From f641fced22fc6d5fa8e699880332c4fd5b4d3d03 Mon Sep 17 00:00:00 2001 From: m-julian <52214154+m-julian@users.noreply.github.com> Date: Wed, 16 Oct 2024 20:34:44 +0100 Subject: [PATCH] add molecular multipole moment recovery unit tests --- .../WD0000.pointdir/WD0000.aim | 149 + .../WD0000.pointdir/WD0000.extout | 1566 +++ .../WD0000.pointdir/WD0000.gau | 653 + .../WD0000.pointdir/WD0000.gjf | 13 + .../WD0000.pointdir/WD0000.mgp | 469 + .../WD0000.pointdir/WD0000.mgpviz | 9460 ++++++++++++++ .../WD0000.pointdir/WD0000.sum | 1621 +++ .../WD0000.pointdir/WD0000.sumviz | 10612 ++++++++++++++++ .../WD0000.pointdir/WD0000.wfn | 607 + .../WD0000.pointdir/WD0000.xyz | 8 + .../WD0000.pointdir/WD0000_atomicfiles/h2.int | 631 + .../WD0000.pointdir/WD0000_atomicfiles/h3.int | 631 + .../WD0000.pointdir/WD0000_atomicfiles/h5.int | 631 + .../WD0000.pointdir/WD0000_atomicfiles/h6.int | 658 + .../WD0000.pointdir/WD0000_atomicfiles/o1.int | 688 + .../WD0000.pointdir/WD0000_atomicfiles/o4.int | 670 + .../tests/test_multipole_moments/__init__.py | 30 + ...est_recover_molecular_multipole_moments.py | 86 + 18 files changed, 29183 insertions(+) create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.aim create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.extout create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.gau create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.gjf create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.mgp create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.mgpviz create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.sum create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.sumviz create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.wfn create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000.xyz create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h2.int create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h3.int create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h5.int create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h6.int create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o1.int create mode 100644 example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o4.int create mode 100644 ichor_core/tests/test_multipole_moments/__init__.py create mode 100644 ichor_core/tests/test_multipole_moments/test_recover_molecular_multipole_moments.py diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.aim b/example_files/example_point_directory/WD0000.pointdir/WD0000.aim new file mode 100644 index 00000000..717314cf --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.aim @@ -0,0 +1,149 @@ +AIMAll Professional license check succeeded. + +AIMAll Professional features will be available. + +AIMQB (Version 19.10.12, Professional) +Copyright (c) 1997-2019 by Todd A. Keith +AIMQB is a component of the AIMAll package ( http://aim.tkgristmill.com ) + +Licensed To: Paul Popelier at University of Manchester, UK + +Checking type and normalization of traditional wfn file. Please wait ... + +Wavefunction File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn +Sum of MO Occupancies = 2.00000000E+01 +Analytically integrated number of electrons = 2.00000000E+01 +Maximum deviation from 1 for diagonal of MO overlap matrix = 1.59543172E-08 (MO 4) + +The calculation of Vee(A) and Vee(A,A) can be very time-consuming! + +For post-HF wavefunctions (e.g., CISD, MP2, CCSD, etc.), Vee(A) and Vee(A,A) are calculated from an approximation of the 2-EDM in terms of the 1-EDM. + +For wavefunctions of supported DFT models (currently LSDA, B3LYP, M062X, PBE and PBE0), corresponding model-specific exchange-correlation energy functional contributions are calculated. However, for wavefunctions of non-supported DFT models, the Hartree-Fock model is assumed. + + + AIMExt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMExt is a heavily modified and extended version of the EXTREME program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn + ExtOut File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.extout + Mgp File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgp + + MgpViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgpviz + + Wfn Title: WD_FSv2_small00000 + + Using MO basis. + + Number of processors used for this job = 2 + + Analyzing Rho, the electron density + + +Total number of electron density critical points found = 11 + +Calculating ESP values at 11 critical points: + ........... + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + + Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/o1.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/o1.int + +Total time for atom O1 = 197 sec (NProc = 2), L = -0.000040 + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h2.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h2.int + +Total time for atom H2 = 51 sec (NProc = 2), L = 0.000034 + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h3.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h3.int + +Total time for atom H3 = 52 sec (NProc = 2), L = 0.000015 + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/o4.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/o4.int + +Total time for atom O4 = 205 sec (NProc = 2), L = -0.000029 + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h5.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h5.int + +Total time for atom H5 = 45 sec (NProc = 2), L = 0.000017 + + + AIMInt (Version 19.10.12, Professional) + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h6.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h6.int + +Total time for atom H6 = 117 sec (NProc = 2), L = 0.000023 + + +AIMSum (Version 19.10.12, Professional) +Copyright (c) 1997-2019 by Todd A. Keith +AIMSum is a component of the AIMAll package ( http://aim.tkgristmill.com ) + +Licensed To: Paul Popelier at University of Manchester, UK + +Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn +Sum File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sum + +SumViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sumviz + + +AIMQB Job Completed, /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.extout b/example_files/example_point_directory/WD0000.pointdir/WD0000.extout new file mode 100644 index 00000000..352b9622 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.extout @@ -0,0 +1,1566 @@ + AIMExt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMExt is a heavily modified and extended version of the EXTREME program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn + ExtOut File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.extout + Mgp File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgp + + MgpViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgpviz + + Wfn Title: WD_FSv2_small00000 + Job Title: Auto + + The nuclear coordinates: + O1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + H2 1.8348241400E+00 0.0000000000E+00 0.0000000000E+00 + H3 -4.1201946000E-01 1.9393356100E+00 0.0000000000E+00 + O4 -3.4515531500E+00 -2.6378481600E+00 -3.0319543200E+00 + H5 -3.5774553800E+00 -3.7188186500E+00 -4.6104015200E+00 + H6 -2.0847943500E+00 -1.3461249200E+00 -3.4671361200E+00 + + Number of primitives read from wavefunction = 252 + Number of unique primitives to be used = 242 + + Using MO basis. + + Number of processors used for this job = 2 + + Total memory allocated for AIMExt = 13.362 Megabytes + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Analyzing Rho, the electron density + + New critical point found: CP# 1 + + Number of Newton-Raphson Iterations: 2 + + Coordinates of critical point and distance from molecular origin: + X = 4.8310648017E-06 + Y = 6.1731854152E-06 + Z = -2.3794189202E-07 + R = 7.8424499764E-06 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 4.8310648017E-06 6.1731854152E-06 -2.3794189202E-07 7.8424499764E-06 + H2 -1.8348193089E+00 6.1731854152E-06 -2.3794189202E-07 1.8348193089E+00 + H3 4.1202429106E-01 -1.9393294368E+00 -2.3794189202E-07 1.9826151116E+00 + O4 3.4515579811E+00 2.6378543332E+00 3.0319540821E+00 5.2975724191E+00 + H5 3.5774602111E+00 3.7188248232E+00 4.6104012821E+00 6.9198034372E+00 + H6 2.0847991811E+00 1.3461310932E+00 3.4671358821E+00 4.2637410534E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 3.8025690331E+01 5.1919977395E+01 1.7386350821E+00 + H2 8.9999807087E+01 1.9276953564E-04 7.3938966674E-06 + H3 1.1994547015E+01 7.8005452985E+01 6.8833431948E-06 + O4 4.0657493469E+01 2.9863569398E+01 3.4912791006E+01 + H5 3.1130475611E+01 3.2508022672E+01 4.1779206739E+01 + H6 2.9272253768E+01 1.8404040954E+01 5.4406574633E+01 + + The Hessian: + -1.1113560565E+06 7.6923189778E+00 -1.5385296634E-01 + 7.6923189778E+00 -1.1113562773E+06 -3.6319137310E-02 + -1.5385296634E-01 -3.6319137310E-02 -1.1113271288E+06 + + Eigenvalues of the Hessian: + -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + + Eigenvectors of the Hessian: + -7.0202611254E-01 7.1212528462E-01 -6.0758801337E-03 + 7.1214769258E-01 7.0202389233E-01 -2.8493057511E-03 + -2.2363503519E-03 6.3272110575E-03 9.9997748232E-01 + + The stress tensor: + -2.7787837662E+05 -1.3924156195E+00 2.2851397207E-02 + -1.3924156195E+00 -2.7787803005E+05 -8.7040265221E-03 + 2.2851397207E-02 -8.7040265221E-03 -2.7788556418E+05 + + Eigenvalues of the stress tensor: + -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + + Eigenvectors of the stress tensor: + -3.0651869346E-03 7.4948728731E-01 -6.6201163946E-01 + 5.8877716151E-04 6.6201598728E-01 7.4948948353E-01 + 9.9999512897E-01 1.9075480386E-03 -2.4704837523E-03 + + Minus divergence of the stress tensor: + -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + + Values: + Rho(r) 2.9776892279E+02 + |Grad(Rho(r))| 2.5112424568E-14 + Grad(Rho(r))x -9.8046570862E-15 + Grad(Rho(r))y -2.3092638912E-14 + Grad(Rho(r))z 1.1102230246E-15 + DelSq(Rho(r)) -3.3340394627E+06 + G(r) 6.6052593980E+01 + K(r) 8.3357591826E+05 + L(r) 8.3350986566E+05 + Vnuc(r) 1.0200923270E+06 + V(r) -8.3364197085E+05 + Ven(r) -3.0375179335E+08 + Vrep(r) 3.0291815138E+08 + DelSq(V(r)) 9.3214531685E+10 + DelSq(Ven(r)) 3.4010280765E+12 + DelSq(Vrep(r)) -3.3078135449E+12 + DelSq(G(r)) 3.1113841803E+09 + DelSq(K(r)) -9.6325915865E+10 + + New critical point found: CP# 2 + + Number of Newton-Raphson Iterations: 7 + + Coordinates of critical point and distance from molecular origin: + X = 1.7869494988E+00 + Y = 1.3681113881E-03 + Z = -8.1905332298E-05 + R = 1.7869500244E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 1.7869494988E+00 1.3681113881E-03 -8.1905332298E-05 1.7869500244E+00 + H2 -4.7874641160E-02 1.3681113881E-03 -8.1905332298E-05 4.7894255433E-02 + H3 2.1989689588E+00 -1.9379674986E+00 -8.1905332298E-05 2.9310719053E+00 + O4 5.2385026488E+00 2.6392162714E+00 3.0318724147E+00 6.6030010501E+00 + H5 5.3644048788E+00 3.7201867614E+00 4.6103196147E+00 7.9919757378E+00 + H6 3.8717438488E+00 1.3474930314E+00 3.4670542147E+00 5.3690411461E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 8.9956055086E+01 4.3866372891E-02 2.6261674896E-03 + H2 8.8360177488E+01 1.6368909368E+00 9.7983194542E-02 + H3 4.8610035593E+01 4.1389964362E+01 1.6010628044E-03 + O4 5.2499853324E+01 2.3559394621E+01 2.7333292707E+01 + H5 4.2161594041E+01 2.7741954616E+01 3.5230594584E+01 + H6 4.6147349182E+01 1.4535192331E+01 4.0221873830E+01 + + The Hessian: + -6.6628674546E+00 -2.6141846084E-02 1.6161805695E-03 + -2.6141846084E-02 -8.2400014000E+00 4.5683608189E-05 + 1.6161805695E-03 4.5683608189E-05 -8.2257730168E+00 + + Eigenvalues of the Hessian: + -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + + Eigenvectors of the Hessian: + 1.6573568930E-02 -9.5113225733E-04 9.9986219659E-01 + 9.9985043441E-01 4.9586714832E-03 -1.6568656959E-02 + -4.9422291773E-03 9.9998725338E-01 1.0331728843E-03 + + The stress tensor: + -1.6782046585E+00 -1.0062623093E-02 3.7438857799E-04 + -1.0062623093E-02 -2.0804396724E+00 4.0784593946E-05 + 3.7438857799E-04 4.0784593946E-05 -2.0873775451E+00 + + Eigenvalues of the stress tensor: + -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + + Eigenvectors of the stress tensor: + -1.0986955119E-03 2.4985681289E-02 9.9968720538E-01 + -7.4711431710E-03 9.9965970296E-01 -2.4993204987E-02 + 9.9997148704E-01 7.4962661598E-03 9.1165002698E-04 + + Minus divergence of the stress tensor: + 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + + Values: + Rho(r) 4.1919680020E-01 + |Grad(Rho(r))| 1.0612007368E-12 + Grad(Rho(r))x -1.0608998353E-12 + Grad(Rho(r))y 2.5213772042E-14 + Grad(Rho(r))z -1.6759597182E-15 + DelSq(Rho(r)) -2.3128641871E+01 + G(r) 3.1930704090E-02 + K(r) 5.8140911719E+00 + L(r) 5.7821604679E+00 + Vnuc(r) 2.7220353589E+01 + V(r) -5.8460218760E+00 + Ven(r) -1.1410685125E+01 + Vrep(r) 5.5646632490E+00 + DelSq(V(r)) 1.4236238486E+03 + DelSq(Ven(r)) 6.2956980979E+02 + DelSq(Vrep(r)) 7.9405403877E+02 + DelSq(G(r)) 1.0844192784E+02 + DelSq(K(r)) -1.5320657764E+03 + + New critical point found: CP# 3 + + Number of Newton-Raphson Iterations: 6 + + Coordinates of critical point and distance from molecular origin: + X = -4.0205377508E-01 + Y = 1.8997793707E+00 + Z = -9.2565253018E-05 + R = 1.9418570761E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -4.0205377508E-01 1.8997793707E+00 -9.2565253018E-05 1.9418570761E+00 + H2 -2.2368779151E+00 1.8997793707E+00 -9.2565253018E-05 2.9347545848E+00 + H3 9.9656849178E-03 -3.9556239253E-02 -9.2565253018E-05 4.0792395223E-02 + O4 3.0494993749E+00 4.5376275307E+00 3.0318617547E+00 6.2515354710E+00 + H5 3.1754016049E+00 5.6185980207E+00 4.6103089547E+00 7.9313786777E+00 + H6 1.6827405749E+00 3.2459042907E+00 3.4670435547E+00 5.0386408403E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 1.1949297281E+01 7.8050702397E+01 2.7311990756E-03 + H2 4.9658771158E+01 4.0341228784E+01 1.8071693886E-03 + H3 1.4140618540E+01 7.5858758792E+01 1.3001450025E-01 + O4 2.9196088149E+01 4.6538944389E+01 2.9011079091E+01 + H5 2.3600645046E+01 4.5104979451E+01 3.5540241115E+01 + H6 1.9509743758E+01 4.0105897034E+01 4.3479186503E+01 + + The Hessian: + -7.2507643320E+00 -2.4304478837E-01 -3.2384329862E-05 + -2.4304478837E-01 -6.2737726459E+00 1.1672001350E-03 + -3.2384329862E-05 1.1672001350E-03 -7.2991261573E+00 + + Eigenvalues of the Hessian: + -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + + Eigenvectors of the Hessian: + 9.7311742668E-01 2.6388942326E-02 -2.2879269571E-01 + 2.2873790253E-01 5.1172036506E-03 9.7347459452E-01 + -2.6859743748E-02 9.9963865369E-01 1.0565112693E-03 + + The stress tensor: + -1.8241759336E+00 -6.4045202790E-02 -3.9063462013E-06 + -6.4045202790E-02 -1.5789057363E+00 3.1187281673E-04 + -3.9063462013E-06 3.1187281673E-04 -1.8446559442E+00 + + Eigenvalues of the stress tensor: + -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + + Eigenvectors of the stress tensor: + -1.4117322466E-02 9.7108283737E-01 -2.3832503891E-01 + -4.5756463715E-03 2.3828355534E-01 9.7118484889E-01 + 9.9988987627E-01 1.4801020785E-02 1.0794058721E-03 + + Minus divergence of the stress tensor: + -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + + Values: + Rho(r) 3.6426684099E-01 + |Grad(Rho(r))| 1.1811795992E-12 + Grad(Rho(r))x 2.8298674168E-13 + Grad(Rho(r))y -1.1467773346E-12 + Grad(Rho(r))z -2.3440450969E-15 + DelSq(Rho(r)) -2.0823663135E+01 + G(r) 2.0910915177E-02 + K(r) 5.2268266990E+00 + L(r) 5.2059157838E+00 + Vnuc(r) 3.0579118175E+01 + V(r) -5.2477376141E+00 + Ven(r) -1.1138958778E+01 + Vrep(r) 5.8912211639E+00 + DelSq(V(r)) 1.3125071005E+03 + DelSq(Ven(r)) 6.3676925585E+02 + DelSq(Vrep(r)) 6.7573784467E+02 + DelSq(G(r)) 1.0050735377E+02 + DelSq(K(r)) -1.4130144543E+03 + + New critical point found: CP# 4 + + Number of Newton-Raphson Iterations: 2 + + Coordinates of critical point and distance from molecular origin: + X = -3.4515494827E+00 + Y = -2.6378475918E+00 + Z = -3.0319610128E+00 + R = 5.2975674920E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -3.4515494827E+00 -2.6378475918E+00 -3.0319610128E+00 5.2975674920E+00 + H2 -5.2863736227E+00 -2.6378475918E+00 -3.0319610128E+00 6.6405401572E+00 + H3 -3.0395300227E+00 -4.5771832018E+00 -3.0319610128E+00 6.2755188156E+00 + O4 3.6672604757E-06 5.6821004835E-07 -6.6928043627E-06 7.6527963708E-06 + H5 1.2590589726E-01 1.0809710582E+00 1.5784405072E+00 1.9172441572E+00 + H6 -1.3667551327E+00 -1.2917226718E+00 4.3517510720E-01 1.9302705581E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 4.0657418076E+01 2.9863515920E+01 3.4912919610E+01 + H2 5.2756990407E+01 2.3405369021E+01 2.7166865251E+01 + H3 2.8969712164E+01 4.6833712247E+01 2.8890753437E+01 + O4 2.8633510866E+01 4.2580546208E+00 6.0992554915E+01 + H5 3.7653376914E+00 3.4320044780E+01 5.5415113109E+01 + H6 4.5077616260E+01 4.2004775769E+01 1.3029207429E+01 + + The Hessian: + -1.1111371682E+06 -1.4949147853E+01 3.0700802260E+00 + -1.4949147853E+01 -1.1111462501E+06 -9.5552035412E+00 + 3.0700802260E+00 -9.5552035412E+00 -1.1111445919E+06 + + Eigenvalues of the Hessian: + -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + + Eigenvectors of the Hessian: + 4.6542700672E-01 -5.2964229860E-01 7.0912392214E-01 + 7.8970697622E-01 -1.1329018390E-01 -6.0293301945E-01 + 3.9967560986E-01 8.4062141882E-01 3.6553390692E-01 + + The stress tensor: + -2.7783102847E+05 3.5788248953E+00 -1.0932956440E+00 + 3.5788248953E+00 -2.7782905873E+05 2.2186690517E+00 + -1.0932956440E+00 2.2186690517E+00 -2.7782878255E+05 + + Eigenvalues of the stress tensor: + -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + + Eigenvectors of the stress tensor: + 7.1115041378E-01 -5.3897292700E-01 -4.5141253078E-01 + -6.0247616332E-01 -1.3628406779E-01 -7.8641536448E-01 + 3.6233625489E-01 8.3122490147E-01 -4.2163681239E-01 + + Minus divergence of the stress tensor: + -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + + Values: + Rho(r) 2.9772712230E+02 + |Grad(Rho(r))| 2.1569956239E-10 + Grad(Rho(r))x -7.4791034477E-11 + Grad(Rho(r))y 3.2756068691E-11 + Grad(Rho(r))z -1.9964879749E-10 + DelSq(Rho(r)) -3.3334280102E+06 + G(r) 6.5933603348E+01 + K(r) 8.3342293614E+05 + L(r) 8.3335700254E+05 + Vnuc(r) 1.0453723707E+06 + V(r) -8.3348886975E+05 + Ven(r) -3.1123570766E+08 + Vrep(r) 3.1040221879E+08 + DelSq(V(r)) 9.3197271548E+10 + DelSq(Ven(r)) 3.4846735432E+12 + DelSq(Vrep(r)) -3.3914762716E+12 + DelSq(G(r)) 3.1106783931E+09 + DelSq(K(r)) -9.6307949941E+10 + + New critical point found: CP# 5 + + Number of Newton-Raphson Iterations: 6 + + Coordinates of critical point and distance from molecular origin: + X = -3.5736972458E+00 + Y = -3.6936125600E+00 + Z = -4.5755053848E+00 + R = 6.8810853268E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -3.5736972458E+00 -3.6936125600E+00 -4.5755053848E+00 6.8810853268E+00 + H2 -5.4085213858E+00 -3.6936125600E+00 -4.5755053848E+00 7.9893758737E+00 + H3 -3.1616777858E+00 -5.6329481700E+00 -4.5755053848E+00 7.9159055726E+00 + O4 -1.2214409581E-01 -1.0557644000E+00 -1.5435510648E+00 1.8740617754E+00 + H5 3.7581341942E-03 2.5206089991E-02 3.4896135181E-02 4.3211234602E-02 + H6 -1.4889028958E+00 -2.3474876400E+00 -1.1083692648E+00 2.9926597669E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 3.1288715259E+01 3.2464545278E+01 4.1677683588E+01 + H2 4.2606867390E+01 2.7536625797E+01 3.4938631351E+01 + H3 2.3541188914E+01 4.5365139834E+01 3.5310988995E+01 + O4 3.7369661507E+00 3.4288223543E+01 5.5450786044E+01 + H5 4.9893878631E+00 3.5684578022E+01 5.3859275214E+01 + H6 2.9835945130E+01 5.1666618485E+01 2.1737981758E+01 + + The Hessian: + -7.7277704279E+00 5.1509109681E-02 8.2946094699E-02 + 5.1509109681E-02 -7.3181835810E+00 5.9009172090E-01 + 8.2946094699E-02 5.9009172090E-01 -6.9010835978E+00 + + Eigenvalues of the Hessian: + -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + + Eigenvectors of the Hessian: + 7.0091978902E-01 -7.0900189465E-01 7.7638667861E-02 + 5.4927385422E-01 6.0601708268E-01 5.7536208475E-01 + -4.5498316719E-01 -3.6063778072E-01 8.1420556906E-01 + + The stress tensor: + -1.9517587018E+00 1.8017240661E-02 2.0418729062E-02 + 1.8017240661E-02 -1.8448737625E+00 1.5248526377E-01 + 2.0418729062E-02 1.5248526377E-01 -1.7411136290E+00 + + Eigenvalues of the stress tensor: + -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + + Eigenvectors of the stress tensor: + 7.0299920037E-01 7.0623460037E-01 8.3814160591E-02 + -6.1039466514E-01 5.3867917126E-01 5.8072635830E-01 + 3.6498010501E-01 -4.5940988200E-01 8.0977285906E-01 + + Minus divergence of the stress tensor: + -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + + Values: + Rho(r) 3.8886986468E-01 + |Grad(Rho(r))| 6.1124468441E-14 + Grad(Rho(r))x 6.2493413222E-15 + Grad(Rho(r))y 3.5594357323E-14 + Grad(Rho(r))z 4.9296938059E-14 + DelSq(Rho(r)) -2.1947037607E+01 + G(r) 2.5493345848E-02 + K(r) 5.5122527475E+00 + L(r) 5.4867594017E+00 + Vnuc(r) 2.9159184886E+01 + V(r) -5.5377460934E+00 + Ven(r) -1.1339128281E+01 + Vrep(r) 5.8013821872E+00 + DelSq(V(r)) 1.3727117576E+03 + DelSq(Ven(r)) 6.3995772727E+02 + DelSq(Vrep(r)) 7.3275403035E+02 + DelSq(G(r)) 1.0481904556E+02 + DelSq(K(r)) -1.4775308032E+03 + + New critical point found: CP# 6 + + Number of Newton-Raphson Iterations: 5 + + Coordinates of critical point and distance from molecular origin: + X = -2.1159452443E+00 + Y = -1.3761782386E+00 + Z = -3.4590952877E+00 + R = 4.2821059108E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -2.1159452443E+00 -1.3761782386E+00 -3.4590952877E+00 4.2821059108E+00 + H2 -3.9507693843E+00 -1.3761782386E+00 -3.4590952877E+00 5.4284238488E+00 + H3 -1.7039257843E+00 -3.3155138486E+00 -3.4590952877E+00 5.0854041500E+00 + O4 1.3356079057E+00 1.2616699214E+00 -4.2714096775E-01 1.8862950126E+00 + H5 1.4615101357E+00 2.3426404114E+00 1.1513062323E+00 2.9915684873E+00 + H6 -3.1150894280E-02 -3.0053318645E-02 8.0408322525E-03 4.4025392211E-02 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 2.9612832693E+01 1.8746331910E+01 5.3881769032E+01 + H2 4.6701698935E+01 1.4685515533E+01 3.9584764983E+01 + H3 1.9576309359E+01 4.0690042612E+01 4.2859325753E+01 + O4 4.5077197925E+01 4.1979247757E+01 1.3087829414E+01 + H5 2.9244868517E+01 5.1543539969E+01 2.2634451221E+01 + H6 4.5037265382E+01 4.3049976171E+01 1.0523616077E+01 + + The Hessian: + -6.8661881145E+00 5.9941624840E-01 -1.7589920589E-01 + 5.9941624840E-01 -6.9186110919E+00 -1.7267263822E-01 + -1.7589920589E-01 -1.7267263822E-01 -7.4520372791E+00 + + Eigenvalues of the Hessian: + -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + + Eigenvectors of the Hessian: + -5.0088822177E-02 -7.0493105398E-01 7.0750499577E-01 + 3.2985919193E-01 6.5696643828E-01 6.7792920904E-01 + 9.4270038898E-01 -2.6733370179E-01 -1.9962131273E-01 + + The stress tensor: + -1.7340143330E+00 1.5555033186E-01 -4.4908538559E-02 + 1.5555033186E-01 -1.7446717455E+00 -4.0566294368E-02 + -4.4908538559E-02 -4.0566294368E-02 -1.8799091529E+00 + + Eigenvalues of the stress tensor: + -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + + Eigenvectors of the stress tensor: + -6.8563873943E-01 -1.7545392754E-01 7.0648102473E-01 + 5.9109716995E-01 4.3224373791E-01 6.8100623104E-01 + -4.2485721680E-01 8.8452318814E-01 -1.9265273156E-01 + + Minus divergence of the stress tensor: + 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + + Values: + Rho(r) 3.7740877198E-01 + |Grad(Rho(r))| 2.1477185812E-09 + Grad(Rho(r))x -1.5197861459E-09 + Grad(Rho(r))y -1.4630867316E-09 + Grad(Rho(r))z 4.0289252967E-10 + DelSq(Rho(r)) -2.1236836485E+01 + G(r) 2.4693055034E-02 + K(r) 5.3339021764E+00 + L(r) 5.3092091213E+00 + Vnuc(r) 2.9538651809E+01 + V(r) -5.3585952314E+00 + Ven(r) -1.1148146305E+01 + Vrep(r) 5.7895510739E+00 + DelSq(V(r)) 1.3251634892E+03 + DelSq(Ven(r)) 6.2730752068E+02 + DelSq(Vrep(r)) 6.9785596856E+02 + DelSq(G(r)) 1.0116363399E+02 + DelSq(K(r)) -1.4263271232E+03 + + New critical point found: CP# 7 + + Number of Newton-Raphson Iterations: 15 + + Coordinates of critical point and distance from molecular origin: + X = 1.4598186382E+00 + Y = 4.9407804278E-03 + Z = -3.4569822680E-04 + R = 1.4598270402E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 1.4598270402E+00 + H2 -3.7500550179E-01 4.9407804278E-03 -3.4569822680E-04 3.7503820764E-01 + H3 1.8718380982E+00 -1.9343948296E+00 -3.4569822680E-04 2.6917766144E+00 + O4 4.9113717882E+00 2.6427889404E+00 3.0316086218E+00 6.3479569202E+00 + H5 5.0372740182E+00 3.7237594304E+00 4.6100558218E+00 7.7777328644E+00 + H6 3.5446129882E+00 1.3510657004E+00 3.4667904218E+00 5.1389002317E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 8.9805608137E+01 1.9391777154E-01 1.3568079676E-02 + H2 8.9243313889E+01 7.5484057206E-01 5.2813424826E-02 + H3 4.4058408715E+01 4.5941590340E+01 7.3583555958E-03 + O4 5.0686713112E+01 2.4602545317E+01 2.8526967195E+01 + H5 4.0364900262E+01 2.8605219262E+01 3.6350613725E+01 + H6 4.3611193317E+01 1.5242771989E+01 4.2424429677E+01 + + The Hessian: + 9.2151673243E-01 -6.8718457958E-03 7.1651163806E-04 + -6.8718457958E-03 -1.7516750979E+00 5.9577066272E-05 + 7.1651163806E-04 5.9577066272E-05 -1.7139147334E+00 + + Eigenvalues of the Hessian: + -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + + Ellipticity: 2.2041955535E-02 + + Eigenvectors of the Hessian: + 2.5710587397E-03 -2.6763502048E-04 9.9999665901E-01 + 9.9999537324E-01 1.6264749329E-03 -2.5706201308E-03 + -1.6257815109E-03 9.9999864147E-01 2.7181554479E-04 + + The stress tensor: + 2.0031990820E-01 -8.2978085627E-03 3.2203751799E-04 + -8.2978085627E-03 -4.8818898425E-01 5.2759305474E-05 + 3.2203751799E-04 5.2759305474E-05 -5.0216266471E-01 + + Eigenvalues of the stress tensor: + -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + + Eigenvectors of the stress tensor: + -5.0657324892E-04 1.2047223992E-02 9.9992730125E-01 + -4.0762894734E-03 9.9991909717E-01 -1.2049190238E-02 + 9.9999156359E-01 4.0820969297E-03 4.5742429336E-04 + + Minus divergence of the stress tensor: + 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + + Values: + Rho(r) 3.6302584371E-01 + |Grad(Rho(r))| 5.4430943550E-16 + Grad(Rho(r))x -5.4379515214E-16 + Grad(Rho(r))y 1.8323016715E-17 + Grad(Rho(r))z 1.4961989980E-17 + DelSq(Rho(r)) -2.5440730989E+00 + G(r) 7.7006733025E-02 + K(r) 7.1302500774E-01 + L(r) 6.3601827472E-01 + Vnuc(r) 1.0101412441E+01 + V(r) -7.9003174077E-01 + Ven(r) -3.6670737740E+00 + Vrep(r) 2.8770420332E+00 + DelSq(V(r)) 1.5210139136E+01 + DelSq(Ven(r)) 2.5698731652E+01 + DelSq(Vrep(r)) -1.0488592516E+01 + DelSq(G(r)) 5.3277732211E+00 + DelSq(K(r)) -2.0537912357E+01 + + Point is a Bond Critical Point (BCP) + ------------------------------------ + Bond path linked to nuclear attractor H2 + Attractor coordinates = 1.7869494989E+00 1.3681113874E-03 -8.1905332252E-05 + Euclidean distance from attractor to nucleus = 4.7894255398E-02 + Number of steps from BCP to attractor = 327 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 3.2715356381E-01 + Euclidean distance from BCP to attractor = 3.2715047540E-01 + Euclidean distance from BCP to nucleus = 3.7503820764E-01 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -9.9986272500E-01 1.0000000000E+00 + 1.6538091880E-02 1.5718075998E+00 + -1.0112728002E-03 3.1250537993E+00 + + Bond path linked to nuclear attractor O1 + Attractor coordinates = 4.8310648011E-06 6.1731854149E-06 -2.3794189202E-07 + Euclidean distance from attractor to nucleus = 7.8424499759E-06 + Number of steps from BCP to attractor = 1459 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 1.4598613985E+00 + Euclidean distance from BCP to attractor = 1.4598221882E+00 + Euclidean distance from BCP to nucleus = 1.4598270402E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + 9.9990669170E-01 1.3613868209E-02 + 1.3613868209E-02 1.1271558482E-03 + 1.1271558482E-03 1.0000000000E+00 + + Total bond path length = 1.7870149623E+00 + Distance between attractors = 1.7869451887E+00 + Distance between nuclei = 1.8348241400E+00 + Sum of distances between BCP and attractors = 1.7869726636E+00 + Sum of distances between BCP and nuclei = 1.8348652478E+00 + Total bond path length minus distance between attractors = 6.9773627026E-05 + Total bond path length minus distance between nuclei = -4.7809177689E-02 + Total bond path length minus sum of distances between BCP and attractors = 4.2298696140E-05 + Total bond path length minus sum of distances between BCP and nuclei = -4.7850285526E-02 + + New critical point found: CP# 8 + + Number of Newton-Raphson Iterations: 15 + + Coordinates of critical point and distance from molecular origin: + X = -3.0910630046E-01 + Y = 1.4862371625E+00 + Z = -3.4146917473E-04 + R = 1.5180407520E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 1.5180407520E+00 + H2 -2.1439304405E+00 1.4862371625E+00 -3.4146917473E-04 2.6087044205E+00 + H3 1.0291315954E-01 -4.5309844749E-01 -3.4146917473E-04 4.6463904068E-01 + O4 3.1424468495E+00 4.1240853225E+00 3.0316128508E+00 6.0061408930E+00 + H5 3.2683490795E+00 5.2050558125E+00 4.6100600508E+00 7.6829268765E+00 + H6 1.7756880495E+00 2.8323620825E+00 3.4667946508E+00 4.8160157980E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 1.1748836663E+01 7.8251156066E+01 1.2888153841E-02 + H2 5.5269133653E+01 3.4730865298E+01 7.4997927423E-03 + H3 1.2796595621E+01 7.7203332743E+01 4.2107405091E-02 + O4 3.1547526852E+01 4.3365097855E+01 3.0314904468E+01 + H5 2.5176248311E+01 4.2647302626E+01 3.6872730866E+01 + H6 2.1635759925E+01 3.6023223578E+01 4.6041852091E+01 + + The Hessian: + -1.1072912373E+00 -3.9923482755E-01 3.3770619134E-04 + -3.9923482755E-01 6.8704783614E-01 -2.8558103339E-04 + 3.3770619134E-04 -2.8558103339E-04 -1.1630965850E+00 + + Eigenvalues of the Hessian: + -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + + Ellipticity: 2.4949590001E-02 + + Eigenvectors of the Hessian: + 9.7812567204E-01 9.0972734085E-03 -2.0781580621E-01 + 2.0780509739E-01 2.1174142603E-03 9.7816796004E-01 + -9.3386935236E-03 9.9995637714E-01 -1.8063745975E-04 + + The stress tensor: + -3.1380538369E-01 -1.0750375779E-01 9.7979568083E-05 + -1.0750375779E-01 1.3906648993E-01 6.0544870448E-05 + 9.7979568083E-05 6.0544870448E-05 -3.4896004417E-01 + + Eigenvalues of the stress tensor: + -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + + Eigenvectors of the stress tensor: + -9.7006493300E-03 9.7549262562E-01 -2.1981818569E-01 + -2.2609337550E-03 2.1980657021E-01 9.7554085505E-01 + 9.9995039156E-01 9.9603740980E-03 7.3257747012E-05 + + Minus divergence of the stress tensor: + -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + + Values: + Rho(r) 2.9585367992E-01 + |Grad(Rho(r))| 5.1867941843E-17 + Grad(Rho(r))x -4.5102810375E-17 + Grad(Rho(r))y 2.2551405188E-17 + Grad(Rho(r))z 1.2143064332E-17 + DelSq(Rho(r)) -1.5833399861E+00 + G(r) 6.3931970696E-02 + K(r) 4.5976696723E-01 + L(r) 3.9583499653E-01 + Vnuc(r) 9.4752604254E+00 + V(r) -5.2369893793E-01 + Ven(r) -2.8032906650E+00 + Vrep(r) 2.2795917271E+00 + DelSq(V(r)) 3.1853751837E+00 + DelSq(Ven(r)) 1.5002558710E+01 + DelSq(Vrep(r)) -1.1817183527E+01 + DelSq(G(r)) 3.1903740932E+00 + DelSq(K(r)) -6.3757492769E+00 + + Point is a Bond Critical Point (BCP) + ------------------------------------ + Bond path linked to nuclear attractor H3 + Attractor coordinates = -4.0205377508E-01 1.8997793707E+00 -9.2565253019E-05 + Euclidean distance from attractor to nucleus = 4.0792395223E-02 + Number of steps from BCP to attractor = 423 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 4.2386968280E-01 + Euclidean distance from BCP to attractor = 4.2385900130E-01 + Euclidean distance from BCP to nucleus = 4.6463904068E-01 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + 2.2909645033E-01 1.0000000000E+00 + -9.7340305209E-01 1.5719429016E+00 + -1.1465745098E-03 4.9435384791E+00 + + Bond path linked to nuclear attractor O1 + Attractor coordinates = 4.8310648017E-06 6.1731854152E-06 -2.3794189202E-07 + Euclidean distance from attractor to nucleus = 7.8424499764E-06 + Number of steps from BCP to attractor = 1518 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 1.5181361551E+00 + Euclidean distance from BCP to attractor = 1.5180356918E+00 + Euclidean distance from BCP to nucleus = 1.5180407520E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -2.0346265584E-01 9.7907730985E-01 + 9.7907730985E-01 3.2510029785E-03 + 3.2510029785E-03 1.0000000000E+00 + + Total bond path length = 1.9420058379E+00 + Distance between attractors = 1.9418520370E+00 + Distance between nuclei = 1.9826201461E+00 + Sum of distances between BCP and attractors = 1.9418946931E+00 + Sum of distances between BCP and nuclei = 1.9826797927E+00 + Total bond path length minus distance between attractors = 1.5380095875E-04 + Total bond path length minus distance between nuclei = -4.0614308151E-02 + Total bond path length minus sum of distances between BCP and attractors = 1.1114478346E-04 + Total bond path length minus sum of distances between BCP and nuclei = -4.0673954781E-02 + + New critical point found: CP# 9 + + Number of Newton-Raphson Iterations: 17 + + Coordinates of critical point and distance from molecular origin: + X = -1.3329357989E+00 + Y = -9.6895211211E-01 + Z = -2.0078200869E+00 + R = 2.5974848490E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -1.3329357989E+00 -9.6895211211E-01 -2.0078200869E+00 2.5974848490E+00 + H2 -3.1677599389E+00 -9.6895211211E-01 -2.0078200869E+00 3.8736175247E+00 + H3 -9.2091633892E-01 -2.9082877221E+00 -2.0078200869E+00 3.6520632359E+00 + O4 2.1186173511E+00 1.6688960479E+00 1.0241342331E+00 2.8848924462E+00 + H5 2.2445195811E+00 2.7498665379E+00 2.6025814331E+00 4.4014843226E+00 + H6 7.5185855108E-01 3.7717280789E-01 1.4593160331E+00 1.6843853159E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 3.0874815123E+01 2.1902900383E+01 5.0622814590E+01 + H2 5.4862996827E+01 1.4485879686E+01 3.1220434627E+01 + H3 1.4605562490E+01 5.2782101421E+01 3.3351710273E+01 + O4 4.7255146526E+01 3.5344763112E+01 2.0793389458E+01 + H5 3.0660236782E+01 3.8664494111E+01 3.6249052263E+01 + H6 2.6511004477E+01 1.2939561578E+01 6.0040541780E+01 + + The Hessian: + 1.6615161474E-02 2.3028591554E-02 3.9455446024E-02 + 2.3028591554E-02 2.0469484091E-03 2.6617760886E-02 + 3.9455446024E-02 2.6617760886E-02 4.0020663232E-02 + + Eigenvalues of the Hessian: + -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + + Ellipticity: 4.4160747097E-01 + + Eigenvectors of the Hessian: + -7.2574215521E-01 4.0186043955E-01 5.5839637469E-01 + 6.5781817636E-01 6.4299374728E-01 3.9221714371E-01 + 2.0142882366E-01 -6.5197180007E-01 7.3099876943E-01 + + The stress tensor: + -3.2708158772E-03 1.0425668963E-03 2.1610004421E-03 + 1.0425668963E-03 -4.1275829100E-03 1.3842562874E-03 + 2.1610004421E-03 1.3842562874E-03 -1.3722546261E-03 + + Eigenvalues of the stress tensor: + -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + + Eigenvectors of the stress tensor: + -6.4185497006E-01 5.6321966119E-01 5.2039005627E-01 + 7.6072283160E-01 5.5312861569E-01 3.3963142963E-01 + 9.6555532719E-02 -6.1386671824E-01 7.8348240653E-01 + + Minus divergence of the stress tensor: + -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + + Values: + Rho(r) 1.3899231270E-02 + |Grad(Rho(r))| 2.8714782908E-17 + Grad(Rho(r))x -2.0816681712E-17 + Grad(Rho(r))y -1.2143064332E-17 + Grad(Rho(r))z -1.5612511284E-17 + DelSq(Rho(r)) 5.8682773115E-02 + G(r) 1.1720673346E-02 + K(r) -2.9500199328E-03 + L(r) -1.4670693279E-02 + Vnuc(r) 7.2058283645E+00 + V(r) -8.7706534134E-03 + Ven(r) -1.0015547493E-01 + Vrep(r) 9.1384821515E-02 + DelSq(V(r)) -6.4466659104E-02 + DelSq(Ven(r)) -4.2285799102E-01 + DelSq(Vrep(r)) 3.5839133192E-01 + DelSq(G(r)) 7.2758987382E-02 + DelSq(K(r)) -8.2923282775E-03 + + Point is a Bond Critical Point (BCP) + ------------------------------------ + Bond path linked to nuclear attractor O1 + Attractor coordinates = 4.8310647989E-06 6.1731854121E-06 -2.3794189417E-07 + Euclidean distance from attractor to nucleus = 7.8424499723E-06 + Number of steps from BCP to attractor = 2599 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 2.5998072572E+00 + Euclidean distance from BCP to attractor = 2.5974894470E+00 + Euclidean distance from BCP to nucleus = 2.5974848490E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -4.3452707610E-01 1.0000000000E+00 + -3.5237078719E-01 2.5478763308E+00 + -8.2886732863E-01 3.8229624339E+00 + + Bond path linked to nuclear attractor H6 + Attractor coordinates = -2.1159452445E+00 -1.3761782389E+00 -3.4590952877E+00 + Euclidean distance from attractor to nucleus = 4.4025392530E-02 + Number of steps from BCP to attractor = 1867 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 1.8671547819E+00 + Euclidean distance from BCP to attractor = 1.6985689914E+00 + Euclidean distance from BCP to nucleus = 1.6843853159E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -7.1917797568E-01 -6.7757407444E-01 + -6.7757407444E-01 1.5387141692E-01 + 1.5387141692E-01 1.0000000000E+00 + + Total bond path length = 4.4669620391E+00 + Distance between attractors = 4.2821100898E+00 + Distance between nuclei = 4.2637369357E+00 + Sum of distances between BCP and attractors = 4.2960584385E+00 + Sum of distances between BCP and nuclei = 4.2818701649E+00 + Total bond path length minus distance between attractors = 1.8485194925E-01 + Total bond path length minus distance between nuclei = 2.0322510340E-01 + Total bond path length minus sum of distances between BCP and attractors = 1.7090360060E-01 + Total bond path length minus sum of distances between BCP and nuclei = 1.8509187417E-01 + + New critical point found: CP# 10 + + Number of Newton-Raphson Iterations: 13 + + Coordinates of critical point and distance from molecular origin: + X = -3.5456324459E+00 + Y = -3.4724257176E+00 + Z = -4.2585350231E+00 + R = 6.5394472510E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -3.5456324459E+00 -3.4724257176E+00 -4.2585350231E+00 6.5394472510E+00 + H2 -5.3804565859E+00 -3.4724257176E+00 -4.2585350231E+00 7.6903949171E+00 + H3 -3.1336129859E+00 -5.4117613276E+00 -4.2585350231E+00 7.5658318483E+00 + O4 -9.4079295906E-02 -8.3457755764E-01 -1.2265807031E+00 1.4865634312E+00 + H5 3.1822934094E-02 2.4639293236E-01 3.5186649687E-01 4.3073449812E-01 + H6 -1.4608380959E+00 -2.1263007976E+00 -7.9139890313E-01 2.6984282922E+00 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 3.2832945923E+01 3.2072830944E+01 4.0632680254E+01 + H2 4.4397593216E+01 2.6841736813E+01 3.3624471633E+01 + H3 2.4467660756E+01 4.5666943284E+01 3.4254100663E+01 + O4 3.6284703322E+00 3.4153643427E+01 5.5599805572E+01 + H5 4.2369084191E+00 3.4891885601E+01 5.4775546419E+01 + H6 3.2776696202E+01 5.1996906021E+01 1.7054512851E+01 + + The Hessian: + -1.3667819009E+00 6.6730385582E-02 1.2738250297E-01 + 6.6730385582E-02 -6.7962471867E-01 1.0141011755E+00 + 1.2738250297E-01 1.0141011755E+00 9.9435356311E-02 + + Eigenvalues of the Hessian: + -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + + Ellipticity: 2.5167943335E-02 + + Eigenvectors of the Hessian: + 7.0282155357E-01 -7.0833635124E-01 6.5585648868E-02 + 5.5912827664E-01 6.0705881252E-01 5.6467262054E-01 + -4.3979248981E-01 -3.6019329761E-01 8.2270490109E-01 + + The stress tensor: + -3.9677224560E-01 2.8943480978E-02 3.0569789254E-02 + 2.8943480978E-02 -2.1395244438E-01 2.6626211266E-01 + 3.0569789254E-02 2.6626211266E-01 -1.8305516722E-02 + + Eigenvalues of the stress tensor: + -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + + Eigenvectors of the stress tensor: + 7.0622945296E-01 7.0418949596E-01 7.3192305281E-02 + -6.0837432521E-01 5.5074014936E-01 5.7145950714E-01 + 3.6210584115E-01 -4.4810985445E-01 8.1735972383E-01 + + Minus divergence of the stress tensor: + -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + + Values: + Rho(r) 3.2404573413E-01 + |Grad(Rho(r))| 5.3300101655E-15 + Grad(Rho(r))x -3.6030206596E-15 + Grad(Rho(r))y 1.8223270115E-15 + Grad(Rho(r))z 3.4794216119E-15 + DelSq(Rho(r)) -1.9469712633E+00 + G(r) 7.1143695441E-02 + K(r) 5.5788651125E-01 + L(r) 4.8674281581E-01 + Vnuc(r) 9.5592919657E+00 + V(r) -6.2903020670E-01 + Ven(r) -3.0976477828E+00 + Vrep(r) 2.4686175761E+00 + DelSq(V(r)) 8.5535492072E+00 + DelSq(Ven(r)) 1.8611666754E+01 + DelSq(Vrep(r)) -1.0058117547E+01 + DelSq(G(r)) 3.8645024043E+00 + DelSq(K(r)) -1.2418051611E+01 + + Point is a Bond Critical Point (BCP) + ------------------------------------ + Bond path linked to nuclear attractor O4 + Attractor coordinates = -3.4515494827E+00 -2.6378475918E+00 -3.0319610128E+00 + Euclidean distance from attractor to nucleus = 7.6527963708E-06 + Number of steps from BCP to attractor = 1486 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 1.4866183058E+00 + Euclidean distance from BCP to attractor = 1.4865584600E+00 + Euclidean distance from BCP to nucleus = 1.4865634312E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -6.1826888679E-02 1.0000000000E+00 + -5.5780793533E-01 2.5457288633E+00 + -8.2766402793E-01 4.6020005335E+00 + + Bond path linked to nuclear attractor H5 + Attractor coordinates = -3.5736972458E+00 -3.6936125600E+00 -4.5755053848E+00 + Euclidean distance from attractor to nucleus = 4.3211234600E-02 + Number of steps from BCP to attractor = 387 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 3.8753925651E-01 + Euclidean distance from BCP to attractor = 3.8753253079E-01 + Euclidean distance from BCP to nucleus = 4.3073449812E-01 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + 7.7796637860E-02 5.7549061777E-01 + 5.7549061777E-01 8.1409964501E-01 + 8.1409964501E-01 1.0000000000E+00 + + Total bond path length = 1.8741575623E+00 + Distance between attractors = 1.8740568221E+00 + Distance between nuclei = 1.9172491061E+00 + Sum of distances between BCP and attractors = 1.8740909908E+00 + Sum of distances between BCP and nuclei = 1.9172979293E+00 + Total bond path length minus distance between attractors = 1.0074014433E-04 + Total bond path length minus distance between nuclei = -4.3091543868E-02 + Total bond path length minus sum of distances between BCP and attractors = 6.6571499857E-05 + Total bond path length minus sum of distances between BCP and nuclei = -4.3140367039E-02 + + New critical point found: CP# 11 + + Number of Newton-Raphson Iterations: 13 + + Coordinates of critical point and distance from molecular origin: + X = -2.3844102746E+00 + Y = -1.6322921423E+00 + Z = -3.3798458354E+00 + R = 4.4467007844E+00 + + Vectors and distances from nuclei to critical point: + Nucleus X Y Z Dist + O1 -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 4.4467007844E+00 + H2 -4.2192344146E+00 -1.6322921423E+00 -3.3798458354E+00 5.6470943461E+00 + H3 -1.9723908146E+00 -3.5716277523E+00 -3.3798458354E+00 5.2981325198E+00 + O4 1.0671428754E+00 1.0055560177E+00 -3.4789151538E-01 1.5069722385E+00 + H5 1.1930451054E+00 2.0865265077E+00 1.2305556846E+00 2.7002253209E+00 + H6 -2.9961592460E-01 -2.8616722229E-01 8.7290284623E-02 4.2341584191E-01 + + Angles of vectors with respect to YZ/XZ/XY planes: + Nucleus YZ Angle XZ Angle XY Angle + O1 3.2426692492E+01 2.1535607111E+01 4.9471201511E+01 + H2 4.8344221717E+01 1.6801084389E+01 3.6763301663E+01 + H3 2.1856323450E+01 4.2386592083E+01 3.9637751972E+01 + O4 4.5083542037E+01 4.1856641343E+01 1.3347392474E+01 + H5 2.6220808411E+01 5.0599055492E+01 2.7111484445E+01 + H6 4.5041295284E+01 4.2520490861E+01 1.1897257151E+01 + + The Hessian: + -2.8735173115E-01 1.0044835602E+00 -3.2906027290E-01 + 1.0044835602E+00 -3.9804067121E-01 -3.2603065574E-01 + -3.2906027290E-01 -3.2603065574E-01 -1.2694534445E+00 + + Eigenvalues of the Hessian: + -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + + Ellipticity: 2.4688225657E-02 + + Eigenvectors of the Hessian: + -7.5083102260E-02 -7.0273617620E-01 7.0747748686E-01 + 3.8313816338E-01 6.3469039885E-01 6.7109853626E-01 + 9.2063438754E-01 -3.2144978497E-01 -2.2159052377E-01 + + The stress tensor: + -1.1787348386E-01 2.6615124816E-01 -8.4913601725E-02 + 2.6615124816E-01 -1.4049898584E-01 -7.5374118046E-02 + -8.4913601725E-02 -7.5374118046E-02 -3.6310302310E-01 + + Eigenvalues of the stress tensor: + -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + + Eigenvectors of the stress tensor: + -6.9449334532E-01 -1.3458852522E-01 7.0679906776E-01 + 6.0537933596E-01 4.2158345579E-01 6.7511721160E-01 + -3.8883782339E-01 8.9674596107E-01 -2.1130979251E-01 + + Minus divergence of the stress tensor: + 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + + Values: + Rho(r) 3.1656981986E-01 + |Grad(Rho(r))| 3.5161062592E-16 + Grad(Rho(r))x -1.5265566589E-16 + Grad(Rho(r))y 2.8145888398E-16 + Grad(Rho(r))z -1.4528309111E-16 + DelSq(Rho(r)) -1.9548458469E+00 + G(r) 6.6382015539E-02 + K(r) 5.5509347726E-01 + L(r) 4.8871146172E-01 + Vnuc(r) 1.0205656344E+01 + V(r) -6.2147549280E-01 + Ven(r) -3.2308027902E+00 + Vrep(r) 2.6093272974E+00 + DelSq(V(r)) 9.6651755119E+00 + DelSq(Ven(r)) 1.9950484918E+01 + DelSq(Vrep(r)) -1.0285309406E+01 + DelSq(G(r)) 3.7932698798E+00 + DelSq(K(r)) -1.3458445392E+01 + + Point is a Bond Critical Point (BCP) + ------------------------------------ + Bond path linked to nuclear attractor H6 + Attractor coordinates = -2.1159452445E+00 -1.3761782389E+00 -3.4590952877E+00 + Euclidean distance from attractor to nucleus = 4.4025392549E-02 + Number of steps from BCP to attractor = 379 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 3.7941562309E-01 + Euclidean distance from BCP to attractor = 3.7940516548E-01 + Euclidean distance from BCP to nucleus = 4.2341584191E-01 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + -7.0753304304E-01 1.0000000000E+00 + -6.7798166608E-01 1.3701083402E+00 + 1.9934355637E-01 3.9056652426E+00 + + Bond path linked to nuclear attractor O4 + Attractor coordinates = -3.4515494827E+00 -2.6378475918E+00 -3.0319610128E+00 + Euclidean distance from attractor to nucleus = 7.6527963708E-06 + Number of steps from BCP to attractor = 1507 + Step size = 1.0000000000E-03 + Path length from BCP to attractor = 1.5070531533E+00 + Euclidean distance from BCP to attractor = 1.5069677174E+00 + Euclidean distance from BCP to nucleus = 1.5069722385E+00 + Unit vector from attractor in the bond path direction: + Cartesian Coords. Spherical Coords. + 7.1592743358E-01 6.5760670233E-01 + 6.5760670233E-01 -2.3452363399E-01 + -2.3452363399E-01 1.0000000000E+00 + + Total bond path length = 1.8864687764E+00 + Distance between attractors = 1.8862905200E+00 + Distance between nuclei = 1.9302750439E+00 + Sum of distances between BCP and attractors = 1.8863728829E+00 + Sum of distances between BCP and nuclei = 1.9303880804E+00 + Total bond path length minus distance between attractors = 1.7825638204E-04 + Total bond path length minus distance between nuclei = -4.3806267494E-02 + Total bond path length minus sum of distances between BCP and attractors = 9.5893532478E-05 + Total bond path length minus sum of distances between BCP and nuclei = -4.3919304022E-02 + + Searching for CP connectivities: + Moderate searching for CP connectivities will be done + + Determining CP connectivity for atom O1 : 3 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom O1 + + Determining CP connectivity for atom H2 : 1 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom H2 + + Determining CP connectivity for atom H3 : 1 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom H3 + + Determining CP connectivity for atom O4 : 2 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom O4 + + Determining CP connectivity for atom H5 : 1 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom H5 + + Determining CP connectivity for atom H6 : 2 BCPs; Moderate searching of 0 RCPs and 0 CCPs + Writing AIMInt input file for atom H6 + +Total number of electron density critical points found = 11 + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.83106480172134E-06 6.17318541519390E-06 -2.37941892024379E-07 + Type = (3,-3) NACP O1 + Rho = 2.9776892279E+02 Rho at Nucleus = 2.9776888862E+02 + GradRho = -9.8046570862E-15 -2.3092638912E-14 1.1102230246E-15 + HessRho_EigVals = -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + HessRho_EigVec1 = -7.0202611254E-01 7.1214769258E-01 -2.2363503519E-03 + HessRho_EigVec2 = 7.1212528462E-01 7.0202389233E-01 6.3272110575E-03 + HessRho_EigVec3 = -6.0758801337E-03 -2.8493057511E-03 9.9997748232E-01 + DelSqRho = -3.3340394627E+06 + Bond Ellipticity = NA + V = -8.3364197085E+05 + G = 6.6052593980E+01 + K = 8.3357591826E+05 + L = 8.3350986566E+05 + Vnuc = 1.0200923270E+06 + Ven = -3.0375179335E+08 + Vrep = 3.0291815138E+08 + DelSqV = 9.3214531685E+10 + DelSqVen = 3.4010280765E+12 + DelSqVrep = -3.3078135449E+12 + DelSqG = 3.1113841803E+09 + DelSqK = -9.6325915865E+10 + Stress_EigVals = -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + Stress_EigVec1 = -3.0651869346E-03 5.8877716151E-04 9.9999512897E-01 + Stress_EigVec2 = 7.4948728731E-01 6.6201598728E-01 1.9075480386E-03 + Stress_EigVec3 = -6.6201163946E-01 7.4948948353E-01 -2.4704837523E-03 + -DivStress = -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + ESP = -2.2321451825E+01 ESP at Nucleus = -2.2321452143E+01 + ESPe = -2.5260023198E+01 ESPe at Nucleus = -2.5260022880E+01 + ESPn = 2.9385713735E+00 ESPn at Nucleus = 2.9385707370E+00 + +CP# 2 Coords = 1.78694949883960E+00 1.36811138810035E-03 -8.19053322982093E-05 + Type = (3,-3) NACP H2 + Rho = 4.1919680020E-01 Rho at Nucleus = 4.1080604056E-01 + GradRho = -1.0608998353E-12 2.5213772042E-14 -1.6759597182E-15 + HessRho_EigVals = -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + HessRho_EigVec1 = 1.6573568930E-02 9.9985043441E-01 -4.9422291773E-03 + HessRho_EigVec2 = -9.5113225733E-04 4.9586714832E-03 9.9998725338E-01 + HessRho_EigVec3 = 9.9986219659E-01 -1.6568656959E-02 1.0331728843E-03 + DelSqRho = -2.3128641871E+01 + Bond Ellipticity = NA + V = -5.8460218760E+00 + G = 3.1930704090E-02 + K = 5.8140911719E+00 + L = 5.7821604679E+00 + Vnuc = 2.7220353589E+01 + Ven = -1.1410685125E+01 + Vrep = 5.5646632490E+00 + DelSqV = 1.4236238486E+03 + DelSqVen = 6.2956980979E+02 + DelSqVrep = 7.9405403877E+02 + DelSqG = 1.0844192784E+02 + DelSqK = -1.5320657764E+03 + Stress_EigVals = -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + Stress_EigVec1 = -1.0986955119E-03 -7.4711431710E-03 9.9997148704E-01 + Stress_EigVec2 = 2.4985681289E-02 9.9965970296E-01 7.4962661598E-03 + Stress_EigVec3 = 9.9968720538E-01 -2.4993204987E-02 9.1165002698E-04 + -DivStress = 