From b59f11047ab95eb20133cf9d215d634d779c43c7 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Fri, 28 Feb 2003 22:51:40 +0000 Subject: [PATCH] ch2 test moved from examples dir --- QA/tests/mcscf_ch2/mcscf_ch2.nw | 32 + QA/tests/mcscf_ch2/mcscf_ch2.out | 3954 ++++++++++++++++++++++++++++++ 2 files changed, 3986 insertions(+) create mode 100644 QA/tests/mcscf_ch2/mcscf_ch2.nw create mode 100644 QA/tests/mcscf_ch2/mcscf_ch2.out diff --git a/QA/tests/mcscf_ch2/mcscf_ch2.nw b/QA/tests/mcscf_ch2/mcscf_ch2.nw new file mode 100644 index 0000000000..a01d3459b7 --- /dev/null +++ b/QA/tests/mcscf_ch2/mcscf_ch2.nw @@ -0,0 +1,32 @@ +echo +start ch2 + +title "CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry" + +geometry units au + C 0 0 0 + H 0 1.87 -0.82 + symmetry c2v +end + +basis + C library 6-31g** + H library 6-31g** +end + +task scf + +mcscf + active 6 + actelec 6 + state 3B1 +end + +task mcscf optimize + +mcscf + state 1A1 +end + +task mcscf + diff --git a/QA/tests/mcscf_ch2/mcscf_ch2.out b/QA/tests/mcscf_ch2/mcscf_ch2.out new file mode 100644 index 0000000000..e3dd80e2d2 --- /dev/null +++ b/QA/tests/mcscf_ch2/mcscf_ch2.out @@ -0,0 +1,3954 @@ + argument 1 = mcscf_ch2.nw + + + +============================== echo of input deck ============================== +echo +start ch2 + +title "CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry" + +geometry units au + C 0 0 0 + H 0 1.87 -0.82 + symmetry c2v +end + +basis + C library 6-31g** + H library 6-31g** +end + +task scf + +mcscf + active 6 + actelec 6 + state 3B1 +end + +task mcscf optimize + +mcscf + state 1A1 +end + +task mcscf + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 4.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, + 1999, 2000, 2001, 2002, 2003 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = twix + program = /home/edo/nwchem-4.5/bin/LINUX/nwchem + date = Fri Feb 28 14:49:19 2003 + + compiled = Mon Feb 24 17:06:28 PST 2003 + source = /home/edo/nwchem-4.5 + nwchem branch = Development + input = mcscf_ch2.nw + prefix = ch2. + data base = ./ch2.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 6553594 doubles = 50.0 Mbytes + stack = 6553587 doubles = 50.0 Mbytes + global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) + total = 26214381 doubles = 200.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + ------------------------------------------------------ + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.20500000 + 2 H 1.0000 0.00000000 1.87000000 -0.61500000 + 3 H 1.0000 0.00000000 -1.87000000 -0.61500000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.1442982489 + + 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 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 1.08052 + 2 Stretch 1 3 1.08052 + 3 Bend 2 1 3 132.64484 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.04189 | 2.04189 + 3 H | 1 C | 2.04189 | 2.04189 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 132.64 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + 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 + + 3 P 1.10000000E+00 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31g** 6 15 3s2p1d + H 6-31g** 3 5 2s1p + + + NWChem SCF Module + ----------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + + ao basis = "ao basis" + functions = 25 + atoms = 3 + closed shells = 4 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./ch2.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31g** 6 15 3s2p1d + H 6-31g** 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 12 + a2 2 + b1 4 + b2 7 + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -38.65671923 + + Non-variational initial energy + ------------------------------ + + Total energy = -38.727900 + 1-e energy = -63.248890 + 2-e energy = 18.376692 + HOMO = -0.180141 + LUMO = -0.124185 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b1 + 6 a1 7 b2 8 a1 9 b1 10 b2 + 11 a1 12 a1 13 b2 14 a2 + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48065 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -38.8460880160 3.53D-01 1.86D-01 0.2 + 2 -38.8564362777 8.19D-02 5.26D-02 0.2 + 3 -38.8571529469 5.12D-03 3.63D-03 0.2 + 4 -38.8571600531 9.47D-06 4.49D-06 0.3 + + + Final RHF results + ------------------ + + Total SCF energy = -38.857160053103 + One-electron energy = -63.826728671997 + Two-electron energy = 18.825270370008 + Nuclear repulsion energy = 6.144298248886 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b2 4 a1 5 b1 + 6 a1 7 b2 8 a1 9 b2 10 b1 + 11 a1 12 a1 13 b2 14 a2 + + Final eigenvalues + ----------------- + + 1 + 1 -11.2654 + 2 -0.8724 + 3 -0.6102 + 4 -0.3401 + 5 0.0793 + 6 0.2565 + 7 0.3360 + 8 0.7515 + 9 0.7908 + 10 0.8161 + 11 0.8371 + 12 1.1319 + 13 1.1867 + 14 1.6900 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-8.724245D-01 Symmetry=a1 + MO Center= 2.3D-18, 1.7D-18, -1.4D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.392849 1 C s 6 0.364542 1 C s + 1 -0.195246 1 C s 16 0.186943 2 H s + 21 0.186943 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.102072D-01 Symmetry=b2 + MO Center= 2.9D-35, 2.3D-17, -1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.443763 1 C py 16 0.252273 2 H s + 21 -0.252273 3 H s 17 0.209539 2 H s + 22 -0.209539 3 H s 8 0.150281 1 C py + + Vector 4 Occ=2.000000D+00 E=-3.400570D-01 Symmetry=a1 + MO Center= 2.1D-17, 8.7D-18, 3.4D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.527619 1 C pz 9 0.458479 1 C pz + 6 0.352434 1 C s 2 0.151403 1 C s + + Vector 5 Occ=0.000000D+00 E= 7.927197D-02 Symmetry=b1 + MO Center= -1.9D-16, -4.8D-18, 9.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.688059 1 C px 3 0.424778 1 C px + + Vector 6 Occ=0.000000D+00 E= 2.565378D-01 Symmetry=a1 + MO Center= -1.7D-17, 1.1D-16, -3.4D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.939403 1 C s 17 -1.409559 2 H s + 22 -1.409559 3 H s 9 -0.624618 1 C pz + 5 -0.175346 1 C pz + + Vector 7 Occ=0.000000D+00 E= 3.360085D-01 Symmetry=b2 + MO Center= -1.0D-20, -9.1D-16, -4.6D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.845094 3 H s 17 1.845094 2 H s + 8 -1.640487 1 C py 4 -0.366229 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.515220D-01 Symmetry=a1 + MO Center= 3.0D-17, -4.8D-18, -4.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.158372 1 C s 9 -1.077085 1 C pz + 5 0.729899 1 C pz 2 -0.458234 1 C s + 16 -0.448058 2 H s 21 -0.448058 3 H s + + Vector 9 Occ=0.000000D+00 E= 7.907569D-01 Symmetry=b2 + MO Center= -3.5D-31, 1.3D-16, 4.6D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.077857 1 C py 17 -0.750473 2 H s + 22 0.750473 3 H s 4 -0.702365 1 C py + 16 -0.414828 2 H s 21 0.414828 3 H s + 14 0.151919 1 C dyz + + Vector 10 Occ=0.000000D+00 E= 8.161127D-01 Symmetry=b1 + MO Center= -9.0D-17, 1.3D-17, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.135094 1 C px 7 -1.008874 1 C px + + Vector 11 Occ=0.000000D+00 E= 8.371378D-01 Symmetry=a1 + MO Center= 1.8D-16, 1.5D-16, 5.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.357659 1 C s 2 -0.838311 1 C s + 5 -0.717669 1 C pz 9 0.518677 1 C pz + 16 -0.372780 2 H s 21 -0.372780 3 H s + 13 -0.239685 1 C dyy + + Vector 12 Occ=0.000000D+00 E= 1.131910D+00 Symmetry=a1 + MO Center= 1.5D-17, 9.2D-17, -2.6D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.899800 1 C s 2 -1.433046 1 C s + 17 -1.386868 2 H s 22 -1.386868 3 H s + 9 -0.582461 1 C pz 21 0.547463 3 H s + 16 0.547463 2 H s 5 0.292821 1 C pz + 10 -0.183005 1 C dxx + + Vector 13 Occ=0.000000D+00 E= 1.186686D+00 Symmetry=b2 + MO Center= -1.5D-33, -2.8D-16, -2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.319272 2 H s 22 -1.319272 3 H s + 8 -1.196287 1 C py 4 0.806101 1 C py + 21 0.720404 3 H s 16 -0.720404 2 H s + 14 0.426684 1 C dyz + + Vector 14 Occ=0.000000D+00 E= 1.690036D+00 Symmetry=a2 + MO Center= 3.7D-17, 5.6D-16, -6.3D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.214927 1 C dxy 18 0.348102 2 H px + 23 -0.348102 3 H px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08707233 + + moments of inertia (a.u.) + ------------------ + 8.208934794283 0.000000000000 0.000000000000 + 0.000000000000 1.160408309283 0.000000000000 + 0.000000000000 0.000000000000 7.048526485000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.27 2.00 0.75 1.65 0.83 1.05 0.00 + 2 H 1 0.86 0.53 0.32 0.02 + 3 H 1 0.86 0.53 0.32 0.02 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.706262 0.000000 0.000000 + + 2 2 0 0 -4.484302 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 -4.388039 0.000000 6.993800 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -7.289200 0.000000 1.008600 + + + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 0.2s wall: 0.7s + + + NWChem Input Module + ------------------- + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + 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) = 20 + 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 + + 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 a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.20500000 + 2 H 1.0000 0.00000000 1.87000000 -0.61500000 + 3 H 1.0000 0.00000000 -1.87000000 -0.61500000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.1442982489 + + 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 2 + + Symmetry unique atoms + + 1 2 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.265405 -0.872424 -0.610207 -0.340057 0.079272 0.256538 + 0.336008 0.751522 0.790757 0.816113 0.837138 1.131910 + 1.186686 1.690036 1.894023 1.922318 2.102858 2.272006 + 2.605489 2.756986 2.885602 2.928108 3.685357 3.777785 + 4.633487 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 a1 b2 b1 a1 a1 b2 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.734214486605 + >>>| MCSCF energy: -38.905378796574 + >>>| Gradient norm: 0.346415405D+00 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.90537880 -5.68D-02 0.00D+00 0.00D+00 0.0D+00 0.8 + 1.0000 -38.94107475 -1.37D-02 -1.41D-02 4.31D-02 2.4D-01 0.9 + 1.3169 -38.94305414 1.26D-03 1.21D-03 4.71D-02 2.2D-02 1.0 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.772087079862 + >>>| MCSCF energy: -38.943054139492 + >>>| Gradient norm: 0.100748781D+00 + --- Conjugacy reset --- + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.94305414 -1.13D-02 0.00D+00 0.00D+00 0.0D+00 1.3 + 1.0000 -38.95230725 -6.76D-03 -6.99D-03 4.53D-03 6.0D-01 1.4 + restricting step size 1.49337295306827 + 2.0000 -38.95596560 -4.18D-04 -4.86D-04 6.34D-03 3.7D-02 1.5 + + + + %%%%% MacroIteration 3 %%%%% + + + >>>| Valence CI: -10.784987343205 + >>>| MCSCF energy: -38.955965598250 + >>>| Gradient norm: 0.938553408D-01 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95596560 -4.20D-03 0.00D+00 0.00D+00 0.0D+00 1.6 + 1.0000 -38.95837993 -6.53D-04 -6.41D-04 3.55D-03 1.6D-01 1.7 + 1.1841 -38.95844169 -1.94D-05 -1.88D-05 3.44D-03 4.6D-03 1.8 + + + + %%%%% MacroIteration 4 %%%%% + + + >>>| Valence CI: -10.787258012053 + >>>| MCSCF energy: -38.958441685656 + >>>| Gradient norm: 0.144559357D-01 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95844169 -1.53D-04 0.00D+00 0.00D+00 0.0D+00 1.9 + 1.0000 -38.95853930 -4.29D-05 -4.27D-05 1.10D-04 2.8D-01 2.0 + 1.3909 -38.95854784 -8.35D-07 -7.95D-07 1.08D-04 5.5D-03 2.1 + + + + %%%%% MacroIteration 5 %%%%% + + + >>>| Valence CI: -10.787345729018 + >>>| MCSCF energy: -38.958547838082 + >>>| Gradient norm: 0.280582555D-02 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95854784 -5.16D-06 0.00D+00 0.00D+00 0.0D+00 2.2 + 1.0000 -38.95855106 -1.29D-06 -1.29D-06 3.87D-06 2.5D-01 2.3 + 1.3326 -38.95855127 -3.84D-09 -3.68D-09 3.86D-06 7.5D-04 2.4 + + + + %%%%% MacroIteration 6 %%%%% + + + >>>| Valence CI: -10.787375048923 + >>>| MCSCF energy: -38.958551274390 + >>>| Gradient norm: 0.627114945D-03 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95855127 -1.93D-07 0.00D+00 0.00D+00 0.0D+00 2.4 + 1.0000 -38.95855139 -4.13D-08 -4.13D-08 1.52D-07 2.1D-01 2.5 + 1.2716 -38.95855140 5.58D-14 5.43D-14 1.52D-07 2.9D-07 2.6 + + + + %%%%% MacroIteration 7 %%%%% + + + >>>| Valence CI: -10.787373285051 + >>>| MCSCF energy: -38.958551397273 + >>>| Gradient norm: 0.556617305D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2291 + 2 -0.8508 + 3 -0.5957 + 4 -0.2319 + 5 -0.2093 + 6 -0.0132 + 7 -0.0088 + 8 0.7662 + 9 0.7838 + 10 0.7881 + 11 0.8296 + 12 1.1019 + 13 1.1596 + 14 1.7060 + 15 1.8951 + 16 1.9296 + 17 2.1125 + 18 2.2917 + 19 2.6282 + 20 2.7532 + 21 2.8946 + 22 2.9518 + 23 3.7002 + 24 3.7870 + 25 4.6397 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 0.02017529 1 3 4 5 1 3 + 137 -0.05218275 1 3 4 5 1 5 + 139 0.03077909 1 3 4 5 2 6 + 200 -0.05256083 1 2 3 5 2 4 + 55 -0.98393982 1 2 3 4 1 2 + 58 -0.02739742 1 2 3 4 1 6 + 56 0.07835952 1 2 3 4 2 3 + 57 -0.04706274 1 2 3 4 2 5 + 103 0.05747727 1 3 4 6 1 6 + 101 -0.02572072 1 3 4 6 2 3 + 102 0.04442129 1 3 4 6 2 5 + 7 0.02506781 1 2 3 6 1 4 + 73 -0.02010507 1 2 4 5 1 6 + 72 -0.03132344 1 2 4 5 2 5 + 152 -0.02244221 1 2 4 6 1 5 + 85 -0.02119535 2 3 4 5 1 2 + 88 -0.03997484 2 3 4 5 1 6 + 87 -0.04880276 2 3 4 5 2 5 + 167 -0.02793311 2 3 4 6 1 5 + 169 0.02281107 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9806 + 3 1.9774 + 4 0.9998 + 5 1.0000 + 6 0.0248 + 7 0.0173 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958551397273 + Gradient norm = 5.6D-05 + + CPU time for solution = 2.5s + Wall time for solution = 4.7s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.122911D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.1D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997495 1 C s + + Vector 2 Occ=1.980552D+00 E=-8.508405D-01 Symmetry=a1 + MO Center= -8.9D-19, -8.7D-15, -1.9D-01, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.377139 1 C s 6 0.318438 1 C s + 21 0.197779 3 H s 16 0.197779 2 H s + 1 -0.178004 1 C s + + Vector 3 Occ=1.977440D+00 E=-5.957249D-01 Symmetry=b2 + MO Center= 0.0D+00, -5.3D-18, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.441862 1 C py 16 -0.254164 2 H s + 21 0.254164 3 H s 17 -0.205878 2 H s + 22 0.205878 3 H s 8 -0.156306 1 C py + + Vector 4 Occ=9.998182D-01 E=-2.318635D-01 Symmetry=a1 + MO Center= 1.8D-19, 4.7D-17, 4.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.558693 1 C pz 9 0.403257 1 C pz + 6 0.384503 1 C s 2 0.191042 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.092580D-01 Symmetry=b1 + MO Center= -1.1D-16, -6.1D-18, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.617055 1 C px 7 -0.503886 1 C px + + Vector 6 Occ=2.484655D-02 E=-1.317090D-02 Symmetry=a1 + MO Center= 2.0D-17, 3.0D-16, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784492 1 C s 16 -0.530889 2 H s + 21 -0.530889 3 H s 6 0.478646 1 C s + 5 -0.423460 1 C pz 17 -0.396355 2 H s + 22 -0.396355 3 H s 9 -0.207368 1 C pz + + Vector 7 Occ=1.734382D-02 E=-8.828505D-03 Symmetry=b2 + MO Center= 0.0D+00, 2.0D-17, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.993416 1 C py 16 0.540894 2 H s + 21 -0.540894 3 H s 22 -0.364612 3 H s + 17 0.364612 2 H s 8 -0.198231 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.662250D-01 Symmetry=a1 + MO Center= 1.4D-17, -4.3D-19, -3.7D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.096924 1 C pz 5 -0.826935 1 C pz + 6 -0.692649 1 C s 16 0.371532 2 H s + 21 0.371532 3 H s 2 0.324685 1 C s + + Vector 9 Occ=0.000000D+00 E= 7.838460D-01 Symmetry=b1 + MO Center= 1.9D-16, -6.5D-18, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.112650 1 C px 3 -1.044583 1 C px + + Vector 10 Occ=0.000000D+00 E= 7.880746D-01 Symmetry=b2 + MO Center= -5.6D-20, -1.1D-16, 4.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -2.335324 1 C py 17 1.058521 2 H s + 22 -1.058521 3 H s 4 0.606210 1 C py + 21 -0.431468 3 H s 16 0.431468 2 H s + + Vector 11 Occ=0.000000D+00 E= 8.295884D-01 Symmetry=a1 + MO Center= -1.1D-16, 8.5D-18, 5.2D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -1.161160 1 C s 2 0.998693 1 C s + 5 0.513222 1 C pz 9 -0.475690 1 C pz + 21 0.366944 3 H s 16 0.366944 2 H s + 17 -0.260879 2 H s 22 -0.260879 3 H s + 13 0.240186 1 C dyy + + Vector 12 Occ=0.000000D+00 E= 1.101937D+00 Symmetry=a1 + MO Center= -4.3D-36, -4.0D-16, -3.9D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.676656 1 C s 17 -1.936366 2 H s + 22 -1.936366 3 H s 2 -1.174801 1 C s + 9 -0.867118 1 C pz 21 0.355946 3 H s + 16 0.355946 2 H s 10 -0.173714 1 C dxx + + Vector 13 Occ=0.000000D+00 E= 1.159612D+00 Symmetry=b2 + MO Center= -2.2D-30, 2.5D-15, -6.4D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.139617 2 H s 22 -2.139617 3 H s + 8 -1.798276 1 C py 16 -0.538247 2 H s + 21 0.538247 3 H s 14 0.467477 1 C dyz + 4 0.238947 1 C py + + Vector 14 Occ=0.000000D+00 E= 1.706000D+00 Symmetry=a2 + MO Center= -3.3D-17, -1.7D-16, -6.4D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.213377 1 C dxy 23 0.348841 3 H px + 18 -0.348841 2 H px + + Vector 15 Occ=0.000000D+00 E= 1.895115D+00 Symmetry=a1 + MO Center= 2.0D-17, 1.4D-17, 3.7D-02, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839972 1 C dzz 10 -0.527988 1 C dxx + 20 -0.268885 2 H pz 25 -0.268885 3 H pz + 13 -0.260818 1 C dyy 6 -0.245023 1 C s + 9 0.151349 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.929645D+00 Symmetry=b1 + MO Center= -4.4D-19, -1.7D-16, 6.2D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.529454 1 C dxz 23 -0.250615 3 H px + 18 -0.250615 2 H px + + Vector 17 Occ=0.000000D+00 E= 2.112538D+00 Symmetry=b2 + MO Center= 3.4D-17, 8.3D-17, -1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.016445 1 C dyz 8 -0.661816 1 C py + 16 