From bb34c7d82293367793cbe6f0500a2cb4d1e0de2c Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Mon, 21 Feb 2011 21:52:24 +0000 Subject: [PATCH] small rohf gradient test that shows the movecs bug --- QA/tests/rohf_cn/rohf_cn.nw | 23 + QA/tests/rohf_cn/rohf_cn.out | 1119 ++++++++++++++++++++++++++++++++++ 2 files changed, 1142 insertions(+) create mode 100644 QA/tests/rohf_cn/rohf_cn.nw create mode 100644 QA/tests/rohf_cn/rohf_cn.out diff --git a/QA/tests/rohf_cn/rohf_cn.nw b/QA/tests/rohf_cn/rohf_cn.nw new file mode 100644 index 0000000000..832af96a35 --- /dev/null +++ b/QA/tests/rohf_cn/rohf_cn.nw @@ -0,0 +1,23 @@ +echo +start cn + +geometry +c 0 0 0 +n 0 0 1.13734 +end + +basis +* library sto-3g +end + +scf +direct + doublet +thresh 1d-9 +tol2e 1d-12 +rohf +end + +task scf gradient + +task scf gradient numerical diff --git a/QA/tests/rohf_cn/rohf_cn.out b/QA/tests/rohf_cn/rohf_cn.out new file mode 100644 index 0000000000..6a2f7bc6cc --- /dev/null +++ b/QA/tests/rohf_cn/rohf_cn.out @@ -0,0 +1,1119 @@ + argument 1 = rohf_cn.nw + + + +============================== echo of input deck ============================== +echo +start cn + +geometry +c 0 0 0 +n 0 0 1.13734 +end + +basis +* library sto-3g#6-31g* +end + +scf +direct + doublet +thresh 1d-9 +tol2e 1d-12 +rohf +end + +task scf gradient + +task scf gradient numerical +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 = gios.ornl.gov + program = /home/e8w/test4/nwchem/bin/LINUX64/nwchem + date = Mon Feb 21 16:50:22 2011 + + compiled = Mon_Feb_21_16:41:02_2011 + source = /home/e8w/test4/nwchem + nwchem branch = Development + input = rohf_cn.nw + prefix = cn. + data base = ./cn.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 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) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + C4V symmetry detected + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 c 6.0000 0.00000000 0.00000000 -0.61241385 + 2 n 7.0000 0.00000000 0.00000000 0.52492615 + + Atomic Mass + ----------- + + c 12.000000 + n 14.003070 + + + Effective nuclear repulsion energy (a.u.) 19.5416009795 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C4v + Group number 18 + Group order 8 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.13734 + + + XYZ format geometry + ------------------- + 2 + geometry + c 0.00000000 0.00000000 -0.61241385 + n 0.00000000 0.00000000 0.52492615 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 n | 1 c | 2.14926 | 1.13734 + ------------------------------------------------------------------------------ + number of included internuclear distances: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + n (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.91061690E+01 0.154329 + 1 S 1.80523120E+01 0.535328 + 1 S 4.88566020E+00 0.444635 + + 2 S 3.78045590E+00 -0.099967 + 2 S 8.78496600E-01 0.399513 + 2 S 2.85714400E-01 0.700115 + + 3 P 3.78045590E+00 0.155916 + 3 P 8.78496600E-01 0.607684 + 3 P 2.85714400E-01 0.391957 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c sto-3g 3 5 2s1p + n sto-3g 3 5 2s1p + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 10 + atoms = 2 + closed shells = 6 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = atomic + output vectors = ./cn.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c sto-3g 3 5 2s1p + n sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 6 + a2 0 + b1 0 + b2 0 + e 4 + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -90.79445720 + + Non-variational initial energy + ------------------------------ + + Total energy = -91.061215 + 1-e energy = -162.998991 + 2-e energy = 52.396175 + HOMO = -0.169181 + LUMO = 0.291362 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-09 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -90.9412565272 6.94D-01 3.56D-01 0.0 + 2 -90.9788632013 9.98D-02 4.92D-02 0.1 + ga_iter_lsolve: convergence stagnant ... aborting solve + + Disabled NR: increased maxiter to 40 + + 3 -90.9889742412 2.32D-01 1.64D-01 0.1 + 4 -90.9930794205 1.40D-01 9.75D-02 0.1 + 5 -90.9951969745 3.41D-02 1.58D-02 0.1 + 6 -90.9952720513 1.27D-02 8.03D-03 0.2 + 7 -90.9952819260 5.81D-03 3.97D-03 0.2 + 8 -90.9952841694 2.84D-03 2.09D-03 0.2 + 9 -90.9952843330 8.58D-05 4.90D-05 0.2 + 10 -90.9952843334 3.27D-05 2.32D-05 0.2 + 11 -90.9952843334 4.73D-06 3.34D-06 0.3 + 12 -90.9952843335 2.34D-06 1.12D-06 0.3 + 13 -90.9952843335 