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + ESP = -9.8948259077E-01 ESP at Nucleus = -9.9214869099E-01 + ESPe = -7.3305054347E+00 ESPe at Nucleus = -7.2035839459E+00 + ESPn = 6.3410228439E+00 ESPn at Nucleus = 6.2114352549E+00 + +CP# 3 Coords = -4.02053775082183E-01 1.89977937074723E+00 -9.25652530184300E-05 + Type = (3,-3) NACP H3 + Rho = 3.6426684099E-01 Rho at Nucleus = 3.5874231310E-01 + GradRho = 2.8298674168E-13 -1.1467773346E-12 -2.3440450969E-15 + HessRho_EigVals = -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + HessRho_EigVec1 = 9.7311742668E-01 2.2873790253E-01 -2.6859743748E-02 + HessRho_EigVec2 = 2.6388942326E-02 5.1172036506E-03 9.9963865369E-01 + HessRho_EigVec3 = -2.2879269571E-01 9.7347459452E-01 1.0565112693E-03 + DelSqRho = -2.0823663135E+01 + Bond Ellipticity = NA + V = -5.2477376141E+00 + G = 2.0910915177E-02 + K = 5.2268266990E+00 + L = 5.2059157838E+00 + Vnuc = 3.0579118175E+01 + Ven = -1.1138958778E+01 + Vrep = 5.8912211639E+00 + DelSqV = 1.3125071005E+03 + DelSqVen = 6.3676925585E+02 + DelSqVrep = 6.7573784467E+02 + DelSqG = 1.0050735377E+02 + DelSqK = -1.4130144543E+03 + Stress_EigVals = -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + Stress_EigVec1 = -1.4117322466E-02 -4.5756463715E-03 9.9988987627E-01 + Stress_EigVec2 = 9.7108283737E-01 2.3828355534E-01 1.4801020785E-02 + Stress_EigVec3 = -2.3832503891E-01 9.7118484889E-01 1.0794058721E-03 + -DivStress = -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + ESP = -9.7626984993E-01 ESP at Nucleus = -9.7541162228E-01 + ESPe = -7.0410148306E+00 ESPe at Nucleus = -6.9454817500E+00 + ESPn = 6.0647449807E+00 ESPn at Nucleus = 5.9700701277E+00 + +CP# 4 Coords = -3.45154948273952E+00 -2.63784759178995E+00 -3.03196101280436E+00 + Type = (3,-3) NACP O4 + Rho = 2.9772712230E+02 Rho at Nucleus = 2.9772708976E+02 + GradRho = -7.4791034477E-11 3.2756068691E-11 -1.9964879749E-10 + HessRho_EigVals = -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + HessRho_EigVec1 = 4.6542700672E-01 7.8970697622E-01 3.9967560986E-01 + HessRho_EigVec2 = -5.2964229860E-01 -1.1329018390E-01 8.4062141882E-01 + HessRho_EigVec3 = 7.0912392214E-01 -6.0293301945E-01 3.6553390692E-01 + DelSqRho = -3.3334280102E+06 + Bond Ellipticity = NA + V = -8.3348886975E+05 + G = 6.5933603348E+01 + K = 8.3342293614E+05 + L = 8.3335700254E+05 + Vnuc = 1.0453723707E+06 + Ven = -3.1123570766E+08 + Vrep = 3.1040221879E+08 + DelSqV = 9.3197271548E+10 + DelSqVen = 3.4846735432E+12 + DelSqVrep = -3.3914762716E+12 + DelSqG = 3.1106783931E+09 + DelSqK = -9.6307949941E+10 + Stress_EigVals = -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + Stress_EigVec1 = 7.1115041378E-01 -6.0247616332E-01 3.6233625489E-01 + Stress_EigVec2 = -5.3897292700E-01 -1.3628406779E-01 8.3122490147E-01 + Stress_EigVec3 = -4.5141253078E-01 -7.8641536448E-01 -4.2163681239E-01 + -DivStress = -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + ESP = -2.2351383013E+01 ESP at Nucleus = -2.2351383307E+01 + ESPe = -2.5211093671E+01 ESPe at Nucleus = -2.5211091770E+01 + ESPn = 2.8597106583E+00 ESPn at Nucleus = 2.8597084626E+00 + +CP# 5 Coords = -3.57369724580578E+00 -3.69361256000922E+00 -4.57550538481864E+00 + Type = (3,-3) NACP H5 + Rho = 3.8886986468E-01 Rho at Nucleus = 3.8235504885E-01 + GradRho = 6.2493413222E-15 3.5594357323E-14 4.9296938059E-14 + HessRho_EigVals = -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + HessRho_EigVec1 = 7.0091978902E-01 5.4927385422E-01 -4.5498316719E-01 + HessRho_EigVec2 = -7.0900189465E-01 6.0601708268E-01 -3.6063778072E-01 + HessRho_EigVec3 = 7.7638667861E-02 5.7536208475E-01 8.1420556906E-01 + DelSqRho = -2.1947037607E+01 + Bond Ellipticity = NA + V = -5.5377460934E+00 + G = 2.5493345848E-02 + K = 5.5122527475E+00 + L = 5.4867594017E+00 + Vnuc = 2.9159184886E+01 + Ven = -1.1339128281E+01 + Vrep = 5.8013821872E+00 + DelSqV = 1.3727117576E+03 + DelSqVen = 6.3995772727E+02 + DelSqVrep = 7.3275403035E+02 + DelSqG = 1.0481904556E+02 + DelSqK = -1.4775308032E+03 + Stress_EigVals = -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + Stress_EigVec1 = 7.0299920037E-01 -6.1039466514E-01 3.6498010501E-01 + Stress_EigVec2 = 7.0623460037E-01 5.3867917126E-01 -4.5940988200E-01 + Stress_EigVec3 = 8.3814160591E-02 5.8072635830E-01 8.0977285906E-01 + -DivStress = -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + ESP = -1.0140453762E+00 ESP at Nucleus = -1.0143109077E+00 + ESPe = -7.0311004614E+00 ESPe at Nucleus = -6.9237134439E+00 + ESPn = 6.0170550852E+00 ESPn at Nucleus = 5.9094025362E+00 + +CP# 6 Coords = -2.11594524428032E+00 -1.37617823864509E+00 -3.45909528774746E+00 + Type = (3,-3) NACP H6 + Rho = 3.7740877198E-01 Rho at Nucleus = 3.7087032484E-01 + GradRho = -1.5197861459E-09 -1.4630867316E-09 4.0289252967E-10 + HessRho_EigVals = -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + HessRho_EigVec1 = -5.0088822177E-02 3.2985919193E-01 9.4270038898E-01 + HessRho_EigVec2 = -7.0493105398E-01 6.5696643828E-01 -2.6733370179E-01 + HessRho_EigVec3 = 7.0750499577E-01 6.7792920904E-01 -1.9962131273E-01 + DelSqRho = -2.1236836485E+01 + Bond Ellipticity = NA + V = -5.3585952314E+00 + G = 2.4693055034E-02 + K = 5.3339021764E+00 + L = 5.3092091213E+00 + Vnuc = 2.9538651809E+01 + Ven = -1.1148146305E+01 + Vrep = 5.7895510739E+00 + DelSqV = 1.3251634892E+03 + DelSqVen = 6.2730752068E+02 + DelSqVrep = 6.9785596856E+02 + DelSqG = 1.0116363399E+02 + DelSqK = -1.4263271232E+03 + Stress_EigVals = -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + Stress_EigVec1 = -6.8563873943E-01 5.9109716995E-01 -4.2485721680E-01 + Stress_EigVec2 = -1.7545392754E-01 4.3224373791E-01 8.8452318814E-01 + Stress_EigVec3 = 7.0648102473E-01 6.8100623104E-01 -1.9265273156E-01 + -DivStress = 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + ESP = -1.0133453403E+00 ESP at Nucleus = -1.0133719432E+00 + ESPe = -7.8378326694E+00 ESPe at Nucleus = -7.7471305635E+00 + ESPn = 6.8244873291E+00 ESPn at Nucleus = 6.7337586203E+00 + +CP# 7 Coords = 1.45981863820774E+00 4.94078042779142E-03 -3.45698226804738E-04 + Type = (3,-1) BCP H2 O1 + Rho = 3.6302584371E-01 + GradRho = -5.4379515214E-16 1.8323016715E-17 1.4961989980E-17 + HessRho_EigVals = -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + HessRho_EigVec1 = 2.5710587397E-03 9.9999537324E-01 -1.6257815109E-03 + HessRho_EigVec2 = -2.6763502048E-04 1.6264749329E-03 9.9999864147E-01 + HessRho_EigVec3 = 9.9999665901E-01 -2.5706201308E-03 2.7181554479E-04 + DelSqRho = -2.5440730989E+00 + Bond Ellipticity = 2.2041955535E-02 + V = -7.9003174077E-01 + G = 7.7006733025E-02 + K = 7.1302500774E-01 + L = 6.3601827472E-01 + Vnuc = 1.0101412441E+01 + Ven = -3.6670737740E+00 + Vrep = 2.8770420332E+00 + DelSqV = 1.5210139136E+01 + DelSqVen = 2.5698731652E+01 + DelSqVrep = -1.0488592516E+01 + DelSqG = 5.3277732211E+00 + DelSqK = -2.0537912357E+01 + Stress_EigVals = -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + Stress_EigVec1 = -5.0657324892E-04 -4.0762894734E-03 9.9999156359E-01 + Stress_EigVec2 = 1.2047223992E-02 9.9991909717E-01 4.0820969297E-03 + Stress_EigVec3 = 9.9992730125E-01 -1.2049190238E-02 4.5742429336E-04 + -DivStress = 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + ESP = 1.8432459551E+00 + ESPe = -8.2581664859E+00 + ESPn = 1.0101412441E+01 + BPL = 1.7870149623E+00 = 3.2715356381E-01 + 1.4598613985E+00 + GBL_I = 1.7869451887E+00 + GBL_II = 1.8348241400E+00 + GBL_III = 1.7869726636E+00 = 3.2715047540E-01 + 1.4598221882E+00 + GBL_IV = 1.8348652478E+00 = 3.7503820764E-01 + 1.4598270402E+00 + +CP# 8 Coords = -3.09106300456900E-01 1.48623716250898E+00 -3.41469174733991E-04 + Type = (3,-1) BCP H3 O1 + Rho = 2.9585367992E-01 + GradRho = -4.5102810375E-17 2.2551405188E-17 1.2143064332E-17 + HessRho_EigVals = -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + HessRho_EigVec1 = 9.7812567204E-01 2.0780509739E-01 -9.3386935236E-03 + HessRho_EigVec2 = 9.0972734085E-03 2.1174142603E-03 9.9995637714E-01 + HessRho_EigVec3 = -2.0781580621E-01 9.7816796004E-01 -1.8063745975E-04 + DelSqRho = -1.5833399861E+00 + Bond Ellipticity = 2.4949590001E-02 + V = -5.2369893793E-01 + G = 6.3931970696E-02 + K = 4.5976696723E-01 + L = 3.9583499653E-01 + Vnuc = 9.4752604254E+00 + Ven = -2.8032906650E+00 + Vrep = 2.2795917271E+00 + DelSqV = 3.1853751837E+00 + DelSqVen = 1.5002558710E+01 + DelSqVrep = -1.1817183527E+01 + DelSqG = 3.1903740932E+00 + DelSqK = -6.3757492769E+00 + Stress_EigVals = -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + Stress_EigVec1 = -9.7006493300E-03 -2.2609337550E-03 9.9995039156E-01 + Stress_EigVec2 = 9.7549262562E-01 2.1980657021E-01 9.9603740980E-03 + Stress_EigVec3 = -2.1981818569E-01 9.7554085505E-01 7.3257747012E-05 + -DivStress = -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + ESP = 1.3525524319E+00 + ESPe = -8.1227079935E+00 + ESPn = 9.4752604254E+00 + BPL = 1.9420058379E+00 = 4.2386968280E-01 + 1.5181361551E+00 + GBL_I = 1.9418520370E+00 + GBL_II = 1.9826201461E+00 + GBL_III = 1.9418946931E+00 = 4.2385900130E-01 + 1.5180356918E+00 + GBL_IV = 1.9826797927E+00 = 4.6463904068E-01 + 1.5180407520E+00 + +CP# 9 Coords = -1.33293579891882E+00 -9.68952112114532E-01 -2.00782008687902E+00 + Type = (3,-1) BCP O1 H6 + Rho = 1.3899231270E-02 + GradRho = -2.0816681712E-17 -1.2143064332E-17 -1.5612511284E-17 + HessRho_EigVals = -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + HessRho_EigVec1 = -7.2574215521E-01 6.5781817636E-01 2.0142882366E-01 + HessRho_EigVec2 = 4.0186043955E-01 6.4299374728E-01 -6.5197180007E-01 + HessRho_EigVec3 = 5.5839637469E-01 3.9221714371E-01 7.3099876943E-01 + DelSqRho = 5.8682773115E-02 + Bond Ellipticity = 4.4160747097E-01 + V = -8.7706534134E-03 + G = 1.1720673346E-02 + K = -2.9500199328E-03 + L = -1.4670693279E-02 + Vnuc = 7.2058283645E+00 + Ven = -1.0015547493E-01 + Vrep = 9.1384821515E-02 + DelSqV = -6.4466659104E-02 + DelSqVen = -4.2285799102E-01 + DelSqVrep = 3.5839133192E-01 + DelSqG = 7.2758987382E-02 + DelSqK = -8.2923282775E-03 + Stress_EigVals = -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + Stress_EigVec1 = -6.4185497006E-01 7.6072283160E-01 9.6555532719E-02 + Stress_EigVec2 = 5.6321966119E-01 5.5312861569E-01 -6.1386671824E-01 + Stress_EigVec3 = 5.2039005627E-01 3.3963142963E-01 7.8348240653E-01 + -DivStress = -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + ESP = 2.6387602896E-02 + ESPe = -7.1794407616E+00 + ESPn = 7.2058283645E+00 + BPL = 4.4669620391E+00 = 2.5998072572E+00 + 1.8671547819E+00 + GBL_I = 4.2821100898E+00 + GBL_II = 4.2637369357E+00 + GBL_III = 4.2960584385E+00 = 2.5974894470E+00 + 1.6985689914E+00 + GBL_IV = 4.2818701649E+00 = 2.5974848490E+00 + 1.6843853159E+00 + +CP# 10 Coords = -3.54563244590589E+00 -3.47242571764331E+00 -4.25853502312544E+00 + Type = (3,-1) BCP O4 H5 + Rho = 3.2404573413E-01 + GradRho = -3.6030206596E-15 1.8223270115E-15 3.4794216119E-15 + HessRho_EigVals = -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + HessRho_EigVec1 = 7.0282155357E-01 5.5912827664E-01 -4.3979248981E-01 + HessRho_EigVec2 = -7.0833635124E-01 6.0705881252E-01 -3.6019329761E-01 + HessRho_EigVec3 = 6.5585648868E-02 5.6467262054E-01 8.2270490109E-01 + DelSqRho = -1.9469712633E+00 + Bond Ellipticity = 2.5167943335E-02 + V = -6.2903020670E-01 + G = 7.1143695441E-02 + K = 5.5788651125E-01 + L = 4.8674281581E-01 + Vnuc = 9.5592919657E+00 + Ven = -3.0976477828E+00 + Vrep = 2.4686175761E+00 + DelSqV = 8.5535492072E+00 + DelSqVen = 1.8611666754E+01 + DelSqVrep = -1.0058117547E+01 + DelSqG = 3.8645024043E+00 + DelSqK = -1.2418051611E+01 + Stress_EigVals = -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + Stress_EigVec1 = 7.0622945296E-01 -6.0837432521E-01 3.6210584115E-01 + Stress_EigVec2 = 7.0418949596E-01 5.5074014936E-01 -4.4810985445E-01 + Stress_EigVec3 = 7.3192305281E-02 5.7145950714E-01 8.1735972383E-01 + -DivStress = -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + ESP = 1.4861353316E+00 + ESPe = -8.0731566341E+00 + ESPn = 9.5592919657E+00 + BPL = 1.8741575623E+00 = 1.4866183058E+00 + 3.8753925651E-01 + GBL_I = 1.8740568221E+00 + GBL_II = 1.9172491061E+00 + GBL_III = 1.8740909908E+00 = 1.4865584600E+00 + 3.8753253079E-01 + GBL_IV = 1.9172979293E+00 = 1.4865634312E+00 + 4.3073449812E-01 + +CP# 11 Coords = -2.38441027460421E+00 -1.63229214229009E+00 -3.37984583537715E+00 + Type = (3,-1) BCP H6 O4 + Rho = 3.1656981986E-01 + GradRho = -1.5265566589E-16 2.8145888398E-16 -1.4528309111E-16 + HessRho_EigVals = -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + HessRho_EigVec1 = -7.5083102260E-02 3.8313816338E-01 9.2063438754E-01 + HessRho_EigVec2 = -7.0273617620E-01 