0.393812 2 H s 21 -0.393812 3 H s + 25 -0.366248 3 H pz 20 0.366248 2 H pz + 19 0.301058 2 H py 24 0.301058 3 H py + 4 0.162537 1 C py + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.207301 0.000000 + + 2 2 0 0 -5.810122 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.405076 6.993800 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.486899 1.008600 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.24 2.00 0.69 1.82 0.67 1.06 0.01 + 2 H 1 0.88 0.53 0.34 0.01 + 3 H 1 0.88 0.53 0.34 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.24 0.00 0.68 1.82 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.34 0.01 + 3 H 1 0.88 0.53 0.34 0.01 + + Parallel integral file used 2 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + Using symmetry + + + MCSCF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.205000 0.000000 0.000000 -0.008408 + 2 H 0.000000 1.870000 -0.615000 0.000000 -0.006239 0.004204 + 3 H 0.000000 -1.870000 -0.615000 0.000000 0.006239 0.004204 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -38.95855140 0.0D+00 0.00740 0.00610 0.00000 0.00000 5.7 + 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 2 1.08052 -0.00740 + 2 Stretch 1 3 1.08052 -0.00740 + 3 Bend 2 1 3 132.64484 0.00145 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.229108 -0.850841 -0.595725 -0.231863 -0.209258 -0.013171 + -0.008829 0.766225 0.783846 0.788075 0.829588 1.101937 + 1.159612 1.706000 1.895115 1.929645 2.112538 2.291686 + 2.628177 2.753215 2.894647 2.951779 3.700248 3.787026 + 4.639684 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 a1 b1 b2 a1 a1 b2 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 96129 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.745847519394 + >>>| MCSCF energy: -38.958706576691 + >>>| Gradient norm: 0.188662792D-01 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95870658 -6.34D-05 0.00D+00 0.00D+00 0.0D+00 3.2 + 1.0000 -38.95873955 -2.53D-06 -2.54D-06 6.09D-05 4.0D-02 3.3 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.745846699231 + >>>| MCSCF energy: -38.958739545678 + >>>| Gradient norm: 0.116850475D-02 + --- Conjugacy reset --- + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95873955 -1.01D-06 0.00D+00 0.00D+00 0.0D+00 3.5 + 1.0000 -38.95874017 -2.44D-07 -2.44D-07 7.68D-07 2.4D-01 3.5 + 1.3172 -38.95874021 2.84D-10 2.73D-10 7.69D-07 2.8D-04 3.6 + + + + %%%%% MacroIteration 3 %%%%% + + + >>>| Valence CI: -10.745850347936 + >>>| MCSCF energy: -38.958740212144 + >>>| Gradient norm: 0.245125393D-03 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95874021 -2.53D-08 0.00D+00 0.00D+00 0.0D+00 3.7 + 1.0000 -38.95874023 -4.14D-09 -4.14D-09 2.12D-08 1.6D-01 3.8 + 1.1951 -38.95874023 1.13D-13 -2.51D-13 2.12D-08 4.5D-06 3.9 + + + + %%%%% MacroIteration 4 %%%%% + + + >>>| Valence CI: -10.745848275884 + >>>| MCSCF energy: -38.958740227286 + >>>| Gradient norm: 0.402743846D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2299 + 2 -0.8511 + 3 -0.5992 + 4 -0.2326 + 5 -0.2044 + 6 -0.0179 + 7 -0.0129 + 8 0.7141 + 9 0.7295 + 10 0.7765 + 11 0.7958 + 12 0.8577 + 13 0.9401 + 14 1.7104 + 15 1.8912 + 16 1.9294 + 17 2.0953 + 18 2.2800 + 19 2.6272 + 20 2.7301 + 21 2.8871 + 22 2.9332 + 23 3.6518 + 24 3.7345 + 25 4.6298 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 -0.02147151 1 3 4 5 1 3 + 137 -0.05261067 1 3 4 5 1 5 + 139 0.03129314 1 3 4 5 2 6 + 200 -0.05289826 1 2 3 5 2 4 + 55 -0.98342241 1 2 3 4 1 2 + 58 -0.02884528 1 2 3 4 1 6 + 56 -0.07972770 1 2 3 4 2 3 + 57 -0.04399309 1 2 3 4 2 5 + 103 0.05863653 1 3 4 6 1 6 + 101 0.02682213 1 3 4 6 2 3 + 102 0.04488684 1 3 4 6 2 5 + 7 0.02573191 1 2 3 6 1 4 + 73 0.02131098 1 2 4 5 1 6 + 72 0.03246008 1 2 4 5 2 5 + 152 0.02324649 1 2 4 6 1 5 + 85 -0.02253453 2 3 4 5 1 2 + 88 -0.04070377 2 3 4 5 1 6 + 87 -0.04945333 2 3 4 5 2 5 + 167 -0.02836694 2 3 4 6 1 5 + 169 0.02324819 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9801 + 3 1.9766 + 4 0.9998 + 5 1.0000 + 6 0.0254 + 7 0.0181 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958740227286 + Gradient norm = 4.0D-05 + + CPU time for solution = 1.1s + Wall time for solution = 2.3s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.122988D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997476 1 C s + + Vector 2 Occ=1.980111D+00 E=-8.510631D-01 Symmetry=a1 + MO Center= 9.4D-36, 1.4D-17, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.376318 1 C s 6 0.320193 1 C s + 16 0.196645 2 H s 21 0.196645 3 H s + 1 -0.177451 1 C s + + Vector 3 Occ=1.976551D+00 E=-5.992456D-01 Symmetry=b2 + MO Center= 1.7D-19, 8.7D-16, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.439801 1 C py 16 0.253260 2 H s + 21 -0.253260 3 H s 17 0.208310 2 H s + 22 -0.208310 3 H s 8 0.158554 1 C py + + Vector 4 Occ=9.998257D-01 E=-2.326333D-01 Symmetry=a1 + MO Center= -1.7D-38, -9.1D-18, 4.1D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.556715 1 C pz 9 -0.400229 1 C pz + 6 -0.387193 1 C s 2 -0.195118 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.044244D-01 Symmetry=b1 + MO Center= -5.3D-17, -4.8D-18, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617640 1 C px 7 0.503505 1 C px + + Vector 6 Occ=2.543608D-02 E=-1.786718D-02 Symmetry=a1 + MO Center= -3.7D-17, -2.9D-16, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.775689 1 C s 16 -0.525501 2 H s + 21 -0.525501 3 H s 6 0.467028 1 C s + 5 -0.430676 1 C pz 22 -0.395314 3 H s + 17 -0.395314 2 H s 9 -0.208385 1 C pz + + Vector 7 Occ=1.807628D-02 E=-1.287547D-02 Symmetry=b2 + MO Center= -1.0D-19, -3.3D-16, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.983887 1 C py 21 0.531003 3 H s + 16 -0.531003 2 H s 22 0.368211 3 H s + 17 -0.368211 2 H s 8 0.202342 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.141498D-01 Symmetry=b2 + MO Center= -1.8D-51, 3.0D-16, 8.3D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.822789 1 C py 17 -2.104437 2 H s + 22 2.104437 3 H s 4 -0.643077 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.294964D-01 Symmetry=a1 + MO Center= 5.1D-17, 3.4D-16, -3.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.183545 2 H s 22 1.183545 3 H s + 6 -0.702304 1 C s 21 -0.643009 3 H s + 16 -0.643009 2 H s 9 0.281282 1 C pz + 13 -0.249715 1 C dyy 2 -0.215535 1 C s + + Vector 10 Occ=0.000000D+00 E= 7.765182D-01 Symmetry=a1 + MO Center= 2.3D-17, -3.1D-16, 2.1D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.314827 1 C pz 5 -0.979819 1 C pz + 6 -0.639804 1 C s 22 0.399822 3 H s + 17 0.399822 2 H s + + Vector 11 Occ=0.000000D+00 E= 7.957703D-01 Symmetry=b1 + MO Center= -3.2D-16, 2.6D-18, 1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.112639 1 C px 3 -1.044694 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.577406D-01 Symmetry=b2 + MO Center= -1.8D-22, 8.7D-17, -2.4D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.943758 2 H s 22 -0.943758 3 H s + 21 0.736802 3 H s 16 -0.736802 2 H s + 14 0.307939 1 C dyz 4 -0.190940 1 C py + 8 0.174112 1 C py + + Vector 13 Occ=0.000000D+00 E= 9.401033D-01 Symmetry=a1 + MO Center= 0.0D+00, -1.5D-16, -1.0D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.720364 1 C s 2 -1.575044 1 C s + 17 -1.458963 2 H s 22 -1.458963 3 H s + 9 -0.610727 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.710428D+00 Symmetry=a2 + MO Center= -1.8D-19, 2.8D-17, -5.9D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.220129 1 C dxy 18 -0.349643 2 H px + 23 0.349643 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.891226D+00 Symmetry=a1 + MO Center= 1.4D-17, -2.8D-17, 4.1D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.843794 1 C dzz 10 -0.505399 1 C dxx + 6 -0.320184 1 C s 13 -0.278093 1 C dyy + 20 -0.271311 2 H pz 25 -0.271311 3 H pz + 9 0.177079 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.929392D+00 Symmetry=b1 + MO Center= 1.3D-20, -4.2D-17, 6.7D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.526998 1 C dxz 23 0.253333 3 H px + 18 0.253333 2 H px + + Vector 17 Occ=0.000000D+00 E= 2.095286D+00 Symmetry=b2 + MO Center= -6.4D-35, 0.0D+00, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.087085 1 C dyz 8 0.837149 1 C py + 20 -0.365167 2 H pz 25 0.365167 3 H pz + 21 0.353208 3 H s 16 -0.353208 2 H s + 24 -0.286195 3 H py 19 -0.286195 2 H py + 17 -0.262640 2 H s 22 0.262640 3 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.208263 0.075384 + + 2 2 0 0 -5.828862 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.421303 7.090840 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.494905 1.065711 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 2.00 0.68 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.52 0.35 0.01 + 3 H 1 0.88 0.52 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.23 0.00 0.67 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + Line search: + step= 1.00 grad=-3.5D-04 hess= 1.6D-04 energy= -38.958740 mode=accept + new step= 1.00 predicted energy= -38.958740 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.22007689 + 2 H 1.0000 0.00000000 1.88292857 -0.62253845 + 3 H 1.0000 0.00000000 -1.88292857 -0.62253845 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.0826902701 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0753844619 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + The MCSCF is already converged + + Total MCSCF energy = -38.958740227286 + + NWChem Gradients Module + ----------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + Using symmetry + + + MCSCF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.220077 0.000000 0.000000 -0.001715 + 2 H 0.000000 1.882929 -0.622538 0.000000 0.000388 0.000857 + 3 H 0.000000 -1.882929 -0.622538 0.000000 -0.000388 0.000857 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.14 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -38.95874023 -1.9D-04 0.00103 0.00059 0.00865 0.01516 8.3 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09162 0.00000 + 2 Stretch 1 3 1.09162 0.00000 + 3 Bend 2 1 3 131.78272 0.00103 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.229877 -0.851063 -0.599246 -0.232633 -0.204424 -0.017867 + -0.012875 0.714150 0.729496 0.776518 0.795770 0.857741 + 0.940103 1.710428 1.891226 1.929392 2.095286 2.279973 + 2.627231 2.730111 2.887134 2.933185 3.651797 3.734457 + 4.629796 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 b2 a1 a1 b1 b2 a1 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.744042943678 + >>>| MCSCF energy: -38.958754941905 + >>>| Gradient norm: 0.498429718D-02 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95875494 -3.97D-06 0.00D+00 0.00D+00 0.0D+00 4.5 + 1.0000 -38.95875706 -2.73D-07 -2.73D-07 3.69D-06 6.9D-02 4.6 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.744038283364 + >>>| MCSCF energy: -38.958757062411 + >>>| Gradient norm: 0.431280642D-03 + --- Conjugacy reset --- + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95875706 -9.13D-08 0.00D+00 0.00D+00 0.0D+00 4.8 + 1.0000 -38.95875712 -2.43D-08 -2.43D-08 6.69D-08 2.7D-01 4.9 + 1.3635 -38.95875712 1.35D-11 1.34D-11 6.70D-08 1.5D-04 5.0 + + + + %%%%% MacroIteration 3 %%%%% + + + >>>| Valence CI: -10.744037949703 + >>>| MCSCF energy: -38.958757124648 + >>>| Gradient norm: 0.563107603D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2301 + 2 -0.8511 + 3 -0.5982 + 4 -0.2334 + 5 -0.2045 + 6 -0.0178 + 7 -0.0130 + 8 0.7146 + 9 0.7322 + 10 0.7758 + 11 0.7956 + 12 0.8579 + 13 0.9398 + 14 1.7114 + 15 1.8875 + 16 1.9273 + 17 2.1023 + 18 2.2784 + 19 2.6309 + 20 2.7229 + 21 2.8938 + 22 2.9290 + 23 3.6550 + 24 3.7252 + 25 4.6241 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 -0.02164303 1 3 4 5 1 3 + 137 0.05232287 1 3 4 5 1 5 + 139 0.03132101 1 3 4 5 2 6 + 200 0.05266534 1 2 3 5 2 4 + 55 0.98340895 1 2 3 4 1 2 + 58 -0.02891992 1 2 3 4 1 6 + 56 -0.08020074 1 2 3 4 2 3 + 57 0.04340729 1 2 3 4 2 5 + 103 -0.05894810 1 3 4 6 1 6 + 101 -0.02715019 1 3 4 6 2 3 + 102 0.04488411 1 3 4 6 2 5 + 7 0.02583334 1 2 3 6 1 4 + 73 -0.02152874 1 2 4 5 1 6 + 72 0.03241635 1 2 4 5 2 5 + 152 -0.02335271 1 2 4 6 1 5 + 85 0.02211611 2 3 4 5 1 2 + 88 -0.04072875 2 3 4 5 1 6 + 87 0.04940485 2 3 4 5 2 5 + 167 -0.02843800 2 3 4 6 1 5 + 169 -0.02331440 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9802 + 3 1.9765 + 4 0.9998 + 5 1.0000 + 6 0.0253 + 7 0.0182 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958757124647 + Gradient norm = 5.6D-05 + + CPU time for solution = 1.0s + Wall time for solution = 2.7s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.123006D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997469 1 C s + + Vector 2 Occ=1.980195D+00 E=-8.510784D-01 Symmetry=a1 + MO Center= 0.0D+00, 4.8D-17, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.375909 1 C s 6 0.319816 1 C s + 16 0.196698 2 H s 21 0.196698 3 H s + 1 -0.177269 1 C s + + Vector 3 Occ=1.976467D+00 E=-5.981588D-01 Symmetry=b2 + MO Center= 9.6D-21, -4.5D-15, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.439736 1 C py 21 -0.253159 3 H s + 16 0.253159 2 H s 22 -0.209030 3 H s + 17 0.209030 2 H s 8 0.158819 1 C py + + Vector 4 Occ=9.998493D-01 E=-2.333761D-01 Symmetry=a1 + MO Center= -6.4D-17, 2.2D-19, 4.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555722 1 C pz 9 0.398281 1 C pz + 6 0.389414 1 C s 2 0.197088 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.045152D-01 Symmetry=b1 + MO Center= -1.0D-16, -4.8D-18, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.617754 1 C px 7 -0.503404 1 C px + + Vector 6 Occ=2.527709D-02 E=-1.778154D-02 Symmetry=a1 + MO Center= 1.3D-17, 1.9D-16, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.776917 1 C s 16 -0.525486 2 H s + 21 -0.525486 3 H s 6 0.463138 1 C s + 5 -0.435870 1 C pz 17 -0.394977 2 H s + 22 -0.394977 3 H s 9 -0.209375 1 C pz + + Vector 7 Occ=1.821152D-02 E=-1.296823D-02 Symmetry=b2 + MO Center= -3.7D-19, -3.0D-16, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.981840 1 C py 21 -0.529270 3 H s + 16 0.529270 2 H s 22 -0.369168 3 H s + 17 0.369168 2 H s 8 -0.202595 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.145575D-01 Symmetry=b2 + MO Center= 7.2D-25, 1.4D-16, 1.1D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.806318 1 C py 17 -2.067018 2 H s + 22 2.067018 3 H s 4 -0.648344 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.321929D-01 Symmetry=a1 + MO Center= 0.0D+00, 3.3D-18, -3.3D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.198749 2 H s 22 -1.198749 3 H s + 6 0.732475 1 C s 21 0.641866 3 H s + 16 0.641866 2 H s 9 -0.319870 1 C pz + 13 0.248702 1 C dyy 2 0.207675 1 C s + + Vector 10 Occ=0.000000D+00 E= 7.757778D-01 Symmetry=a1 + MO Center= -1.1D-18, 2.0D-16, 2.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.314088 1 C pz 5 -0.975980 1 C pz + 6 -0.635523 1 C s 22 0.378449 3 H s + 17 0.378449 2 H s + + Vector 11 Occ=0.000000D+00 E= 7.955991D-01 Symmetry=b1 + MO Center= -1.1D-18, 2.5D-36, 1.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.112664 1 C px 3 1.044661 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.578986D-01 Symmetry=b2 + MO Center= -2.0D-32, 1.4D-16, -2.7D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.995924 2 H s 22 -0.995924 3 H s + 21 0.737225 3 H s 16 -0.737225 2 H s + 14 0.310916 1 C dyz 4 -0.176111 1 C py + + Vector 13 Occ=0.000000D+00 E= 9.397861D-01 Symmetry=a1 + MO Center= 0.0D+00, 1.6D-16, -9.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -3.721685 1 C s 2 1.576442 1 C s + 17 1.456950 2 H s 22 1.456950 3 H s + 9 0.618585 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.711393D+00 Symmetry=a2 + MO Center= 7.9D-21, 2.8D-17, -5.7D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.221236 1 C dxy 18 0.349677 2 H px + 23 -0.349677 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.887539D+00 Symmetry=a1 + MO Center= 1.3D-17, 1.4D-17, 4.2D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.842406 1 C dzz 10 -0.497230 1 C dxx + 6 -0.328794 1 C s 13 -0.283956 1 C dyy + 20 -0.272344 2 H pz 25 -0.272344 3 H pz + 9 0.181315 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.927344D+00 Symmetry=b1 + MO Center= -3.1D-20, 2.6D-39, 6.9D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.523777 1 C dxz 18 -0.254964 2 H px + 23 -0.254964 3 H px + + Vector 17 Occ=0.000000D+00 E= 2.102301D+00 Symmetry=b2 + MO Center= 9.5D-25, -5.6D-17, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.082928 1 C dyz 8 0.825110 1 C py + 20 -0.363616 2 H pz 25 0.363616 3 H pz + 21 0.353646 3 H s 16 -0.353646 2 H s + 24 -0.292360 3 H py 19 -0.292360 2 H py + 17 -0.252054 2 H s 22 0.252054 3 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.208989 0.116405 + + 2 2 0 0 -5.829526 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.436562 7.059638 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.488674 1.098030 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 2.00 0.68 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.52 0.35 0.01 + 3 H 1 0.88 0.52 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.23 0.00 0.67 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + Line search: + step= 1.00 grad=-2.4D-05 hess= 7.4D-06 energy= -38.958757 mode=downhill + new step= 1.64 predicted energy= -38.958760 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.23352953 + 2 H 1.0000 0.00000000 1.87608240 -0.62926477 + 3 H 1.0000 0.00000000 -1.87608240 -0.62926477 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.0777365764 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.1426476556 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.230063 -0.851078 -0.598159 -0.233376 -0.204515 -0.017782 + -0.012968 0.714558 0.732193 0.775778 0.795599 0.857899 + 0.939786 1.711393 1.887539 1.927344 2.102301 2.278419 + 2.630943 2.722896 2.893818 2.929041 3.654989 3.725181 + 4.624148 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 b2 a1 a1 b1 b2 a1 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.742883065205 + >>>| MCSCF energy: -38.958759168276 + >>>| Gradient norm: 0.317210028D-02 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95875917 -1.59D-06 0.00D+00 0.00D+00 0.0D+00 5.6 + 1.0000 -38.95876002 -1.08D-07 -1.08D-07 1.48D-06 6.8D-02 5.7 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.742879206010 + >>>| MCSCF energy: -38.958760017026 + >>>| Gradient norm: 0.271061855D-03 + --- Conjugacy reset --- + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95876002 -3.67D-08 0.00D+00 0.00D+00 0.0D+00 5.8 + 1.0000 -38.95876004 -9.90D-09 -9.91D-09 2.68D-08 2.7D-01 5.9 + 1.3692 -38.95876004 5.46D-12 5.43D-12 2.68D-08 1.5D-04 6.0 + + + + %%%%% MacroIteration 3 %%%%% + + + >>>| Valence CI: -10.742878917555 + >>>| MCSCF energy: -38.958760042173 + >>>| Gradient norm: 0.359040605D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2303 + 2 -0.8511 + 3 -0.5975 + 4 -0.2338 + 5 -0.2046 + 6 -0.0177 + 7 -0.0130 + 8 0.7145 + 9 0.7333 + 10 0.7755 + 11 0.7955 + 12 0.8575 + 13 0.9397 + 14 1.7120 + 15 1.8852 + 16 1.9260 + 17 2.1067 + 18 2.2775 + 19 2.6333 + 20 2.7183 + 21 2.8981 + 22 2.9264 + 23 3.6569 + 24 3.7192 + 25 4.6206 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 -0.02174777 1 3 4 5 1 3 + 137 0.05214141 1 3 4 5 1 5 + 139 -0.03133941 1 3 4 5 2 6 + 200 -0.05251552 1 2 3 5 2 4 + 55 0.98339943 1 2 3 4 1 2 + 58 -0.02897773 1 2 3 4 1 6 + 56 0.08051022 1 2 3 4 2 3 + 57 -0.04304717 1 2 3 4 2 5 + 103 -0.05914892 1 3 4 6 1 6 + 101 0.02735420 1 3 4 6 2 3 + 102 -0.04488559 1 3 4 6 2 5 + 7 0.02589891 1 2 3 6 1 4 + 73 -0.02166689 1 2 4 5 1 6 + 72 -0.03238216 1 2 4 5 2 5 + 152 -0.02341622 1 2 4 6 1 5 + 85 -0.02184352 2 3 4 5 1 2 + 88 0.04074544 2 3 4 5 1 6 + 87 0.04937209 2 3 4 5 2 5 + 167 0.02848457 2 3 4 6 1 5 + 169 -0.02335691 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9802 + 3 1.9764 + 4 0.9999 + 5 1.0000 + 6 0.0252 + 7 0.0183 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958760042173 + Gradient norm = 3.6D-05 + + CPU time for solution = 0.9s + Wall time for solution = 1.8s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.123026D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997464 1 C s + + Vector 2 Occ=1.980247D+00 E=-8.511063D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.6D-18, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.375657 1 C s 6 -0.319558 1 C s + 16 -0.196731 2 H s 21 -0.196731 3 H s + 1 0.177154 1 C s + + Vector 3 Occ=1.976412D+00 E=-5.974758D-01 Symmetry=b2 + MO Center= -9.4D-31, 3.6D-15, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.439700 1 C py 16 -0.253098 2 H s + 21 0.253098 3 H s 17 -0.209483 2 H s + 22 0.209483 3 H s 8 -0.158994 1 C py + + Vector 4 Occ=9.998647D-01 E=-2.338424D-01 Symmetry=a1 + MO Center= -5.5D-16, -2.0D-17, 4.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555069 1 C pz 9 0.397053 1 C pz + 6 0.390834 1 C s 2 0.198322 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.045614D-01 Symmetry=b1 + MO Center= 8.9D-16, -4.3D-18, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.617835 1 C px 7 -0.503333 1 C px + + Vector 6 Occ=2.517668D-02 E=-1.772509D-02 Symmetry=a1 + MO Center= 2.8D-19, -4.2D-16, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.777657 1 C s 21 0.525503 3 H s + 16 0.525503 2 H s 6 -0.460705 1 C s + 5 0.439187 1 C pz 22 0.394735 3 H s + 17 0.394735 2 H s 9 0.209985 1 C pz + + Vector 7 Occ=1.829901D-02 E=-1.301876D-02 Symmetry=b2 + MO Center= 3.5D-30, 3.7D-16, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.980557 1 C py 16 -0.528143 2 H s + 21 0.528143 3 H s 17 -0.369742 2 H s + 22 0.369742 3 H s 8 0.202649 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.144821D-01 Symmetry=b2 + MO Center= -7.3D-32, -3.5D-16, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.794696 1 C py 17 -2.045917 2 H s + 22 2.045917 3 H s 4 -0.650982 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.332905D-01 Symmetry=a1 + MO Center= 5.0D-17, 1.4D-16, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.210064 2 H s 22 1.210064 3 H s + 6 -0.756365 1 C s 16 -0.640938 2 H s + 21 -0.640938 3 H s 9 0.345546 1 C pz + 13 -0.247786 1 C dyy 2 -0.200553 1 C s + + Vector 10 Occ=0.000000D+00 E= 7.754598D-01 Symmetry=a1 + MO Center= -5.3D-36, 1.9D-17, 1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.312388 1 C pz 5 0.973209 1 C pz + 6 0.628126 1 C s 17 -0.362812 2 H s + 22 -0.362812 3 H s + + Vector 11 Occ=0.000000D+00 E= 7.955154D-01 Symmetry=b1 + MO Center= 2.3D-17, -4.1D-18, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.112683 1 C px 3 1.044635 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.574572D-01 Symmetry=b2 + MO Center= -3.2D-31, 5.7D-16, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.021662 2 H s 22 -1.021662 3 H s + 21 0.737355 3 H s 16 -0.737355 2 H s + 14 0.312207 1 C dyz 4 -0.168618 1 C py + + Vector 13 Occ=0.000000D+00 E= 9.396749D-01 Symmetry=a1 + MO Center= 0.0D+00, -1.9D-16, -9.8D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -3.722340 1 C s 2 1.577626 1 C s + 17 1.454601 2 H s 22 1.454601 3 H s + 9 0.624673 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.712019D+00 Symmetry=a2 + MO Center= -1.1D-33, 5.6D-17, -5.6D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.221964 1 C dxy 18 0.349691 2 H px + 23 -0.349691 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.885175D+00 Symmetry=a1 + MO Center= 0.0D+00, 0.0D+00, 4.3D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841470 1 C dzz 10 -0.492096 1 C dxx + 6 -0.333936 1 C s 13 -0.287659 1 C dyy + 20 -0.272954 2 H pz 25 -0.272954 3 H pz + 9 0.183917 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.926026D+00 Symmetry=b1 + MO Center= -9.4D-20, -1.4D-17, 7.0D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.521743 1 C dxz 18 -0.255979 2 H px + 23 -0.255979 3 H px + + Vector 17 Occ=0.000000D+00 E= 2.106738D+00 Symmetry=b2 + MO Center= 2.3D-32, -3.3D-16, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.080344 1 C dyz 8 -0.817640 1 C py + 25 -0.362590 3 H pz 20 0.362590 2 H pz + 16 0.353753 2 H s 21 -0.353753 3 H s + 24 0.296264 3 H py 19 0.296264 2 H py + 22 -0.245645 3 H s 17 0.245645 2 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.209448 0.142648 + + 2 2 0 0 -5.829919 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.446377 7.039370 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.484672 1.119165 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 2.00 0.68 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.52 0.35 0.01 + 3 H 1 0.88 0.52 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.23 0.00 0.67 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + Using symmetry + + + MCSCF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.233530 0.000000 0.000000 0.000321 + 2 H 0.000000 1.876082 -0.629265 0.000000 0.000428 -0.000161 + 3 H 0.000000 -1.876082 -0.629265 0.000000 -0.000428 -0.000161 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.12 | + ---------------------------------------- + | WALL | 0.00 | 0.12 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -38.95876004 -2.0D-05 0.00046 0.00037 0.00637 0.01345 13.