2.05D-06 1.27D-06 0.3 + 14 -90.9952843335 7.45D-07 5.59D-07 0.3 + 15 -90.9952843335 2.66D-07 1.69D-07 0.3 + 16 -90.9952843335 1.35D-07 6.08D-08 0.3 + 17 -90.9952843335 6.91D-08 3.75D-08 0.3 + 18 -90.9952843335 4.79D-08 2.41D-08 0.3 + 19 -90.9952843335 2.38D-08 1.45D-08 0.4 + 20 -90.9952843335 1.15D-08 5.03D-09 0.4 + 21 -90.9952843335 7.65D-09 5.00D-09 0.4 + 22 -90.9952843335 3.34D-09 2.38D-09 0.4 + 23 -90.9952843335 5.83D-10 3.21D-10 0.4 + + + Final ROHF results + ------------------ + + Total SCF energy = -90.995284333453 + One-electron energy = -162.139408904715 + Two-electron energy = 51.602523591796 + Nuclear repulsion energy = 19.541600979467 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + Final eigenvalues + ----------------- + + 1 + 1 -15.4039 + 2 -11.1055 + 3 -1.2056 + 4 -0.5403 + 5 -0.4616 + 6 -0.4616 + 7 -0.2415 + 8 0.3490 + 9 0.3490 + 10 1.1887 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.110551D+01 Symmetry=a1 + MO Center= -1.4D-17, -1.9D-18, -6.1D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993409 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.205589D+00 Symmetry=a1 + MO Center= -9.0D-17, 4.6D-16, 9.1D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.629988 2 N s 2 0.359514 1 C s + 10 -0.231029 2 N pz 5 0.206740 1 C pz + 6 -0.203560 2 N s 1 -0.164693 1 C s + + Vector 4 Occ=2.000000D+00 E=-5.402766D-01 Symmetry=a1 + MO Center= -3.5D-16, 3.5D-16, 6.1D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751855 2 N s 10 0.602475 2 N pz + 2 -0.474523 1 C s 6 -0.154155 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.616374D-01 Symmetry=e + MO Center= -9.4D-16, -3.4D-17, 4.9D-03, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.647880 2 N px 3 0.593666 1 C px + + Vector 6 Occ=2.000000D+00 E=-4.616374D-01 Symmetry=e + MO Center= 1.8D-17, -5.0D-16, 4.9D-03, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.647880 2 N py 4 0.593666 1 C py + + Vector 7 Occ=1.000000D+00 E=-2.414880D-01 Symmetry=a1 + MO Center= 9.9D-16, -7.1D-17, -8.6D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.694576 1 C s 5 -0.686200 1 C pz + 10 0.341331 2 N pz 1 -0.153231 1 C s + + Vector 8 Occ=0.000000D+00 E= 3.489906D-01 Symmetry=e + MO Center= -9.2D-18, -1.3D-16, -1.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.859190 1 C py 9 -0.819240 2 N py + + Vector 9 Occ=0.000000D+00 E= 3.489906D-01 Symmetry=e + MO Center= 4.0D-16, -2.9D-17, -1.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.859190 1 C px 8 -0.819240 2 N px + + Vector 10 Occ=0.000000D+00 E= 1.188735D+00 Symmetry=a1 + MO Center= -2.3D-18, -3.0D-17, -8.5D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.322124 2 N s 2 -1.284067 1 C s + 5 -1.280390 1 C pz 10 -1.182947 2 N pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00011711 + + moments of inertia (a.u.) + ------------------ + 29.850951526613 0.000000000000 0.000000000000 + 0.000000000000 29.850951526613 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.82 2.00 1.22 2.61 + 2 N 7 7.18 2.00 1.78 3.40 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 0.90 0.00 0.38 0.52 + 2 N 7 0.10 0.00 0.00 0.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 13.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.741680 1.626246 0.000000 + + 2 2 0 0 -7.094934 -0.622776 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 -7.094934 -0.622776 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -7.194853 -4.248579 14.923966 + + NWChem Gradients Module + ----------------------- + + + + wavefunction = ROHF + + Using symmetry + + + ROHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 -1.157294 0.000000 0.000000 0.089278 + 2 n 0.000000 0.000000 0.991967 0.000000 0.000000 -0.089278 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.03 | + ---------------------------------------- + | WALL | 0.00 | 0.03 | + ---------------------------------------- + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + NWChem Numerical Gradients Module + --------------------------------- + + + No. of totally-symmetric internal modes = 1 + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 10 + atoms = 2 + closed shells = 6 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./cn.movecs + output vectors = ./cn.