6.3469039885E-01 -3.2144978497E-01 + HessRho_EigVec3 = 7.0747748686E-01 6.7109853626E-01 -2.2159052377E-01 + DelSqRho = -1.9548458469E+00 + Bond Ellipticity = 2.4688225657E-02 + V = -6.2147549280E-01 + G = 6.6382015539E-02 + K = 5.5509347726E-01 + L = 4.8871146172E-01 + Vnuc = 1.0205656344E+01 + Ven = -3.2308027902E+00 + Vrep = 2.6093272974E+00 + DelSqV = 9.6651755119E+00 + DelSqVen = 1.9950484918E+01 + DelSqVrep = -1.0285309406E+01 + DelSqG = 3.7932698798E+00 + DelSqK = -1.3458445392E+01 + Stress_EigVals = -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + Stress_EigVec1 = -6.9449334532E-01 6.0537933596E-01 -3.8883782339E-01 + Stress_EigVec2 = -1.3458852522E-01 4.2158345579E-01 8.9674596107E-01 + Stress_EigVec3 = 7.0679906776E-01 6.7511721160E-01 -2.1130979251E-01 + -DivStress = 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + ESP = 1.5114414915E+00 + ESPe = -8.6942148522E+00 + ESPn = 1.0205656344E+01 + BPL = 1.8864687764E+00 = 3.7941562309E-01 + 1.5070531533E+00 + GBL_I = 1.8862905200E+00 + GBL_II = 1.9302750439E+00 + GBL_III = 1.8863728829E+00 = 3.7940516548E-01 + 1.5069677174E+00 + GBL_IV = 1.9303880804E+00 = 4.2341584191E-01 + 1.5069722385E+00 + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 100.95926077 101.90580575 101.99437338 101.55538306 101.55491545 +H6 O1 H2 116.11778632 119.62657634 119.27221036 120.94667452 120.94670678 +H6 O1 H3 105.02751384 102.24349933 101.95882619 105.10291009 105.10295006 +O4 H6 O1 2.68978562 112.45250698 111.97233999 108.03266981 106.77340159 +H6 O4 H5 102.53142365 103.67731467 103.77947151 103.23565414 103.23519547 + + Total memory allocated for AIMExt = 13.362 Megabytes + + Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.gau b/example_files/example_point_directory/WD0000.pointdir/WD0000.gau new file mode 100644 index 00000000..9c4b5a78 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.gau @@ -0,0 +1,653 @@ + Entering Gaussian System, Link 0=/opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/g16 + Input=/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.gjf + Output=/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.gau + Initial command: + /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l1.exe "/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/Gau-202026.inp" -scrdir="/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/" + Entering Link 1 = /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l1.exe PID= 202031. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 5-Dec-2023 + ****************************************** + -------------------------------------------------------- + #p b3lyp/aug-cc-pvtz nosymm output=wfn force geom=notest + -------------------------------------------------------- + 1/10=7,30=1,38=1/1,3; + 2/12=3,15=1,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5/1,2,3; + 4//1; + 5/5=2,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1,30=1/1,2,3,16; + 1/10=7,30=1/3; + 99/6=100/99; + Leave Link 1 at Tue Dec 5 12:01:09 2023, MaxMem= 0 cpu: 0.1 elap: 0.2 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l101.exe) + ------------------ + WD_FSv2_small00000 + ------------------ + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O 0. 0. 0. + H 0.97095 0. 0. + H -0.21803 1.02625 0. + O -1.82648 -1.39589 -1.60444 + H -1.89311 -1.96791 -2.43972 + H -1.10323 -0.71234 -1.83473 + + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 16 1 1 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 0 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Tue Dec 5 12:01:09 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 5 12:01:09 2023, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.970947 0.000000 0.000000 + 3 1 0 -0.218031 1.026252 0.000000 + 4 8 0 -1.826483 -1.395889 -1.604441 + 5 1 0 -1.893108 -1.967914 -2.439719 + 6 1 0 -1.103226 -0.712339 -1.834729 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 O 0.000000 + 2 H 0.970947 0.000000 + 3 H 1.049157 1.570625 0.000000 + 4 O 2.803351 3.514023 3.320861 0.000000 + 5 H 3.661799 4.245907 4.209886 1.014565 0.000000 + 6 H 2.256272 2.859345 2.678152 1.021458 1.601998 + 6 + 6 H 0.000000 + Symmetry turned off by external request. + Stoichiometry H4O2 + Framework group C1[X(H4O2)] + Deg. of freedom 12 + Full point group C1 NOp 1 + Rotational constants (GHZ): 214.1953077 6.6032759 6.5574934 + Leave Link 202 at Tue Dec 5 12:01:09 2023, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 104 were deleted. + 184 basis functions, 252 primitive gaussians, 210 cartesian basis functions + 10 alpha electrons 10 beta electrons + nuclear repulsion energy 35.6054500657 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + Leave Link 301 at Tue Dec 5 12:01:09 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 184 RedAO= T EigKep= 2.55D-04 NBF= 184 + NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 210 210 210 210 210 MxSgAt= 6 MxSgA2= 6. + Leave Link 302 at Tue Dec 5 12:01:10 2023, MaxMem= 104857600 cpu: 0.2 elap: 0.2 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue Dec 5 12:01:10 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -152.978154486439 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Tue Dec 5 12:01:11 2023, MaxMem= 104857600 cpu: 1.6 elap: 1.6 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l502.exe) + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104766624 LenY= 104722083 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -152.761777966273 + DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -152.761777966273 IErMin= 1 ErrMin= 3.86D-02 + ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01 + IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.097 Goal= None Shift= 0.000 + GapD= 0.097 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.97D-03 MaxDP=7.18D-02 OVMax= 2.62D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.22D-04 CP: 9.84D-01 + E= -152.818185192309 Delta-E= -0.056407226036 Rises=F Damp=T + DIIS: error= 1.09D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -152.818185192309 IErMin= 2 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-02 BMatP= 2.28D-01 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.387D+00 0.139D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.345D+00 0.135D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=3.90D-04 MaxDP=1.02D-02 DE=-5.64D-02 OVMax= 1.86D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.54D-04 CP: 9.81D-01 1.22D+00 + E= -152.920658900565 Delta-E= -0.102473708257 Rises=F Damp=F + DIIS: error= 7.53D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -152.920658900565 IErMin= 3 ErrMin= 7.53D-04 + ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 2.05D-02 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 + Coeff-Com: -0.153D-01 0.530D-01 0.962D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D-01 0.526D-01 0.963D+00 + Gap= 0.256 Goal= None Shift= 0.000 + RMSDP=7.88D-05 MaxDP=2.26D-03 DE=-1.02D-01 OVMax= 4.61D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.38D-05 CP: 9.80D-01 1.26D+00 1.10D+00 + E= -152.920669834260 Delta-E= -0.000010933695 Rises=F Damp=F + DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -152.920669834260 IErMin= 4 ErrMin= 6.77D-04 + ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 9.93D-05 + IDIUse=3 WtCom= 2.78D-01 WtEn= 7.22D-01 + Coeff-Com: 0.750D-02-0.122D-01 0.496D+00 0.509D+00 + Coeff-En: 0.000D+00 0.000D+00 0.460D+00 0.540D+00 + Coeff: 0.208D-02-0.338D-02 0.470D+00 0.531D+00 + Gap= 0.260 Goal= None Shift= 0.000 + RMSDP=3.21D-05 MaxDP=9.27D-04 DE=-1.09D-05 OVMax= 3.13D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.73D-05 CP: 9.80D-01 1.25D+00 1.10D+00 7.76D-01 + E= -152.920733642054 Delta-E= -0.000063807793 Rises=F Damp=F + DIIS: error= 3.35D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -152.920733642054 IErMin= 5 ErrMin= 3.35D-04 + ErrMax= 3.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 9.93D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 + Coeff-Com: 0.523D-02-0.108D-01 0.103D+00 0.315D+00 0.588D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.141D+00 0.859D+00 + Coeff: 0.521D-02-0.108D-01 0.102D+00 0.314D+00 0.589D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.03D-05 MaxDP=3.27D-04 DE=-6.38D-05 OVMax= 8.55D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.41D-06 CP: 9.80D-01 1.25D+00 1.11D+00 8.34D-01 6.90D-01 + E= -152.920745510154 Delta-E= -0.000011868100 Rises=F Damp=F + DIIS: error= 3.67D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -152.920745510154 IErMin= 6 ErrMin= 3.67D-05 + ErrMax= 3.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-07 BMatP= 1.82D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-02-0.248D-02 0.149D-01 0.569D-01 0.141D+00 0.788D+00 + Coeff: 0.181D-02-0.248D-02 0.149D-01 0.569D-01 0.141D+00 0.788D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=4.52D-05 DE=-1.19D-05 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.12D-07 CP: 9.80D-01 1.25D+00 1.11D+00 8.34D-01 7.06D-01 + CP: 8.88D-01 + E= -152.920745753306 Delta-E= -0.000000243152 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -152.920745753306 IErMin= 7 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 3.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-03-0.236D-03 0.131D-02 0.374D-03 0.320D-02 0.100D+00 + Coeff-Com: 0.895D+00 + Coeff: 0.169D-03-0.236D-03 0.131D-02 0.374D-03 0.320D-02 0.100D+00 + Coeff: 0.895D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=5.22D-06 DE=-2.43D-07 OVMax= 1.44D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.21D-07 CP: 9.80D-01 1.25D+00 1.11D+00 8.34D-01 7.06D-01 + CP: 9.14D-01 9.26D-01 + E= -152.920745754790 Delta-E= -0.000000001484 Rises=F Damp=F + DIIS: error= 9.62D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -152.920745754790 IErMin= 8 ErrMin= 9.62D-07 + ErrMax= 9.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.829D-05-0.115D-04-0.995D-04-0.186D-02-0.412D-02 0.129D-02 + Coeff-Com: 0.259D+00 0.746D+00 + Coeff: -0.829D-05-0.115D-04-0.995D-04-0.186D-02-0.412D-02 0.129D-02 + Coeff: 0.259D+00 0.746D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=3.91D-08 MaxDP=1.12D-06 DE=-1.48D-09 OVMax= 3.23D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.51D-08 CP: 9.80D-01 1.25D+00 1.11D+00 8.34D-01 7.06D-01 + CP: 9.16D-01 9.67D-01 8.95D-01 + E= -152.920745754900 Delta-E= -0.000000000110 Rises=F Damp=F + DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -152.920745754900 IErMin= 9 ErrMin= 5.93D-08 + ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-05 0.743D-05-0.405D-04-0.534D-04-0.221D-03-0.302D-02 + Coeff-Com: -0.151D-01 0.242D-01 0.994D+00 + Coeff: -0.523D-05 0.743D-05-0.405D-04-0.534D-04-0.221D-03-0.302D-02 + Coeff: -0.151D-01 0.242D-01 0.994D+00 + Gap= 0.259 Goal= None Shift= 0.000 + RMSDP=4.73D-09 MaxDP=1.43D-07 DE=-1.10D-10 OVMax= 5.23D-07 + + SCF Done: E(RB3LYP) = -152.920745755 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0079 + KE= 1.517146794028D+02 PE=-4.325888223697D+02 EE= 9.234794714622D+01 + Leave Link 502 at Tue Dec 5 12:01:56 2023, MaxMem= 104857600 cpu: 45.1 elap: 45.2 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.15583 -19.12512 -1.01277 -0.97543 -0.52525 + Alpha occ. eigenvalues -- -0.49578 -0.40532 -0.37440 -0.32997 -0.29652 + Alpha virt. eigenvalues -- -0.03739 -0.00589 0.01482 0.03272 0.07147 + Alpha virt. eigenvalues -- 0.08638 0.09107 0.09653 0.11163 0.12022 + Alpha virt. eigenvalues -- 0.12344 0.14469 0.15908 0.17172 0.19062 + Alpha virt. eigenvalues -- 0.19880 0.22700 0.23658 0.26338 0.27617 + Alpha virt. eigenvalues -- 0.28980 0.31096 0.32081 0.32425 0.34027 + Alpha virt. eigenvalues -- 0.34833 0.35325 0.39986 0.47683 0.50124 + Alpha virt. eigenvalues -- 0.52478 0.55357 0.57347 0.59250 0.60844 + Alpha virt. eigenvalues -- 0.62393 0.62979 0.64388 0.66143 0.70300 + Alpha virt. eigenvalues -- 0.71387 0.72367 0.74571 0.77959 0.78615 + Alpha virt. eigenvalues -- 0.80006 0.80891 0.81633 0.83174 0.83873 + Alpha virt. eigenvalues -- 0.84795 0.88063 0.90205 0.91708 0.92211 + Alpha virt. eigenvalues -- 0.93207 0.94934 0.98171 1.01271 1.02184 + Alpha virt. eigenvalues -- 1.04909 1.07973 1.09508 1.10821 1.13737 + Alpha virt. eigenvalues -- 1.23339 1.24811 1.29507 1.34718 1.35495 + Alpha virt. eigenvalues -- 1.42205 1.44871 1.47122 1.55007 1.59708 + Alpha virt. eigenvalues -- 1.61950 1.65297 1.66870 1.71007 1.78783 + Alpha virt. eigenvalues -- 1.84635 1.90616 2.01816 2.03388 2.04884 + Alpha virt. eigenvalues -- 2.09202 2.10071 2.13682 2.14787 2.20239 + Alpha virt. eigenvalues -- 2.21551 2.23474 2.26190 2.27028 2.35450 + Alpha virt. eigenvalues -- 