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.09273 0.00046 + 2 Stretch 1 3 1.09273 0.00046 + 3 Bend 2 1 3 130.60540 0.00004 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.230259 -0.851106 -0.597476 -0.233842 -0.204561 -0.017725 + -0.013019 0.714482 0.733291 0.775460 0.795515 0.857457 + 0.939675 1.712019 1.885175 1.926026 2.106738 2.277454 + 2.633331 2.718281 2.898095 2.926377 3.656909 3.719217 + 4.620631 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 b2 a1 a1 b1 b2 a1 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.745210083614 + >>>| MCSCF energy: -38.958760548476 + >>>| Gradient norm: 0.989724531D-03 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95876055 -1.79D-07 0.00D+00 0.00D+00 0.0D+00 6.7 + 1.0000 -38.95876064 -3.13D-09 -3.13D-09 1.76D-07 1.8D-02 6.8 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.745211352859 + >>>| MCSCF energy: -38.958760639477 + >>>| Gradient norm: 0.357695449D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2301 + 2 -0.8513 + 3 -0.5977 + 4 -0.2339 + 5 -0.2046 + 6 -0.0177 + 7 -0.0130 + 8 0.7144 + 9 0.7333 + 10 0.7753 + 11 0.7955 + 12 0.8575 + 13 0.9396 + 14 1.7120 + 15 1.8851 + 16 1.9260 + 17 2.1072 + 18 2.2780 + 19 2.6339 + 20 2.7190 + 21 2.8994 + 22 2.9272 + 23 3.6585 + 24 3.7206 + 25 4.6207 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 0.02170377 1 3 4 5 1 3 + 137 0.05207928 1 3 4 5 1 5 + 139 0.03131054 1 3 4 5 2 6 + 200 -0.05247338 1 2 3 5 2 4 + 55 0.98343049 1 2 3 4 1 2 + 58 0.02893951 1 2 3 4 1 6 + 56 -0.08043736 1 2 3 4 2 3 + 57 -0.04302505 1 2 3 4 2 5 + 103 -0.05911016 1 3 4 6 1 6 + 101 0.02732747 1 3 4 6 2 3 + 102 0.04484398 1 3 4 6 2 5 + 7 -0.02586887 1 2 3 6 1 4 + 73 -0.02162498 1 2 4 5 1 6 + 72 0.03232966 1 2 4 5 2 5 + 152 -0.02338116 1 2 4 6 1 5 + 85 -0.02183474 2 3 4 5 1 2 + 88 -0.04071162 2 3 4 5 1 6 + 87 0.04933362 2 3 4 5 2 5 + 167 -0.02846055 2 3 4 6 1 5 + 169 -0.02333655 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9803 + 3 1.9765 + 4 0.9999 + 5 1.0000 + 6 0.0251 + 7 0.0183 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958760639477 + Gradient norm = 3.6D-05 + + CPU time for solution = 0.7s + Wall time for solution = 1.3s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.123012D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997464 1 C s + + Vector 2 Occ=1.980282D+00 E=-8.513170D-01 Symmetry=a1 + MO Center= 1.4D-36, 3.4D-17, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.375674 1 C s 6 0.319387 1 C s + 16 0.196804 2 H s 21 0.196804 3 H s + 1 -0.177169 1 C s + + Vector 3 Occ=1.976459D+00 E=-5.976599D-01 Symmetry=b2 + MO Center= 3.3D-22, 1.1D-15, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.439818 1 C py 16 0.253143 2 H s + 21 -0.253143 3 H s 17 0.209409 2 H s + 22 -0.209409 3 H s 8 0.158879 1 C py + + Vector 4 Occ=9.998661D-01 E=-2.338660D-01 Symmetry=a1 + MO Center= -1.3D-18, -8.2D-17, 4.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.555093 1 C pz 9 0.397040 1 C pz + 6 0.390926 1 C s 2 0.198265 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.045588D-01 Symmetry=b1 + MO Center= -1.4D-16, -4.3D-18, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.617829 1 C px 7 -0.503327 1 C px + + Vector 6 Occ=2.512591D-02 E=-1.770112D-02 Symmetry=a1 + MO Center= 0.0D+00, -8.2D-17, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.778345 1 C s 16 -0.525797 2 H s + 21 -0.525797 3 H s 6 0.461023 1 C s + 5 -0.439297 1 C pz 17 -0.394796 2 H s + 22 -0.394796 3 H s 9 -0.209980 1 C pz + + Vector 7 Occ=1.826745D-02 E=-1.300857D-02 Symmetry=b2 + MO Center= -7.9D-49, 4.2D-17, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.980940 1 C py 16 0.528478 2 H s + 21 -0.528478 3 H s 17 0.369714 2 H s + 22 -0.369714 3 H s 8 -0.202388 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.143504D-01 Symmetry=b2 + MO Center= 5.5D-35, -4.2D-16, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.796058 1 C py 17 -2.045801 2 H s + 22 2.045801 3 H s 4 -0.650932 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.333475D-01 Symmetry=a1 + MO Center= 1.6D-16, -4.9D-14, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.210808 3 H s 17 -1.210808 2 H s + 6 0.757677 1 C s 21 0.640415 3 H s + 16 0.640415 2 H s 9 -0.347435 1 C pz + 13 0.247911 1 C dyy 2 0.200920 1 C s + + Vector 10 Occ=0.000000D+00 E= 7.753362D-01 Symmetry=a1 + MO Center= 0.0D+00, 8.5D-18, 1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.312771 1 C pz 5 0.972920 1 C pz + 6 0.631415 1 C s 17 -0.363006 2 H s + 22 -0.363006 3 H s + + Vector 11 Occ=0.000000D+00 E= 7.955229D-01 Symmetry=b1 + MO Center= -8.3D-17, -6.1D-18, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.112706 1 C px 3 1.044610 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.575392D-01 Symmetry=b2 + MO Center= 4.0D-35, -1.2D-16, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.026110 2 H s 22 1.026110 3 H s + 21 -0.737182 3 H s 16 0.737182 2 H s + 14 -0.312514 1 C dyz 4 0.167246 1 C py + + Vector 13 Occ=0.000000D+00 E= 9.396444D-01 Symmetry=a1 + MO Center= 0.0D+00, -7.7D-17, -9.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.724947 1 C s 2 -1.577704 1 C s + 17 -1.456100 2 H s 22 -1.456100 3 H s + 9 -0.624353 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.711983D+00 Symmetry=a2 + MO Center= 0.0D+00, 5.6D-17, -5.6D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.221706 1 C dxy 18 0.349625 2 H px + 23 -0.349625 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.885099D+00 Symmetry=a1 + MO Center= 0.0D+00, 0.0D+00, 4.3D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.841394 1 C dzz 10 -0.492103 1 C dxx + 6 -0.334391 1 C s 13 -0.287528 1 C dyy + 20 -0.272869 2 H pz 25 -0.272869 3 H pz + 9 0.183959 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.925973D+00 Symmetry=b1 + MO Center= -8.1D-21, 3.7D-16, 7.0D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.521595 1 C dxz 18 0.255955 2 H px + 23 0.255955 3 H px + + Vector 17 Occ=0.000000D+00 E= 2.107178D+00 Symmetry=b2 + MO Center= 3.9D-33, 3.6D-16, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.079886 1 C dyz 8 -0.818049 1 C py + 20 0.362829 2 H pz 25 -0.362829 3 H pz + 16 0.353964 2 H s 21 -0.353964 3 H s + 19 0.296329 2 H py 24 0.296329 3 H py + 22 -0.246020 3 H s 17 0.246020 2 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.209444 0.141924 + + 2 2 0 0 -5.828778 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.446900 7.030599 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.483607 1.118577 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 2.00 0.68 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.23 0.00 0.67 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + Line search: + step= 1.00 grad=-1.1D-06 hess= 4.7D-07 energy= -38.958761 mode=downhill + new step= 1.13 predicted energy= -38.958761 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.23336589 + 2 H 1.0000 0.00000000 1.87476141 -0.62918295 + 3 H 1.0000 0.00000000 -1.87476141 -0.62918295 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.0815926911 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.1418294726 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: b1 + Multiplicity: 3 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 225 + + + Starting Orbital Energies + -11.230117 -0.851317 -0.597660 -0.233866 -0.204559 -0.017701 + -0.013009 0.714350 0.733347 0.775336 0.795523 0.857539 + 0.939644 1.711983 1.885099 1.925973 2.107178 2.278046 + 2.633907 2.719036 2.899363 2.927191 3.658514 3.720619 + 4.620737 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 b2 a1 a1 b1 b2 a1 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.745514007207 + >>>| MCSCF energy: -38.958760644959 + >>>| Gradient norm: 0.140653245D-03 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.95876064 -4.53D-09 0.00D+00 0.00D+00 0.0D+00 7.5 + 1.0000 -38.95876065 -3.29D-10 -3.30D-10 4.20D-09 7.3D-02 7.6 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.745513979510 + >>>| MCSCF energy: -38.958760647390 + >>>| Gradient norm: 0.126203353D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2301 + 2 -0.8513 + 3 -0.5977 + 4 -0.2339 + 5 -0.2046 + 6 -0.0177 + 7 -0.0130 + 8 0.7143 + 9 0.7333 + 10 0.7753 + 11 0.7955 + 12 0.8575 + 13 0.9397 + 14 1.7120 + 15 1.8851 + 16 1.9260 + 17 2.1072 + 18 2.2781 + 19 2.6340 + 20 2.7191 + 21 2.8995 + 22 2.9273 + 23 3.6587 + 24 3.7208 + 25 4.6207 + + + Converged CI vector + + Index Coefficient Config. Occupation + 136 -0.02169833 1 3 4 5 1 3 + 137 0.05207183 1 3 4 5 1 5 + 139 -0.03130703 1 3 4 5 2 6 + 200 0.05246645 1 2 3 5 2 4 + 55 0.98343493 1 2 3 4 1 2 + 58 0.02893432 1 2 3 4 1 6 + 56 -0.08042754 1 2 3 4 2 3 + 57 0.04301997 1 2 3 4 2 5 + 103 -0.05910369 1 3 4 6 1 6 + 101 0.02732313 1 3 4 6 2 3 + 102 -0.04483811 1 3 4 6 2 5 + 7 -0.02586376 1 2 3 6 1 4 + 73 0.02161898 1 2 4 5 1 6 + 72 0.03232241 1 2 4 5 2 5 + 152 0.02337627 1 2 4 6 1 5 + 85 0.02183452 2 3 4 5 1 2 + 88 0.04070706 2 3 4 5 1 6 + 87 0.04932796 2 3 4 5 2 5 + 167 0.02845744 2 3 4 6 1 5 + 169 -0.02333371 2 3 4 6 2 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9803 + 3 1.9765 + 4 0.9999 + 5 1.0000 + 6 0.0251 + 7 0.0183 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.958760647390 + Gradient norm = 1.3D-05 + + CPU time for solution = 0.8s + Wall time for solution = 1.3s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.123011D+01 Symmetry=a1 + MO Center= 6.3D-20, -4.0D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.997464 1 C s + + Vector 2 Occ=1.980287D+00 E=-8.513458D-01 Symmetry=a1 + MO Center= -4.4D-19, 4.6D-15, -1.9D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.375676 1 C s 6 -0.319375 1 C s + 16 -0.196814 2 H s 21 -0.196814 3 H s + 1 0.177172 1 C s + + Vector 3 Occ=1.976465D+00 E=-5.976861D-01 Symmetry=b2 + MO Center= -8.3D-35, -4.6D-15, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.439836 1 C py 21 0.253151 3 H s + 16 -0.253151 2 H s 22 0.209392 3 H s + 17 -0.209392 2 H s 8 -0.158868 1 C py + + Vector 4 Occ=9.998663D-01 E=-2.338674D-01 Symmetry=a1 + MO Center= -2.1D-36, 4.3D-18, 4.2D-01, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.555091 1 C pz 9 -0.397049 1 C pz + 6 -0.390936 1 C s 2 -0.198248 1 C s + + Vector 5 Occ=1.000000D+00 E=-2.045575D-01 Symmetry=b1 + MO Center= -1.0D-16, -4.3D-18, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.617816 1 C px 7 0.503339 1 C px + + Vector 6 Occ=2.511894D-02 E=-1.769785D-02 Symmetry=a1 + MO Center= 1.2D-17, -1.7D-15, -2.