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c sto-3g 3 5 2s1p + n sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 6 + a2 0 + b1 0 + b2 0 + e 4 + + + The SCF is already converged + + Total SCF energy = -90.995284333453 + + Reference energy -90.99528433 + + + Saving state for scf with suffix numg + ./cn.movecs + + Finite difference step 1.00000D-02 + Use five point formula F + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 10 + atoms = 2 + closed shells = 6 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./cn.movecs + output vectors = ./cn.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c sto-3g 3 5 2s1p + n sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 6 + a2 0 + b1 0 + b2 0 + e 4 + + + Forming initial guess at 0.6s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + + Starting SCF solution at 0.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-09 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -90.9938139396 1.30D-02 8.52D-03 0.5 + 2 -90.9938325203 1.55D-04 8.19D-05 0.5 + 3 -90.9938325244 1.60D-08 1.19D-08 0.6 + 4 -90.9938325244 1.33D-11 8.79D-12 0.7 + + + Final ROHF results + ------------------ + + Total SCF energy = -90.993832524399 + One-electron energy = -162.363369573838 + Two-electron energy = 51.698500663970 + Nuclear repulsion energy = 19.671036385468 + + Time for solution = 0.2s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + Final eigenvalues + ----------------- + + 1 + 1 -15.4052 + 2 -11.1072 + 3 -1.2104 + 4 -0.5397 + 5 -0.4655 + 6 -0.4655 + 7 -0.2425 + 8 0.3525 + 9 0.3525 + 10 1.2041 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.110721D+01 Symmetry=a1 + MO Center= -1.4D-17, -1.9D-18, -6.1D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993401 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.210411D+00 Symmetry=a1 + MO Center= -8.9D-17, 4.5D-16, 8.8D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.627601 2 N s 2 0.357853 1 C s + 10 -0.233891 2 N pz 5 0.208154 1 C pz + 6 -0.203745 2 N s 1 -0.165733 1 C s + + Vector 4 Occ=2.000000D+00 E=-5.396694D-01 Symmetry=a1 + MO Center= -3.7D-16, 3.6D-16, 6.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.752187 2 N s 10 0.606652 2 N pz + 2 -0.467892 1 C s 6 -0.153952 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.655309D-01 Symmetry=e + MO Center= -9.4D-16, -3.4D-17, 3.5D-03, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.646128 2 N px 3 0.593551 1 C px + + Vector 6 Occ=2.000000D+00 E=-4.655309D-01 Symmetry=e + MO Center= 1.8D-17, -5.0D-16, 3.5D-03, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.646128 2 N py 4 0.593551 1 C py + + Vector 7 Occ=1.000000D+00 E=-2.424937D-01 Symmetry=a1 + MO Center= 1.0D-15, -7.6D-17, -8.6D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.697306 1 C s 5 -0.686624 1 C pz + 10 0.337886 2 N pz 1 -0.153542 1 C s + + Vector 8 Occ=0.000000D+00 E= 3.525179D-01 Symmetry=e + MO Center= 4.0D-16, -2.9D-17, -1.0D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.860913 1 C px 8 -0.822339 2 N px + + Vector 9 Occ=0.000000D+00 E= 3.525179D-01 Symmetry=e + MO Center= -9.3D-18, -1.3D-16, -1.0D-01, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.860913 1 C py 9 -0.822339 2 N py + + Vector 10 Occ=0.000000D+00 E= 1.204102D+00 Symmetry=a1 + MO Center= -1.4D-18, -3.1D-17, -8.7D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.347791 2 N s 2 -1.307254 1 C s + 5 -1.293083 1 C pz 10 -1.191841 2 N pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.00042758 + + moments of inertia (a.u.) + ------------------ + 29.459405483709 0.000000000000 0.000000000000 + 0.000000000000 29.459405483709 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.82 2.00 1.21 2.61 + 2 N 7 7.18 2.00 1.77 3.41 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 0.91 0.00 0.38 0.52 + 2 N 7 0.09 0.00 0.00 0.09 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 13.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.744835 1.631457 -0.007071 + + 2 2 0 0 -7.090124 -0.624230 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 -7.090124 -0.624230 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -7.199838 -4.229229 14.728216 + + step 1 energy -90.99383252 + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 10 + atoms = 2 + closed shells = 6 + open shells = 1 + charge = 0.00 + wavefunction = ROHF + input vectors = ./cn.movecs + output vectors = ./cn.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + c sto-3g 3 5 2s1p + n sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 6 + a2 0 + b1 0 + b2 0 + e 4 + + + Forming initial guess at 0.8s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + + Starting SCF solution at 0.