge_corr_nucl= ", chgfacn
+ end if
c
write(fn,"(a)") "$cosmo_data"
- write(fn,*) " nps= ", nefc
- write(fn,*) " area= ", srfmol/(cau2ang**2)
- write(fn,*) " volume= ", volmol/(cau2ang**3)
+ write(fn,"(a,i6)") " nps= ", nefc
+ write(fn,"(a,f10.2)") " area= ", srfmol/(cau2ang**2)
+ write(fn,"(a,f10.2)") " volume= ", volmol/(cau2ang**3)
c
write(fn,"(a)") "$coord_rad"
write(fn,"(a)") "#atom x y z [a.u.] element radius [A]"
do i = 1,nat
- write(fn,*) i,
+ call util_set_ma_char_arrays(16,
+ + byte_mb(k_costag+16*(i-1)),at_tag)
+ write(fn,"(i6,3f15.9,2x,a,f6.3)") i,
+ dbl_mb(k_xyzpt +3*(i-1)),
+ dbl_mb(k_xyzpt+1+3*(i-1)),
+ dbl_mb(k_xyzpt+2+3*(i-1)),
- + int(dbl_mb(k_zanpt+i-1)),
+ + at_tag,
+ ratm(i)*cau2ang
enddo ! i
-c
+c
+ write(fn,"(a)") "$energy"
+ if(dabs(egas).gt.0d0)
+ + write(fn,"(a,f18.10)") " total_gas= ", egas
+ if(dabs(esol).gt.0d0)
+ + write(fn,"(a,f18.10)") " total_solvated= ", esol
+c
+c Dielectric energy = 0.5 * sum(potential_i * q_i), Eq. (5) of Ref. [10].
+c This energy is expected to correlate well with the solvation energy.
+ write(fn,"(a,f18.10)") " diel= ", pt5*allefc
+c
write(fn,"(a)") "$segment_information"
- write(fn,"(a)") "# n atom x y z charge area charge/area"
- write(fn,"(a)") "# coordinates [a.u.], area [A2]"
+ write(fn,"(a)")
+ + "# n atom x y z charge area charge/area potential"
+ write(fn,"(a)")
+ + "# coordinates and potential [a.u.], area [A2]"
do ief=1,nefc
efcsi = efcs(ief)*(cau2ang**2)
if (do_cosmo_model.eq.DO_COSMO_YK)
+ efcsi = msrf(ief)*(cau2ang**2)
-
- write(fn,*) ief, efciat(ief),
+ write(fn,"(2i6,7f15.9)") ief, efciat(ief),
+ efcc(1,ief), efcc(2,ief), efcc(3,ief),
- + efcz(ief), efcsi, efcz(ief)/efcsi
+ + efcz(ief), efcsi, efcz(ief)/efcsi,
+ + dbl_mb(i10+ief-1)
end do
close(fn)
end if
diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F
index 529048dec0..b8301b6424 100644
--- a/src/solvation/hnd_cosmo_lib.F
+++ b/src/solvation/hnd_cosmo_lib.F
@@ -190,6 +190,8 @@ c
double precision wleb(mxfac)
double precision energy
c
+ integer cosmo_cavity
+ double precision mfactor
logical oprint_out
logical oprint_more
logical oprint_debug
@@ -204,6 +206,11 @@ c
D (ga_nodeid().eq.0)
oprint_more = util_print("cosmo_cossrf_more",print_never).and.
D (ga_nodeid().eq.0)
+c
+ if (.not. rtdb_get(rtdb,'cosmo:cavity',mt_int,1,
+ $ cosmo_cavity)) cosmo_cavity=COSMO_CAVITY_VDW
+ if (.not. rtdb_get(rtdb,'cosmo:mfactor',mt_dbl,1,
+ $ mfactor)) mfactor=1.d0
c
c ----- approximate sphere with segments and points -----
c
@@ -267,7 +274,8 @@ c
if(radius(iat).eq.0.0d0) then
ratm(iat)=0.0d0
else
- if (do_cosmo_model.eq.DO_COSMO_KS) then
+ if (do_cosmo_model.eq.DO_COSMO_KS.and.