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.778431 1 C s 21 0.525861 3 H s + 16 0.525861 2 H s 6 -0.461051 1 C s + 5 0.439303 1 C pz 22 0.394775 3 H s + 17 0.394775 2 H s 9 0.209984 1 C pz + + Vector 7 Occ=1.826261D-02 E=-1.300648D-02 Symmetry=b2 + MO Center= 2.1D-21, 1.9D-15, -1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.981006 1 C py 16 -0.528560 2 H s + 21 0.528560 3 H s 17 -0.369639 2 H s + 22 0.369639 3 H s 8 0.202311 1 C py + + Vector 8 Occ=0.000000D+00 E= 7.143201D-01 Symmetry=b2 + MO Center= -8.2D-50, -1.9D-17, 1.3D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.796218 1 C py 17 -2.046034 2 H s + 22 2.046034 3 H s 4 -0.650868 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.333046D-01 Symmetry=a1 + MO Center= 5.0D-17, -5.7D-16, -3.2D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.210881 2 H s 22 1.210881 3 H s + 6 -0.757889 1 C s 21 -0.640392 3 H s + 16 -0.640392 2 H s 9 0.347214 1 C pz + 13 -0.247914 1 C dyy 2 -0.200872 1 C s + + Vector 10 Occ=0.000000D+00 E= 7.753352D-01 Symmetry=a1 + MO Center= -2.9D-19, 1.2D-16, 1.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.312876 1 C pz 5 -0.972940 1 C pz + 6 -0.631678 1 C s 17 0.363323 2 H s + 22 0.363323 3 H s + + Vector 11 Occ=0.000000D+00 E= 7.955262D-01 Symmetry=b1 + MO Center= -7.9D-19, -1.1D-37, 1.3D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.112703 1 C px 3 1.044614 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.574974D-01 Symmetry=b2 + MO Center= 0.0D+00, -4.3D-17, -2.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -1.026206 2 H s 22 1.026206 3 H s + 16 0.737141 2 H s 21 -0.737141 3 H s + 14 -0.312511 1 C dyz 4 0.167246 1 C py + + Vector 13 Occ=0.000000D+00 E= 9.396521D-01 Symmetry=a1 + MO Center= 2.6D-17, 4.9D-15, -9.7D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -3.725313 1 C s 2 1.577734 1 C s + 17 1.456251 2 H s 22 1.456251 3 H s + 9 0.624454 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.711979D+00 Symmetry=a2 + MO Center= -4.9D-18, 2.8D-17, -5.6D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 -1.221674 1 C dxy 18 -0.349616 2 H px + 23 0.349616 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.885090D+00 Symmetry=a1 + MO Center= 1.3D-17, 4.2D-17, 4.3D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.841383 1 C dzz 10 0.492113 1 C dxx + 6 0.334416 1 C s 13 0.287506 1 C dyy + 20 0.272857 2 H pz 25 0.272857 3 H pz + 9 -0.183952 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.925965D+00 Symmetry=b1 + MO Center= -1.9D-20, 7.3D-36, 7.0D-02, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.521577 1 C dxz 18 0.255951 2 H px + 23 0.255951 3 H px + + Vector 17 Occ=0.000000D+00 E= 2.107234D+00 Symmetry=b2 + MO Center= 6.0D-33, 5.6D-17, -1.2D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.079831 1 C dyz 8 0.818111 1 C py + 20 -0.362864 2 H pz 25 0.362864 3 H pz + 21 0.353976 3 H s 16 -0.353976 2 H s + 24 -0.296334 3 H py 19 -0.296334 2 H py + 17 -0.246088 2 H s 22 0.246088 3 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.209463 0.141829 + + 2 2 0 0 -5.828671 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.446906 7.029461 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -5.483487 1.118500 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.23 2.00 0.68 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.23 0.00 0.67 1.81 0.68 1.06 0.01 + 2 H 1 0.88 0.53 0.35 0.01 + 3 H 1 0.88 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + Using symmetry + + + MCSCF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 0.233366 0.000000 0.000000 -0.000004 + 2 H 0.000000 1.874761 -0.629183 0.000000 -0.000003 0.000002 + 3 H 0.000000 -1.874761 -0.629183 0.000000 0.000003 0.000002 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.13 | + ---------------------------------------- + | WALL | 0.00 | 0.13 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -38.95876065 -6.1D-07 0.00000 0.00000 0.00063 0.00132 15.9 + 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 2 1.09205 0.00000 + 2 Stretch 1 3 1.09205 0.00000 + 3 Bend 2 1 3 130.58714 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -38.95876065 -6.1D-07 0.00000 0.00000 0.00063 0.00132 15.9 + 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 2 1.09205 0.00000 + 2 Stretch 1 3 1.09205 0.00000 + 3 Bend 2 1 3 130.58714 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.23336589 + 2 H 1.0000 0.00000000 1.87476141 -0.62918295 + 3 H 1.0000 0.00000000 -1.87476141 -0.62918295 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 6.0815926911 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.1418294726 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + 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 2 1.09205 0.01153 + 2 Stretch 1 3 1.09205 0.01153 + 3 Bend 2 1 3 130.58714 -2.05770 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.06367 | 2.06367 + 3 H | 1 C | 2.06367 | 2.06367 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 130.59 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 7.8s wall: 15.2s + + + NWChem Input Module + ------------------- + + + + NWChem Direct MCSCF Module + -------------------------- + + + CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + ----------------------------------- + Basis functions: 25 + Inactive shells: 1 + Active shells: 6 + Active electrons: 6 + Symmetry: a1 + Multiplicity: 1 + Orbital rotations: 132 + ----------------------------------- + + ----------------------------------- + E2 extrapolation: F + Conjugacy: T + Micro CI relax: T + Canonical orbitals: T + Maximum iterations: 20 + Converge threshold: 1.00E-04 + Conjugacy resets: 20 + Initial levelshift: 0.10 + ----------------------------------- + + Loading old vectors from job with title : + +CASSCF for CH2 1A1 - 3B1 splitting at the 3B1 geometry + + + input molecular orbitals = ./ch2.movecs + output molecular orbtials = ./ch2.movecs + + No. of determinants: 400 + + + Starting Orbital Energies + -11.230107 -0.851346 -0.597686 -0.233867 -0.204558 -0.017698 + -0.013006 0.714320 0.733305 0.775335 0.795526 0.857497 + 0.939652 1.711979 1.885090 1.925965 2.107234 2.278125 + 2.633982 2.719136 2.899528 2.927296 3.658709 3.720796 + 4.620748 + + Orbital Symmetry Irreps +a1 a1 b2 a1 b1 a1 b2 b2 a1 a1 b1 b2 a1 a2 a1 +b1 b2 a1 b1 b2 a1 a2 b2 a1 a1 + + #quartets = 1.953D+03 #integrals = 1.805D+04 #direct = 0.0% #cached =100.0% + + + Integral file = ./ch2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 48064 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + + + %%%%% MacroIteration 1 %%%%% + + + >>>| Valence CI: -10.689358955777 + >>>| MCSCF energy: -38.902605623657 + >>>| Gradient norm: 0.333805048D+00 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.90260562 -2.11D-02 0.00D+00 0.00D+00 0.0D+00 8.6 + 1.0000 -38.91451830 -2.77D-03 -2.75D-03 1.83D-02 1.3D-01 8.8 + 1.1510 -38.91473085 -5.16D-05 -4.98D-05 1.80D-02 2.4D-03 9.0 + --- Orbitals canonicalized --- + + + + %%%%% MacroIteration 2 %%%%% + + + >>>| Valence CI: -10.701262988055 + >>>| MCSCF energy: -38.914730847210 + >>>| Gradient norm: 0.494849349D-01 + --- Conjugacy reset --- + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.91473085 -1.45D-03 0.00D+00 0.00D+00 0.0D+00 9.3 + 1.0000 -38.91572498 -5.43D-04 -5.42D-04 9.05D-04 3.8D-01 9.6 + 1.6007 -38.91589137 -1.30D-05 -1.18D-05 8.83D-04 9.0D-03 9.9 + + + + %%%%% MacroIteration 3 %%%%% + + + >>>| Valence CI: -10.702619405107 + >>>| MCSCF energy: -38.915891368635 + >>>| Gradient norm: 0.295724835D-01 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.91589137 -1.91D-04 0.00D+00 0.00D+00 0.0D+00 10.0 + 1.0000 -38.91601179 -5.01D-05 -5.02D-05 1.40D-04 2.6D-01 10.1 + 1.3565 -38.91602067 2.87D-07 2.76D-07 1.41D-04 1.5D-03 10.3 + + + + %%%%% MacroIteration 4 %%%%% + + + >>>| Valence CI: -10.702921523559 + >>>| MCSCF energy: -38.916020674099 + >>>| Gradient norm: 0.100872228D-01 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.91602067 -3.99D-05 0.00D+00 0.00D+00 0.0D+00 10.4 + 1.0000 -38.91605013 -1.89D-05 -1.89D-05 2.10D-05 4.7D-01 10.7 + 1.8996 -38.91605857 1.82D-07 1.68D-07 2.12D-05 4.6D-03 10.8 + + + + %%%%% MacroIteration 5 %%%%% + + + >>>| Valence CI: -10.703146016359 + >>>| MCSCF energy: -38.916058566911 + >>>| Gradient norm: 0.111335106D-02 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.91605857 -1.10D-06 0.00D+00 0.00D+00 