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-09 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -90.9963447172 1.29D-02 8.44D-03 0.7 + 2 -90.9963633136 1.62D-04 1.01D-04 0.7 + 3 -90.9963633212 3.60D-08 1.69D-08 0.8 + 4 -90.9963633212 3.47D-11 2.90D-11 0.9 + + + Final ROHF results + ------------------ + + Total SCF energy = -90.996363321248 + One-electron energy = -161.917656529749 + Two-electron energy = 51.507435400173 + Nuclear repulsion energy = 19.413857808329 + + Time for solution = 0.2s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 e + 6 e 7 a1 8 e 9 e 10 a1 + + Final eigenvalues + ----------------- + + 1 + 1 -15.4028 + 2 -11.1039 + 3 -1.2008 + 4 -0.5409 + 5 -0.4578 + 6 -0.4578 + 7 -0.2405 + 8 0.3455 + 9 0.3455 + 10 1.1736 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.110388D+01 Symmetry=a1 + MO Center= -1.4D-17, -1.9D-18, -6.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993418 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.200797D+00 Symmetry=a1 + MO Center= -9.1D-17, 4.6D-16, 9.3D-02, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.632422 2 N s 2 0.361141 1 C s + 10 -0.228181 2 N pz 5 0.205308 1 C pz + 6 -0.203397 2 N s 1 -0.163678 1 C s + + Vector 4 Occ=2.000000D+00 E=-5.408916D-01 Symmetry=a1 + MO Center= -3.4D-16, 3.3D-16, 6.1D-01, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.751446 2 N s 10 0.598255 2 N pz + 2 -0.481203 1 C s 6 -0.154342 2 N s + + Vector 5 Occ=2.000000D+00 E=-4.577924D-01 Symmetry=e + MO Center= 1.8D-17, -5.0D-16, 6.4D-03, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.649650 2 N py 4 0.593749 1 C py + + Vector 6 Occ=2.000000D+00 E=-4.577924D-01 Symmetry=e + MO Center= -9.5D-16, -3.4D-17, 6.4D-03, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.649650 2 N px 3 0.593749 1 C px + + Vector 7 Occ=1.000000D+00 E=-2.404785D-01 Symmetry=a1 + MO Center= 9.8D-16, -6.6D-17, -8.6D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.691744 1 C s 5 -0.685795 1 C pz + 10 0.344845 2 N pz 1 -0.152884 1 C s + + Vector 8 Occ=0.000000D+00 E= 3.454970D-01 Symmetry=e + MO Center= -9.0D-18, -1.3D-16, -1.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.857532 1 C py 9 -0.816160 2 N py + + Vector 9 Occ=0.000000D+00 E= 3.454970D-01 Symmetry=e + MO Center= 4.0D-16, -2.8D-17, -1.0D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.857532 1 C px 8 -0.816160 2 N px + + Vector 10 Occ=0.000000D+00 E= 1.173573D+00 Symmetry=a1 + MO Center= -3.2D-18, -3.0D-17, -8.4D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.297101 2 N s 5 -1.268010 1 C pz + 2 -1.261465 1 C s 10 -1.174275 2 N pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00066181 + + moments of inertia (a.u.) + ------------------ + 30.245082446457 0.000000000000 0.000000000000 + 0.000000000000 30.245082446457 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.83 2.00 1.23 2.60 + 2 N 7 7.17 2.00 1.78 3.40 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 0.90 0.00 0.37 0.52 + 2 N 7 0.10 0.00 0.00 0.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 -1.000000 13.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.738467 1.620624 0.007071 + + 2 2 0 0 -7.099712 -0.621275 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 -7.099712 -0.621275 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -7.189773 -4.267763 15.121015 + + step -1 energy -90.99636332 + gradient 0.126540 + + + SCF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 c 0.000000 0.000000 -1.157294 0.000000 0.000000 0.089477 + 2 n 0.000000 0.000000 0.991967 0.000000 0.000000 -0.089477 + + + + Deleting state for scf with suffix numg + ./cn.movecs + + + Task times cpu: 0.4s wall: 0.4s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2237 2237 1.41e+04 5616 9960 0 0 0 +number of processes/call 1.03e+00 1.05e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 2.48e+06 1.27e+06 1.44e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 6.88e+04 3.61e+04 3.72e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 15488 bytes +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 19 35 + current total bytes 0 0 + maximum total bytes 80096 22509080 + maximum total K-bytes 81 22510 + maximum total M-bytes 1 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.9s wall: 1.0s