+ + cosmo_cavity.ne.COSMO_CAVITY_SES) then
ratm(iat)=(radius(iat)+rsolv)/cau2ang
else
ratm(iat)=radius(iat)/cau2ang
@@ -280,8 +288,8 @@ c
call hnd_cossas(nat,xyzatm,ratm,mxatm,
1 nspa,nppa,xyzspa,ijkspa,
- 2 nseg,nfac,xyzseg,ijkseg,insseg,
- 3 numpps,xyzff,wleb,mxfac,geom,rtdb)
+ 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps,
+ 3 xyzff,wleb,mxfac,geom,cosmo_cavity,mfactor,rtdb)
c
return
9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6)
@@ -373,9 +381,9 @@ C> 10.1021/jp992097l.
C>
subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
1 nspa,nppa,xyzspa,ijkspa,
- 2 nseg,nfac,xyzseg,ijkseg,insseg,
- 3 numpps,xyzff,wleb,mxface,geom,
- 4 rtdb)
+ 2 nseg,nfac,xyzseg,ijkseg,insseg,numpps,
+ 3 xyzff,wleb,mxface,geom,cosmo_cavity,
+ 4 mfactor,rtdb)
implicit none
#include "cosmo_params.fh"
#include "errquit.fh"
@@ -424,15 +432,24 @@ c
integer numpps( mxface,mxatom)
double precision xyzff( mxface,mxatom)
double precision wleb( mxface)
- double precision zero, one
- data one /1.0d+00/
+ double precision zero, one, two
+ data zero/0.0d00/,one/1.0d00/,two/2.0d00/
integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
integer l_efclb, k_efclb, k_efciat, l_efciat
integer l_efczz, k_efczz
integer l_msrf,k_msrf
+c SES variables
+ integer cosmo_cavity
+ double precision mfactor, asum, dmin
+ real*4 ofac,rd,dvec,rmim
+ INTEGER*4 ndiv, gseg
+ double precision segarea(mxface)
+ integer segatom(mxface)
+ double precision garea, gvolume
+c
double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii
integer m,mfac,mseg
- integer nefc,iat,jat,npp,i,iseg,ifac,ief,ipp
+ integer nefc,iat,jat,npp,i,iseg,jseg,ifac,ief,ipp
integer l_dum1, l_dum2, l_attag, k_dum1, k_dum2, k_attag
character(len=16) aname
@@ -470,12 +487,22 @@ c
c
oprint_debug = util_print("cosmo_cossas_debug",print_debug).and.
D (ga_nodeid().eq.0)
+ dbug=oprint_debug
oprint_molsurf = util_print("cosmo_mol_surface",print_never).and.
D (ga_nodeid().eq.0)
pi = acos(-1.0d0)
c
if(ga_nodeid().eq.0) then
- write(luout,9999)
+ if(cosmo_cavity.eq.COSMO_CAVITY_SES) then
+ write(luout,8888)
+ else
+c YK model is currently using a vdW surface and not a SAS
+c as described in the original paper.
+c The KS model with a vdW cavity has a defect: it produces an
+c incomplete vdW surface, leaving solvent-excluded areas
+c open, small values of rsolv are needed.
+ write(luout,9999)
+ endif
endif
c
c ----- print atomic centers -----
@@ -483,11 +510,12 @@ c
if(ga_nodeid().eq.0) then
write(luout,9998)
do iat=1,nat
- if (do_cosmo_model.eq.DO_COSMO_KS) then
+ if (do_cosmo_model.eq.DO_COSMO_KS.and.
+ + cosmo_cavity.ne.COSMO_CAVITY_SES) then
write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat),
1 xyzatm(3,iat),
2 (ratm(iat)*cau2ang-rsolv)
- else if (do_cosmo_model.eq.DO_COSMO_YK) then
+ else
write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat),
1 xyzatm(3,iat),
2 (ratm(iat)*cau2ang)
@@ -669,7 +697,7 @@ c
c
enddo
c
- if(ga_nodeid().eq.0) then
+ if(ga_nodeid().eq.0.and.cosmo_cavity.ne.COSMO_CAVITY_SES) then
write(luout,9985) nseg,nfac
write(luout,9992)
do iat=1,nat
@@ -680,7 +708,7 @@ c
write(luout,9991) iat,nspa(iat),nppa(iat),npp
enddo
endif
- if(oprint_debug) then
+ if(oprint_debug.and.cosmo_cavity.ne.COSMO_CAVITY_SES) then
write(luout,9987)
do iat=1,nat
do iseg=1,nseg
@@ -701,6 +729,25 @@ c
endif
enddo
c
+c Construct a precise SES surface, using a modified GEPOL93.
+c
+ if (cosmo_cavity.eq.COSMO_CAVITY_SES) then
+c We are sending all arguments in A.U.