0.0D+00 10.9 + 1.0000 -38.91605921 -1.85D-07 -1.85D-07 9.18D-07 1.7D-01 11.1 + 1.2021 -38.91605923 -3.51D-10 -3.43D-10 9.16D-07 3.2D-04 11.2 + + + + %%%%% MacroIteration 6 %%%%% + + + >>>| Valence CI: -10.703115705230 + >>>| MCSCF energy: -38.916059229751 + >>>| Gradient norm: 0.202995274D-03 + + ----- Line search ------ + + step energy lsg num-lsg num-lsh lsrat time + ------- ---------------- --------- --------- --------- ------- -------- + 0.0000 -38.91605923 -4.25D-08 0.00D+00 0.00D+00 0.0D+00 11.3 + 1.0000 -38.91605926 -1.38D-08 -1.38D-08 2.87D-08 3.3D-01 11.5 + 1.4815 -38.91605926 7.41D-12 7.29D-12 2.87D-08 1.7D-04 11.6 + + + + %%%%% MacroIteration 7 %%%%% + + + >>>| Valence CI: -10.703117594119 + >>>| MCSCF energy: -38.916059261200 + >>>| Gradient norm: 0.532614958D-04 + + + + + ============================== + MCSCF Converged + ============================== + + + + Canonical Eigenvalues + + 1 + 1 -11.2572 + 2 -0.8725 + 3 -0.6116 + 4 -0.3343 + 5 -0.0410 + 6 -0.0173 + 7 -0.0129 + 8 0.7173 + 9 0.7216 + 10 0.7612 + 11 0.7893 + 12 0.8499 + 13 0.9318 + 14 1.6983 + 15 1.8837 + 16 1.8956 + 17 2.0975 + 18 2.2498 + 19 2.6139 + 20 2.7210 + 21 2.8929 + 22 2.9085 + 23 3.6480 + 24 3.7104 + 25 4.6130 + + + Converged CI vector + + Index Coefficient Config. Occupation + 1 -0.04437360 1 3 5 1 3 5 + 2 0.02235784 1 3 5 1 2 6 + 3 -0.02687816 1 3 5 2 3 6 + 295 0.95966486 1 2 3 1 2 3 + 358 -0.05667926 1 3 6 1 3 6 + 356 -0.02678713 1 3 6 1 2 5 + 357 0.03998752 1 3 6 2 3 5 + 318 -0.02678713 1 2 5 1 3 6 + 316 -0.02591590 1 2 5 1 2 5 + 317 0.03563326 1 2 5 2 3 5 + 85 -0.22413918 1 2 4 1 2 4 + 86 -0.05690778 1 2 4 2 3 4 + 21 0.02235784 1 2 6 1 3 5 + 338 0.03998752 2 3 5 1 3 6 + 336 0.03563326 2 3 5 1 2 5 + 337 -0.04335356 2 3 5 2 3 5 + 105 -0.05690778 2 3 4 1 2 4 + 106 -0.04878908 2 3 4 2 3 4 + 41 -0.02687816 2 3 6 1 3 5 + 43 -0.02098501 2 3 6 2 3 6 + + + + Natural orbital occupation numbers + + 1 + 1 2.0000 + 2 1.9806 + 3 1.9807 + 4 1.8786 + 5 0.1207 + 6 0.0230 + 7 0.0164 + + + + Final MCSCF results + ------------------- + + Total MCSCF energy = -38.916059261199 + Gradient norm = 5.3D-05 + + CPU time for solution = 3.8s + Wall time for solution = 6.3s + + + + Analysis of MCSCF natural orbitals + ---------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.125715D+01 Symmetry=a1 + MO Center= 5.9D-20, -8.5D-18, 1.2D-01, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.998128 1 C s + + Vector 2 Occ=1.980572D+00 E=-8.724940D-01 Symmetry=a1 + MO Center= -1.2D-17, 2.4D-13, -3.0D-01, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.353414 1 C s 6 0.250608 1 C s + 5 -0.223266 1 C pz 16 0.204858 2 H s + 21 0.204858 3 H s 1 -0.159689 1 C s + + Vector 3 Occ=1.980704D+00 E=-6.115657D-01 Symmetry=b2 + MO Center= 9.3D-22, -2.4D-13, -1.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.446005 1 C py 21 0.253469 3 H s + 16 -0.253469 2 H s 22 0.220311 3 H s + 17 -0.220311 2 H s + + Vector 4 Occ=1.878614D+00 E=-3.343183D-01 Symmetry=a1 + MO Center= 2.3D-17, 9.9D-16, 5.2D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.486940 1 C pz 6 0.483022 1 C s + 9 0.406521 1 C pz 2 0.247141 1 C s + + Vector 5 Occ=1.206907D-01 E=-4.104804D-02 Symmetry=b1 + MO Center= -1.3D-17, -2.7D-17, 2.1D-01, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.666669 1 C px 7 0.441472 1 C px + 12 0.239949 1 C dxz + + Vector 6 Occ=2.303699D-02 E=-1.727284D-02 Symmetry=a1 + MO Center= -4.0D-17, -2.7D-16, -3.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.767021 1 C s 5 0.639147 1 C pz + 21 0.473385 3 H s 16 0.473385 2 H s + 22 0.347628 3 H s 17 0.347628 2 H s + 6 -0.324545 1 C s + + Vector 7 Occ=1.638249D-02 E=-1.285026D-02 Symmetry=b2 + MO Center= -9.2D-21, 4.1D-16, -1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000864 1 C py 16 -0.494353 2 H s + 21 0.494353 3 H s 17 -0.360428 2 H s + 22 0.360428 3 H s 14 -0.232130 1 C dyz + + Vector 8 Occ=0.000000D+00 E= 7.173445D-01 Symmetry=b2 + MO Center= 0.0D+00, -4.1D-16, 1.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -2.798133 1 C py 17 2.070237 2 H s + 22 -2.070237 3 H s 4 0.595730 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.215790D-01 Symmetry=a1 + MO Center= 0.0D+00, 7.3D-17, -6.8D-02, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.346279 2 H s 22 1.346279 3 H s + 6 -1.105857 1 C s 9 0.734283 1 C pz + 21 -0.575368 3 H s 16 -0.575368 2 H s + 5 -0.373596 1 C pz 13 -0.227349 1 C dyy + + Vector 10 Occ=0.000000D+00 E= 7.612272D-01 Symmetry=a1 + MO Center= -2.5D-17, -4.9D-17, -2.2D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.253952 1 C pz 6 -1.145104 1 C s + 5 -0.766075 1 C pz 16 0.417717 2 H s + 21 0.417717 3 H s 17 0.342429 2 H s + 22 0.342429 3 H s 2 0.195354 1 C s + + Vector 11 Occ=0.000000D+00 E= 7.892899D-01 Symmetry=b1 + MO Center= -4.0D-18, 7.6D-18, 1.3D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.137186 1 C px 3 -1.011143 1 C px + + Vector 12 Occ=0.000000D+00 E= 8.498537D-01 Symmetry=b2 + MO Center= -1.7D-20, 5.0D-17, -2.6D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.974884 2 H s 22 0.974884 3 H s + 21 -0.781976 3 H s 16 0.781976 2 H s + 14 -0.293619 1 C dyz + + Vector 13 Occ=0.000000D+00 E= 9.318461D-01 Symmetry=a1 + MO Center= 3.2D-17, 1.0D-15, 9.5D-02, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.514418 1 C s 2 -1.574419 1 C s + 17 -1.347251 2 H s 22 -1.347251 3 H s + 9 -0.369480 1 C pz 5 -0.225979 1 C pz + + Vector 14 Occ=0.000000D+00 E= 1.698330D+00 Symmetry=a2 + MO Center= 3.3D-17, 4.7D-16, -5.5D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.224879 1 C dxy 18 0.348074 2 H px + 23 -0.348074 3 H px + + Vector 15 Occ=0.000000D+00 E= 1.883696D+00 Symmetry=a1 + MO Center= -6.5D-38, -1.4D-17, 6.8D-02, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -0.828795 1 C dzz 10 0.518138 1 C dxx + 6 0.307878 1 C s 20 0.273300 2 H pz + 25 0.273300 3 H pz 13 0.269378 1 C dyy + 9 -0.178759 1 C pz + + Vector 16 Occ=0.000000D+00 E= 1.895623D+00 Symmetry=b1 + MO Center= 1.5D-18, -7.2D-16, -8.2D-03, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -1.513243 1 C dxz 23 0.251123 3 H px + 18 0.251123 2 H px + + Vector 17 Occ=0.000000D+00 E= 2.097476D+00 Symmetry=b2 + MO Center= -3.3D-17, 2.8D-17, -1.0D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -1.066886 1 C dyz 8 0.826429 1 C py + 20 -0.364949 2 H pz 25 0.364949 3 H pz + 21 0.326703 3 H s 16 -0.326703 2 H s + 19 -0.295046 2 H py 24 -0.295046 3 H py + 4 -0.253275 1 C py 22 0.239888 3 H s + + + Wrote Lagrangian and 1- and 2-particle density matrices to ./ch2.mcpdm + + + Multipole analysis of the density + --------------------------------- + + L x y z total nuclear + - - - - ----- ------- + 0 0 0 0 0.000000 8.000000 + + 1 1 0 0 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 + 1 0 0 1 -0.605075 0.141829 + + 2 2 0 0 -4.616101 0.000000 + 2 1 1 0 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 + 2 0 2 0 -4.567453 7.029461 + 2 0 1 1 0.000000 0.000000 + 2 0 0 2 -7.017436 1.118500 + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.21 2.00 0.75 1.67 0.81 0.97 0.00 + 2 H 1 0.89 0.53 0.35 0.01 + 3 H 1 0.89 0.53 0.35 0.01 + + Mulliken analysis of the active space density + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 4.21 0.00 0.74 1.67 0.82 0.97 0.00 + 2 H 1 0.89 0.53 0.35 0.01 + 3 H 1 0.89 0.53 0.35 0.01 + + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 3.8s wall: 6.3s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 8617 8617 3.77e+05 5.92e+04 1.17e+06 392 0 0 +number of processes/call 1.01e+00 1.05e+00 1.00e+00 1.50e+00 0.00e+00 +bytes total: 4.01e+07 1.78e+07 5.79e+07 1.13e+05 0.00e+00 0.00e+00 +bytes remote: 1.10e+07 1.83e+06 2.35e+07 -6.99e+04 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 215216 bytes + + + + + ACKNOWLEDGEMENT + --------------- + + Please use the following acknowledgement where appropriate + for results obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 4.5" (2003), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + E. Apra, E. J. Bylaska, W. de Jong, M. T. Hackler, S. Hirata, + L. Pollack, D. Smith, T. P. Straatsma, T. L. Windus, R. J. Harrison, + J. Nieplocha, V. Tipparaju, M. Kumar, + E. Brown, G. Cisneros, M. Dupuis, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, + M. Valiev, 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, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, + J. van Lenthe, A. Wong, and Z. Zhang, + "NWChem, A Computational Chemistry Package for Parallel Computers, + Version 4.5" (2003), + Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 11.8s wall: 22.3s +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 21 34 + current total bytes 0 0 + maximum total bytes 1124180 94364124 + maximum total K-bytes 1125 94365 + maximum total M-bytes 2 95