+ rd = rsolv/cau2ang
+ rmim = rd/2
+ ofac = 0.9 ! to reduce the concave regions
+ dvec = 1.0 ! segment vector direction, not relevant
+ if(.not.rtdb_get(rtdb,'cosmo:ndiv',mt_int,1,ndiv)) ndiv=2
+ call gepol('ESURF',.false.,.false.,.false.,.false.,'TIT',0,
+ & rmim,'','','',ofac,rd,ndiv,dvec,
+ & .true.,.false.,
+ & nat,ratm,xyzatm,mxface,
+ & gseg,xyzseg,segarea,segatom,srfmol,volmol,.false.)
+ nefc = gseg
+ nseg = gseg
+ end if
+c
+c
c Allocate memory for point charges
c
if(.not.ma_push_get(mt_dbl,nefc*3,'cosmo efcc',l_efcc,k_efcc))
@@ -736,6 +783,72 @@ c ----- save coordinates of surface points -----
c save segment surfaces
c save segment to atom mapping
c
+ if(cosmo_cavity.eq.COSMO_CAVITY_SES) then
+c Save gepol results, but keep the segments sorted by atom
+c so grad_hdn_cos can work properly.
+c
+c The minimum distance we will accept between 2 segments,
+c this is slight lower than the minimum distance for a rsolv sphere.
+ dmin = rsolv/cau2ang * 0.3 * mfactor
+ if (ndiv.eq.2) dmin = dmin/2.0
+ if (ndiv.ge.3) dmin = dmin/4.0
+c
+c Checking for overlapping segments to merge.
+ if (do_cosmo_model.ne.DO_COSMO_YK.and.
+ A dmin.gt.zero) then
+ iseg = 0
+ do while (iseg <= nseg)
+ iseg = iseg + 1
+ if(segarea(iseg).le.zero) cycle
+ do jseg=iseg+1,nseg
+ if(segarea(jseg).le.zero) cycle
+ dij=dist(
+ I xyzseg(1,iseg),xyzseg(2,iseg),xyzseg(3,iseg),
+ J xyzseg(1,jseg),xyzseg(2,jseg),xyzseg(3,jseg))
+ if(dij.lt.dmin) then
+c Accumulate the area at the centroid.
+ asum = segarea(iseg) + segarea(jseg)
+ do m=1,3
+ xyzseg(m,iseg) = (segarea(iseg)*xyzseg(m,iseg)+
+ + segarea(jseg)*xyzseg(m,jseg))/asum
+ end do
+ segarea(iseg) = asum;
+ segarea(jseg) = zero;
+c Start over, perhaps 3 or more segments should be merged
+ iseg = 0
+ exit
+ end if
+ end do
+ end do
+ endif
+c Add the segments sorted by atom.
+ ief = 0
+ do iat=1,nat
+ do iseg=1,nseg
+ if(iat.ne.segatom(iseg).or.segarea(iseg).le.zero) cycle
+c
+ ief = ief+1
+ dbl_mb(k_efcc+3*(ief-1)) =xyzseg(1,iseg)
+ dbl_mb(k_efcc+3*(ief-1)+1)=xyzseg(2,iseg)
+ dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg)
+
+ dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area
+ if (do_cosmo_model.eq.DO_COSMO_YK) then
+c Store the YK variables.
+ zetai=zeta/sqrt(segarea(iseg)) ! zetai=zeta/sqrt(dsurf)/ratm_real
+ zetaii=zetai*sqrt(2d0/pi)
+ xyzff(iseg,iat) = one ! no segments inside other spheres
+ dbl_mb(k_efcs+ief-1) = zetaii ! zetaii/xyzff(iseg,iat))
+ dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area
+ dbl_mb(k_efczz+ief-1) = zetai
+ end if
+c Atom map.
+ int_mb(k_efciat+ief-1) = iat
+ enddo
+ enddo
+ nefc = ief
+ nseg = nefc
+ else
srfmol=0d0
volmol=0d0
ief =0
@@ -805,6 +918,24 @@ c 775
enddo
endif
enddo
+c Volume is underestimated with the above method, let's use GEPOL
+c just to get a better volume estimate for the vdW cavity.
+c For the KS method the SES cavity should be used.
+ if (do_cosmo_model.eq.DO_COSMO_YK) then
+ rd = 0! no solvent
+ rmim = rd/2! dummy, not used
+ ofac = 0.9 ! dummy, not used
+ dvec = 1.0 ! segment vector direction, not relevant
+ ndiv = 1
+ call gepol('WSURF',.false.,.false.,.false.,.false.,'TIT',0,
+ & rmim,'','','',ofac,rd,ndiv,dvec,
+ & .true.,.false.,nat,ratm,xyzatm,mxface,
+ & gseg,xyzseg,segarea,segatom,
+ & garea,gvolume,.false.)
+ volmol = gvolume
+ endif
+c
+ endif
srfmol=srfmol*(cau2ang**2)
volmol=volmol*(cau2ang**3)
c
@@ -928,7 +1059,8 @@ c
& errquit('cosmo_cossas chop stack k_efcc failed',911,MA_ERR)
c
return
- 9999 format(/,1x,'solvent accessible surface',/,1x,26(1h-))
+ 9999 format(/,1x,' van der Waals surface ',/,1x,26(1h-))
+ 8888 format(/,1x,' solvent excluded surface ',/,1x,26(1h-))
9998 format(/,1x,'---------- ATOMIC COORDINATES (A.U.) ----------',
1 '-- VDWR(ANG.) --')
9997 format( 1x,i5,3f14.8,f10.3)
@@ -1794,13 +1926,13 @@ c
c
double precision allefc !< [Output] The total solute charge
!< density - COSMO charge interaction
- !< energy
+ !< energy (pot*q)
double precision atmefc !< [Output] The nuclear - COSMO charge
- !< interaction energy
+ !< interaction energy (Q*B*q)
double precision elcefc !< [Output] The electron - COSMO charge
!< interaction energy
double precision efcefc !< [Output] The COSMO charge - COSMO
- !< charge interaction energy
+ !< charge interaction energy (q'*A*q/2)
c
c
integer ief, jef !< Counters over COSMO charges
diff --git a/src/util/util_legal.F b/src/util/util_legal.F
index 8419cbcd02..3495d3fdf2 100644
--- a/src/util/util_legal.F
+++ b/src/util/util_legal.F
@@ -40,20 +40,24 @@ c
integer ibegin,iend,ilen,i
character*4096 newchr
integer maxno_authors,len_newchr
- parameter(maxno_authors=107)
+ parameter(maxno_authors=108)
character*64 name_author(maxno_authors)
data name_author/
+ 'E. Apra', 'E. J. Bylaska',
+ 'N. Govind', 'K. Kowalski',
+ + 'D. Mejia-Rodriguez',
+ + 'N. P. Bauman', 'A. Panyala',
+ + 'R. J. Harrison',
+ 'M. Valiev',
- + 'D. Mejia-Rodriguez', 'A. Kunitsa',
- + 'N. P. Bauman', 'A. Panyala',
+ 'W. A. de Jong', 'T. P. Straatsma', 'H. J. J. van Dam',
+ 'D. Wang', 'T. L. Windus',
- + 'J. Hammond', 'J. Autschbach','A. Woods',
+ + 'J. Hammond', 'J. Autschbach',
+ + 'R. de P. Soares',
+ + 'A. Kunitsa',
+ 'K. Bhaskaran-Nair',
+ 'J. Brabec','K. Lopata','S. A. Fischer','S. Krishnamoorthy',
+ 'M. Jacquelin',
+ + 'A. Woods',
+ 'W. Ma', 'M. Klemm', 'O. Villa', 'Y. Chen', 'V. Anisimov',
+ 'F. Aquino', 'S. Hirata', 'M. T. Hackler',
+ 'E. Hermes', 'L. Jensen', 'J. E. Moore', 'J. C. Becca',
@@ -61,7 +65,7 @@ c
+ 'M. Malagoli', 'A. Marenich', 'A. Otero-de-la-Roza',
+ 'J. Mullin', 'P. Nichols', 'R. Peverati', 'J. Pittner',
+ 'Y. Zhao', 'P.-D. Fan', 'A. Fonari', 'M. J. Williamson',
- + 'R. J. Harrison', 'J. R. Rehr',
+ + 'J. R. Rehr',
+ 'M. Dupuis', 'D. Silverstein', 'D. M. A. Smith',
+ 'J. Nieplocha', 'V. Tipparaju', 'M. Krishnan',
+ 'B. E. Van Kuiken', 'A. Vazquez-Mayagoitia',
diff --git a/travis/run_qas.sh b/travis/run_qas.sh
index 1a723e995e..086737db77 100755
--- a/travis/run_qas.sh
+++ b/travis/run_qas.sh
@@ -124,6 +124,7 @@ fi
fi
if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft
+ cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2cco2_opt
fi
if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co