2.42372 2.44094 2.44818 2.47267 2.50972 + Alpha virt. eigenvalues -- 2.53747 2.56170 2.60611 2.61553 2.66725 + Alpha virt. eigenvalues -- 2.74374 3.27804 3.30363 3.37969 3.43515 + Alpha virt. eigenvalues -- 3.66694 3.69784 3.75150 3.81183 3.84583 + Alpha virt. eigenvalues -- 3.88487 3.90479 3.93859 3.99176 4.03397 + Alpha virt. eigenvalues -- 4.05839 4.09323 4.10284 4.12007 4.14954 + Alpha virt. eigenvalues -- 4.17040 4.21730 4.26459 4.29540 4.32663 + Alpha virt. eigenvalues -- 4.40059 4.45949 4.66674 4.68959 4.71318 + Alpha virt. eigenvalues -- 4.74580 4.80267 4.81713 4.87299 4.89085 + Alpha virt. eigenvalues -- 4.98293 5.07647 5.23009 5.28157 5.73382 + Alpha virt. eigenvalues -- 5.79767 6.07654 6.12622 6.24833 6.32088 + Alpha virt. eigenvalues -- 6.37676 6.43858 6.58309 6.62510 6.71100 + Alpha virt. eigenvalues -- 6.73326 6.73980 6.74922 6.77144 6.81257 + Alpha virt. eigenvalues -- 6.82741 6.83721 6.88244 6.90815 6.95549 + Alpha virt. eigenvalues -- 7.05671 7.28477 7.34452 7.35603 7.39434 + Alpha virt. eigenvalues -- 8.00816 8.05098 13.53092 13.83659 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 O 7.990326 0.230898 0.227198 -0.029903 0.004905 -0.001343 + 2 H 0.230898 0.569883 0.027332 0.002610 -0.000166 -0.003050 + 3 H 0.227198 0.027332 0.493079 0.001730 0.000072 -0.000960 + 4 O -0.029903 0.002610 0.001730 8.027318 0.229236 0.214295 + 5 H 0.004905 -0.000166 0.000072 0.229236 0.533331 0.030868 + 6 H -0.001343 -0.003050 -0.000960 0.214295 0.030868 0.518622 + Mulliken charges: + 1 + 1 O -0.422080 + 2 H 0.172492 + 3 H 0.251550 + 4 O -0.445286 + 5 H 0.201755 + 6 H 0.241568 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 O 0.001962 + 4 O -0.001962 + Electronic spatial extent (au): = 325.4632 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.3127 Y= 1.7623 Z= -1.2825 Tot= 3.1779 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.8997 YY= -11.7625 ZZ= -9.4461 + XY= -1.3315 XZ= 0.6097 YZ= 2.4860 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -3.5303 YY= 0.6069 ZZ= 2.9233 + XY= -1.3315 XZ= 0.6097 YZ= 2.4860 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 47.4951 YYY= 26.0877 ZZZ= 19.7801 XYY= 9.3458 + XXY= 10.5155 XXZ= 13.5750 XZZ= 5.3519 YZZ= -1.6231 + YYZ= 5.2359 XYZ= -4.4422 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -171.4370 YYYY= -86.9018 ZZZZ= -94.7002 XXXY= -55.9558 + XXXZ= -71.0805 YYYX= -43.3920 YYYZ= -32.3796 ZZZX= -39.4276 + ZZZY= -16.9244 XXYY= -35.9278 XXZZ= -40.5662 YYZZ= -14.9308 + XXYZ= -8.7996 YYXZ= -6.3382 ZZXY= 2.2305 + N-N= 3.560545006574D+01 E-N=-4.325888255148D+02 KE= 1.517146794028D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Tue Dec 5 12:01:57 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + Leave Link 701 at Tue Dec 5 12:01:57 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue Dec 5 12:01:57 2023, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue Dec 5 12:02:18 2023, MaxMem= 104857600 cpu: 20.8 elap: 20.9 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l716.exe) + Dipole = 9.09892373D-01 6.93345597D-01-5.04584466D-01 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 8 -0.003062140 0.067158785 -0.002134852 + 2 1 -0.005866814 -0.001593254 0.000797436 + 3 1 0.011715795 -0.061933335 0.001573510 + 4 8 0.026259381 0.004342471 -0.050629763 + 5 1 0.002305952 0.024889073 0.034872086 + 6 1 -0.031352174 -0.032863739 0.015521582 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.067158785 RMS 0.029771201 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.588058D+00 + 2 -0.300013D-01 0.450229D+00 + 3 0.000000D+00 0.000000D+00 0.100000D+01 + 4 -0.531839D+00 0.000000D+00 0.000000D+00 0.531839D+00 + 5 -0.430229D-01 -0.566664D-01 0.000000D+00 0.000000D+00 0.475260D-01 + 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 7 -0.562186D-01 0.300013D-01 0.000000D+00 0.000000D+00 0.430229D-01 + 8 0.730241D-01 -0.393562D+00 0.000000D+00 0.000000D+00 0.914038D-02 + 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.100000D+01 + 7 0.000000D+00 0.562186D-01 + 8 0.000000D+00 -0.730241D-01 0.384422D+00 + 9 0.000000D+00 0.000000D+00 0.000000D+00 0.100000D+01 + 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.252223D+00 + 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.230616D+00 + 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.933657D-01 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.273426D-01 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.363572D-01 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.898684D-02 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.224880D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.194258D+00 + 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.102353D+00 + 11 12 13 14 15 + 11 0.342072D+00 + 12 0.135398D+00 0.406000D+00 + 13 -0.209975D-01 0.168559D-01 0.240743D-01 + 14 -0.147025D+00 -0.177981D+00 0.338324D-01 0.156940D+00 + 15 -0.207296D+00 -0.331624D+00 0.109766D-01 0.199482D+00 0.314680D+00 + 16 -0.209618D+00 0.765098D-01 0.326830D-02 0.252477D-02 -0.198974D-02 + 17 -0.195047D+00 0.425829D-01 -0.128349D-01 -0.991502D-02 0.781387D-02 + 18 0.718974D-01 -0.743760D-01 -0.278325D-01 -0.215007D-01 0.169444D-01 + 16 17 18 + 16 0.221612D+00 + 17 0.207093D+00 0.204962D+00 + 18 -0.745200D-01 -0.503967D-01 0.574316D-01 + Leave Link 716 at Tue Dec 5 12:02:18 2023, MaxMem= 104857600 cpu: 0.1 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + The second derivative matrix: + X1 Y1 Z1 X2 Y2 + X1 0.58806 + Y1 -0.03000 0.45023 + Z1 0.00000 0.00000 1.00000 + X2 -0.53184 0.00000 0.00000 0.53184 + Y2 -0.04302 -0.05667 0.00000 0.00000 0.04753 + Z2 0.00000 0.00000 0.00000 0.00000 0.00000 + X3 -0.05622 0.03000 0.00000 0.00000 0.04302 + Y3 0.07302 -0.39356 0.00000 0.00000 0.00914 + Z3 0.00000 0.00000 0.00000 0.00000 0.00000 + X4 0.00000 0.00000 0.00000 0.00000 0.00000 + Y4 0.00000 0.00000 0.00000 0.00000 0.00000 + Z4 0.00000 0.00000 0.00000 0.00000 0.00000 + X5 0.00000 0.00000 0.00000 0.00000 0.00000 + Y5 0.00000 0.00000 0.00000 0.00000 0.00000 + Z5 0.00000 0.00000 0.00000 0.00000 0.00000 + X6 0.00000 0.00000 0.00000 0.00000 0.00000 + Y6 0.00000 0.00000 0.00000 0.00000 0.00000 + Z6 0.00000 0.00000 0.00000 0.00000 0.00000 + Z2 X3 Y3 Z3 X4 + Z2 1.00000 + X3 0.00000 0.05622 + Y3 0.00000 -0.07302 0.38442 + Z3 0.00000 0.00000 0.00000 1.00000 + X4 0.00000 0.00000 0.00000 0.00000 0.25222 + Y4 0.00000 0.00000 0.00000 0.00000 0.23062 + Z4 0.00000 0.00000 0.00000 0.00000 -0.09337 + X5 0.00000 0.00000 0.00000 0.00000 -0.02734 + Y5 0.00000 0.00000 0.00000 0.00000 -0.03636 + Z5 0.00000 0.00000 0.00000 0.00000 -0.00899 + X6 0.00000 0.00000 0.00000 0.00000 -0.22488 + Y6 0.00000 0.00000 0.00000 0.00000 -0.19426 + Z6 0.00000 0.00000 0.00000 0.00000 0.10235 + Y4 Z4 X5 Y5 Z5 + Y4 0.34207 + Z4 0.13540 0.40600 + X5 -0.02100 0.01686 0.02407 + Y5 -0.14703 -0.17798 0.03383 0.15694 + Z5 -0.20730 -0.33162 0.01098 0.19948 0.31468 + X6 -0.20962 0.07651 0.00327 0.00252 -0.00199 + Y6 -0.19505 0.04258 -0.01283 -0.00992 0.00781 + Z6 0.07190 -0.07438 -0.02783 -0.02150 0.01694 + X6 Y6 Z6 + X6 0.22161 + Y6 0.20709 0.20496 + Z6 -0.07452 -0.05040 0.05743 + ITU= 0 + Eigenvalues --- -0.00000 -0.00000 -0.00000 0.12102 0.12843 + Eigenvalues --- 0.16869 0.59142 0.69733 0.71627 0.88158 + Eigenvalues --- 0.99399 1.00930 + Eigenvalue 1 is -5.55D-16 should be greater than 0.000000 Eigenvector: + X6 Y6 Y2 X3 Z6 + 1 0.47914 -0.46152 0.42550 -0.38164 0.26478 + X4 Y3 Y4 X2 X1 + 1 -0.21610 -0.18324 0.15299 0.14379 0.14379 + Eigenvalue 2 is -4.44D-16 should be greater than 0.000000 Eigenvector: + Y5 Z5 Z6 X5 Y4 + 1 0.47035 -0.44893 0.37499 -0.34832 -0.27143 + X3 Y6 Y3 Y1 X6 + 1 0.25092 -0.23376 0.22280 0.15704 0.13984 + Eigenvalue 3 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X5 Z6 X4 X6 X3 + 1 0.63164 0.55196 -0.33846 -0.22613 0.17879 + Z5 Z4 Y5 X2 X1 + 1 -0.15933 -0.13881 -0.13691 0.09743 0.09743 + Quadratic step=7.215D+01 exceeds max=3.000D-01 adjusted using Lamda=-2.863D-02. + Angle between NR and scaled steps= 33.04 degrees. + Angle between quadratic step and forces= 57.17 degrees. + Linear search not attempted -- first point. + B after Tr= -0.014421 0.018218 -0.017435 + Rot= 0.999991 0.003020 0.002279 0.001903 Ang= 0.49 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 0.00000 -0.00306 0.00000 0.02667 0.01250 0.01250 + Y1 0.00000 0.06716 0.00000 0.06755 0.08569 0.08569 + Z1 0.00000 -0.00213 0.00000 0.00292 -0.01480 -0.01480 + X2 1.83482 -0.00587 0.00000 0.01481 0.00045 1.83528 + Y2 0.00000 -0.00159 0.00000 0.02870 0.03992 0.03992 + Z2 0.00000 0.00080 0.00000 0.00249 -0.00666 -0.00666 + X3 -0.41202 0.01172 0.00000 0.03782 0.03046 -0.38156 + Y3 1.93934 -0.06193 0.00000 -0.08629 -0.06668 1.87266 + Z3 0.00000 0.00157 0.00000 0.00425 -0.02608 -0.02608 + X4 -3.45155 0.02626 0.00000 -0.05875 -0.06923 -3.52078 + Y4 -2.63785 0.00434 0.00000 -0.02827 -0.01538 -2.65322 + Z4 -3.03195 -0.05063 0.00000 -0.05978 -0.07709 -3.10904 + X5 -3.57746 0.00231 0.00000 0.04919 0.04208 -3.53537 + Y5 -3.71882 0.02489 0.00000 0.08853 0.09213 -3.62669 + Z5 -4.61040 0.03487 0.00000 -0.03370 -0.04522 -4.65562 + X6 -2.08479 -0.03135 0.00000 -0.01110 -0.01626 -2.10105 + Y6 -1.34612 -0.03286 0.00000 -0.14205 -0.13568 -1.48181 + Z6 -3.46714 0.01552 0.00000 0.18779 0.16985 -3.29729 + Item Value Threshold Converged? + Maximum Force 0.067159 0.000450 NO + RMS Force 0.029771 0.000300 NO + Maximum Displacement 0.169851 0.001800 NO + RMS Displacement 0.069205 0.001200 NO + Predicted change in Energy=-1.110982D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue Dec 5 12:02:18 2023, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /opt/software/RI/non-eb/apps/binapps/gaussian/g16c01_em64t_haswell/g16/l9999.exe) + Unable to Open any file for archive entry. + 1\1\GINC-NODE049\Force\RB3LYP\Aug-CC-pVTZ\H4O2\MBDXWYM4\05-Dec-2023\0\ + \#p b3lyp/aug-cc-pvtz nosymm output=wfn force geom=notest\\WD_FSv2_sma + ll00000\\0,1\O,0.,0.,0.\H,0.97094712,0.,0.\H,-0.21803131,1.02625221,0. + \O,-1.82648327,-1.39588913,-1.60444113\H,-1.89310786,-1.96791408,-2.43 + 971942\H,-1.10322566,-0.71233863,-1.83472942\\Version=ES64L-G16RevC.01 + \HF=-152.9207458\RMSD=4.728e-09\RMSF=2.977e-02\Dipole=0.9098924,0.6933 + 456,-0.5045845\Quadrupole=-2.6246716,0.4512425,2.1734291,-0.9899376,0. + 4532634,1.8483137\PG=C01 [X(H4O2)]\\@ + The archive entry for this job was punched. + + Writing a WFN file to "/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn" + + + THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE + REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS + ARE IMMORTAL. + -- WALTER LIPPMANN + Job cpu time: 0 days 0 hours 1 minutes 8.6 seconds. + Elapsed time: 0 days 0 hours 1 minutes 8.9 seconds. + File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 8 Scr= 8 + Normal termination of Gaussian 16 at Tue Dec 5 12:02:18 2023. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.gjf b/example_files/example_point_directory/WD0000.pointdir/WD0000.gjf new file mode 100644 index 00000000..b1037925 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.gjf @@ -0,0 +1,13 @@ +#p b3lyp/aug-cc-pvtz nosymm output=wfn force geom=notest + +WD_FSv2_small00000 + +0 1 +O 0.00000000 0.00000000 0.00000000 +H 0.97094712 0.00000000 0.00000000 +H -0.21803131 1.02625221 0.00000000 +O -1.82648327 -1.39588913 -1.60444113 +H -1.89310786 -1.96791408 -2.43971942 +H -1.10322566 -0.71233863 -1.83472942 + +/gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.mgp b/example_files/example_point_directory/WD0000.pointdir/WD0000.mgp new file mode 100644 index 00000000..ebcd796f --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.mgp @@ -0,0 +1,469 @@ + AIMExt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMExt is a heavily modified and extended version of the EXTREME program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn + ExtOut File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.extout + Mgp File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgp + + MgpViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgpviz + + Wfn Title: WD_FSv2_small00000 + Job Title: Auto + +Nuclear Charges and Cartesian Coordinates: +------------------------------------------------------------------------------- +Atom Charge X Y Z +------------------------------------------------------------------------------- +O1 8.0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +H2 1.0 1.8348241400E+00 0.0000000000E+00 0.0000000000E+00 +H3 1.0 -4.1201946000E-01 1.9393356100E+00 0.0000000000E+00 +O4 8.0 -3.4515531500E+00 -2.6378481600E+00 -3.0319543200E+00 +H5 1.0 -3.5774553800E+00 -3.7188186500E+00 -4.6104015200E+00 +H6 1.0 -2.0847943500E+00 -1.3461249200E+00 -3.4671361200E+00 + +Total number of electron density critical points found = 11 + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.83106480172134E-06 6.17318541519390E-06 -2.37941892024379E-07 + Type = (3,-3) NACP O1 + Rho = 2.9776892279E+02 Rho at Nucleus = 2.9776888862E+02 + GradRho = -9.8046570862E-15 -2.3092638912E-14 1.1102230246E-15 + HessRho_EigVals = -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + HessRho_EigVec1 = -7.0202611254E-01 7.1214769258E-01 -2.2363503519E-03 + HessRho_EigVec2 = 7.1212528462E-01 7.0202389233E-01 6.3272110575E-03 + HessRho_EigVec3 = -6.0758801337E-03 -2.8493057511E-03 9.9997748232E-01 + DelSqRho = -3.3340394627E+06 + Bond Ellipticity = NA + V = -8.3364197085E+05 + G = 6.6052593980E+01 + K = 8.3357591826E+05 + L = 8.3350986566E+05 + Vnuc = 1.0200923270E+06 + Ven = -3.0375179335E+08 + Vrep = 3.0291815138E+08 + DelSqV = 9.3214531685E+10 + DelSqVen = 3.4010280765E+12 + DelSqVrep = -3.3078135449E+12 + DelSqG = 3.1113841803E+09 + DelSqK = -9.6325915865E+10 + Stress_EigVals = -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + Stress_EigVec1 = -3.0651869346E-03 5.8877716151E-04 9.9999512897E-01 + Stress_EigVec2 = 7.4948728731E-01 6.6201598728E-01 1.9075480386E-03 + Stress_EigVec3 = -6.6201163946E-01 7.4948948353E-01 -2.4704837523E-03 + -DivStress = -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + ESP = -2.2321451825E+01 ESP at Nucleus = -2.2321452143E+01 + ESPe = -2.5260023198E+01 ESPe at Nucleus = -2.5260022880E+01 + ESPn = 2.9385713735E+00 ESPn at Nucleus = 2.9385707370E+00 + +CP# 2 Coords = 1.78694949883960E+00 1.36811138810035E-03 -8.19053322982093E-05 + Type = (3,-3) NACP H2 + Rho = 4.1919680020E-01 Rho at Nucleus = 4.1080604056E-01 + GradRho = -1.0608998353E-12 2.5213772042E-14 -1.6759597182E-15 + HessRho_EigVals = -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + HessRho_EigVec1 = 1.6573568930E-02 9.9985043441E-01 -4.9422291773E-03 + HessRho_EigVec2 = -9.5113225733E-04 4.9586714832E-03 9.9998725338E-01 + HessRho_EigVec3 = 9.9986219659E-01 -1.6568656959E-02 1.0331728843E-03 + DelSqRho = -2.3128641871E+01 + Bond Ellipticity = NA + V = -5.8460218760E+00 + G = 3.1930704090E-02 + K = 5.8140911719E+00 + L = 5.7821604679E+00 + Vnuc = 2.7220353589E+01 + Ven = -1.1410685125E+01 + Vrep = 5.5646632490E+00 + DelSqV = 1.4236238486E+03 + DelSqVen = 6.2956980979E+02 + DelSqVrep = 7.9405403877E+02 + DelSqG = 1.0844192784E+02 + DelSqK = -1.5320657764E+03 + Stress_EigVals = -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + Stress_EigVec1 = -1.0986955119E-03 -7.4711431710E-03 9.9997148704E-01 + Stress_EigVec2 = 2.4985681289E-02 9.9965970296E-01 7.4962661598E-03 + Stress_EigVec3 = 9.9968720538E-01 -2.4993204987E-02 9.1165002698E-04 + -DivStress = 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + ESP = -9.8948259077E-01 ESP at Nucleus = -9.9214869099E-01 + ESPe = -7.3305054347E+00 ESPe at Nucleus = -7.2035839459E+00 + ESPn = 6.3410228439E+00 ESPn at Nucleus = 6.2114352549E+00 + +CP# 3 Coords = -4.02053775082183E-01 1.89977937074723E+00 -9.25652530184300E-05 + Type = (3,-3) NACP H3 + Rho = 3.6426684099E-01 Rho at Nucleus = 3.5874231310E-01 + GradRho = 2.8298674168E-13 -1.1467773346E-12 -2.3440450969E-15 + HessRho_EigVals = -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + HessRho_EigVec1 = 9.7311742668E-01 2.2873790253E-01 -2.6859743748E-02 + HessRho_EigVec2 = 2.6388942326E-02 5.1172036506E-03 9.9963865369E-01 + HessRho_EigVec3 = -2.2879269571E-01 9.7347459452E-01 1.0565112693E-03 + DelSqRho = -2.0823663135E+01 + Bond Ellipticity = NA + V = -5.2477376141E+00 + G = 2.0910915177E-02 + K = 5.2268266990E+00 + L = 5.2059157838E+00 + Vnuc = 3.0579118175E+01 + Ven = -1.1138958778E+01 + Vrep = 5.8912211639E+00 + DelSqV = 1.3125071005E+03 + DelSqVen = 6.3676925585E+02 + DelSqVrep = 6.7573784467E+02 + DelSqG = 1.0050735377E+02 + DelSqK = -1.4130144543E+03 + Stress_EigVals = -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + Stress_EigVec1 = -1.4117322466E-02 -4.5756463715E-03 9.9988987627E-01 + Stress_EigVec2 = 9.7108283737E-01 2.3828355534E-01 1.4801020785E-02 + Stress_EigVec3 = -2.3832503891E-01 9.7118484889E-01 1.0794058721E-03 + -DivStress = -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + ESP = -9.7626984993E-01 ESP at Nucleus = -9.7541162228E-01 + ESPe = -7.0410148306E+00 ESPe at Nucleus = -6.9454817500E+00 + ESPn = 6.0647449807E+00 ESPn at Nucleus = 5.9700701277E+00 + +CP# 4 Coords = -3.45154948273952E+00 -2.63784759178995E+00 -3.03196101280436E+00 + Type = (3,-3) NACP O4 + Rho = 2.9772712230E+02 Rho at Nucleus = 2.9772708976E+02 + GradRho = -7.4791034477E-11 3.2756068691E-11 -1.9964879749E-10 + HessRho_EigVals = -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + HessRho_EigVec1 = 4.6542700672E-01 7.8970697622E-01 3.9967560986E-01 + HessRho_EigVec2 = -5.2964229860E-01 -1.1329018390E-01 8.4062141882E-01 + HessRho_EigVec3 = 7.0912392214E-01 -6.0293301945E-01 3.6553390692E-01 + DelSqRho = -3.3334280102E+06 + Bond Ellipticity = NA + V = -8.3348886975E+05 + G = 6.5933603348E+01 + K = 8.3342293614E+05 + L = 8.3335700254E+05 + Vnuc = 1.0453723707E+06 + Ven = -3.1123570766E+08 + Vrep = 3.1040221879E+08 + DelSqV = 9.3197271548E+10 + DelSqVen = 3.4846735432E+12 + DelSqVrep = -3.3914762716E+12 + DelSqG = 3.1106783931E+09 + DelSqK = -9.6307949941E+10 + Stress_EigVals = -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + Stress_EigVec1 = 7.1115041378E-01 -6.0247616332E-01 3.6233625489E-01 + Stress_EigVec2 = -5.3897292700E-01 -1.3628406779E-01 8.3122490147E-01 + Stress_EigVec3 = -4.5141253078E-01 -7.8641536448E-01 -4.2163681239E-01 + -DivStress = -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + ESP = -2.2351383013E+01 ESP at Nucleus = -2.2351383307E+01 + ESPe = -2.5211093671E+01 ESPe at Nucleus = -2.5211091770E+01 + ESPn = 2.8597106583E+00 ESPn at Nucleus = 2.8597084626E+00 + +CP# 5 Coords = -3.57369724580578E+00 -3.69361256000922E+00 -4.57550538481864E+00 + Type = (3,-3) NACP H5 + Rho = 3.8886986468E-01 Rho at Nucleus = 3.8235504885E-01 + GradRho = 6.2493413222E-15 3.5594357323E-14 4.9296938059E-14 + HessRho_EigVals = -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + HessRho_EigVec1 = 7.0091978902E-01 5.4927385422E-01 -4.5498316719E-01 + HessRho_EigVec2 = -7.0900189465E-01 6.0601708268E-01 -3.6063778072E-01 + HessRho_EigVec3 = 7.7638667861E-02 5.7536208475E-01 8.1420556906E-01 + DelSqRho = -2.1947037607E+01 + Bond Ellipticity = NA + V = -5.5377460934E+00 + G = 2.5493345848E-02 + K = 5.5122527475E+00 + L = 5.4867594017E+00 + Vnuc = 2.9159184886E+01 + Ven = -1.1339128281E+01 + Vrep = 5.8013821872E+00 + DelSqV = 1.3727117576E+03 + DelSqVen = 6.3995772727E+02 + DelSqVrep = 7.3275403035E+02 + DelSqG = 1.0481904556E+02 + DelSqK = -1.4775308032E+03 + Stress_EigVals = -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + Stress_EigVec1 = 7.0299920037E-01 -6.1039466514E-01 3.6498010501E-01 + Stress_EigVec2 = 7.0623460037E-01 5.3867917126E-01 -4.5940988200E-01 + Stress_EigVec3 = 8.3814160591E-02 5.8072635830E-01 8.0977285906E-01 + -DivStress = -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + ESP = -1.0140453762E+00 ESP at Nucleus = -1.0143109077E+00 + ESPe = -7.0311004614E+00 ESPe at Nucleus = -6.9237134439E+00 + ESPn = 6.0170550852E+00 ESPn at Nucleus = 5.9094025362E+00 + +CP# 6 Coords = -2.11594524428032E+00 -1.37617823864509E+00 -3.45909528774746E+00 + Type = (3,-3) NACP H6 + Rho = 3.7740877198E-01 Rho at Nucleus = 3.7087032484E-01 + GradRho = -1.5197861459E-09 -1.4630867316E-09 4.0289252967E-10 + HessRho_EigVals = -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + HessRho_EigVec1 = -5.0088822177E-02 3.2985919193E-01 9.4270038898E-01 + HessRho_EigVec2 = -7.0493105398E-01 6.5696643828E-01 -2.6733370179E-01 + HessRho_EigVec3 = 7.0750499577E-01 6.7792920904E-01 -1.9962131273E-01 + DelSqRho = -2.1236836485E+01 + Bond Ellipticity = NA + V = -5.3585952314E+00 + G = 2.4693055034E-02 + K = 5.3339021764E+00 + L = 5.3092091213E+00 + Vnuc = 2.9538651809E+01 + Ven = -1.1148146305E+01 + Vrep = 5.7895510739E+00 + DelSqV = 1.3251634892E+03 + DelSqVen = 6.2730752068E+02 + DelSqVrep = 6.9785596856E+02 + DelSqG = 1.0116363399E+02 + DelSqK = -1.4263271232E+03 + Stress_EigVals = -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + Stress_EigVec1 = -6.8563873943E-01 5.9109716995E-01 -4.2485721680E-01 + Stress_EigVec2 = -1.7545392754E-01 4.3224373791E-01 8.8452318814E-01 + Stress_EigVec3 = 7.0648102473E-01 6.8100623104E-01 -1.9265273156E-01 + -DivStress = 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + ESP = -1.0133453403E+00 ESP at Nucleus = -1.0133719432E+00 + ESPe = -7.8378326694E+00 ESPe at Nucleus = -7.7471305635E+00 + ESPn = 6.8244873291E+00 ESPn at Nucleus = 6.7337586203E+00 + +CP# 7 Coords = 1.45981863820774E+00 4.94078042779142E-03 -3.45698226804738E-04 + Type = (3,-1) BCP H2 O1 + Rho = 3.6302584371E-01 + GradRho = -5.4379515214E-16 1.8323016715E-17 1.4961989980E-17 + HessRho_EigVals = -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + HessRho_EigVec1 = 2.5710587397E-03 9.9999537324E-01 -1.6257815109E-03 + HessRho_EigVec2 = -2.6763502048E-04 1.6264749329E-03 9.9999864147E-01 + HessRho_EigVec3 = 9.9999665901E-01 -2.5706201308E-03 2.7181554479E-04 + DelSqRho = -2.5440730989E+00 + Bond Ellipticity = 2.2041955535E-02 + V = -7.9003174077E-01 + G = 7.7006733025E-02 + K = 7.1302500774E-01 + L = 6.3601827472E-01 + Vnuc = 1.0101412441E+01 + Ven = -3.6670737740E+00 + Vrep = 2.8770420332E+00 + DelSqV = 1.5210139136E+01 + DelSqVen = 2.5698731652E+01 + DelSqVrep = -1.0488592516E+01 + DelSqG = 5.3277732211E+00 + DelSqK = -2.0537912357E+01 + Stress_EigVals = -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + Stress_EigVec1 = -5.0657324892E-04 -4.0762894734E-03 9.9999156359E-01 + Stress_EigVec2 = 1.2047223992E-02 9.9991909717E-01 4.0820969297E-03 + Stress_EigVec3 = 9.9992730125E-01 -1.2049190238E-02 4.5742429336E-04 + -DivStress = 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + ESP = 1.8432459551E+00 + ESPe = -8.2581664859E+00 + ESPn = 1.0101412441E+01 + BPL = 1.7870149623E+00 = 3.2715356381E-01 + 1.4598613985E+00 + GBL_I = 1.7869451887E+00 + GBL_II = 1.8348241400E+00 + GBL_III = 1.7869726636E+00 = 3.2715047540E-01 + 1.4598221882E+00 + GBL_IV = 1.8348652478E+00 = 3.7503820764E-01 + 1.4598270402E+00 + +CP# 8 Coords = -3.09106300456900E-01 1.48623716250898E+00 -3.41469174733991E-04 + Type = (3,-1) BCP H3 O1 + Rho = 2.9585367992E-01 + GradRho = -4.5102810375E-17 2.2551405188E-17 1.2143064332E-17 + HessRho_EigVals = -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + HessRho_EigVec1 = 9.7812567204E-01 2.0780509739E-01 -9.3386935236E-03 + HessRho_EigVec2 = 9.0972734085E-03 2.1174142603E-03 9.9995637714E-01 + HessRho_EigVec3 = -2.0781580621E-01 9.7816796004E-01 -1.8063745975E-04 + DelSqRho = -1.5833399861E+00 + Bond Ellipticity = 2.4949590001E-02 + V = -5.2369893793E-01 + G = 6.3931970696E-02 + K = 4.5976696723E-01 + L = 3.9583499653E-01 + Vnuc = 9.4752604254E+00 + Ven = -2.8032906650E+00 + Vrep = 2.2795917271E+00 + DelSqV = 3.1853751837E+00 + DelSqVen = 1.5002558710E+01 + DelSqVrep = -1.1817183527E+01 + DelSqG = 3.1903740932E+00 + DelSqK = -6.3757492769E+00 + Stress_EigVals = -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + Stress_EigVec1 = -9.7006493300E-03 -2.2609337550E-03 9.9995039156E-01 + Stress_EigVec2 = 9.7549262562E-01 2.1980657021E-01 9.9603740980E-03 + Stress_EigVec3 = -2.1981818569E-01 9.7554085505E-01 7.3257747012E-05 + -DivStress = -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + ESP = 1.3525524319E+00 + ESPe = -8.1227079935E+00 + ESPn = 9.4752604254E+00 + BPL = 1.9420058379E+00 = 4.2386968280E-01 + 1.5181361551E+00 + GBL_I = 1.9418520370E+00 + GBL_II = 1.9826201461E+00 + GBL_III = 1.9418946931E+00 = 4.2385900130E-01 + 1.5180356918E+00 + GBL_IV = 1.9826797927E+00 = 4.6463904068E-01 + 1.5180407520E+00 + +CP# 9 Coords = -1.33293579891882E+00 -9.68952112114532E-01 -2.00782008687902E+00 + Type = (3,-1) BCP O1 H6 + Rho = 1.3899231270E-02 + GradRho = -2.0816681712E-17 -1.2143064332E-17 -1.5612511284E-17 + HessRho_EigVals = -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + HessRho_EigVec1 = -7.2574215521E-01 6.5781817636E-01 2.0142882366E-01 + HessRho_EigVec2 = 4.0186043955E-01 6.4299374728E-01 -6.5197180007E-01 + HessRho_EigVec3 = 5.5839637469E-01 3.9221714371E-01 7.3099876943E-01 + DelSqRho = 5.8682773115E-02 + Bond Ellipticity = 4.4160747097E-01 + V = -8.7706534134E-03 + G = 1.1720673346E-02 + K = -2.9500199328E-03 + L = -1.4670693279E-02 + Vnuc = 7.2058283645E+00 + Ven = -1.0015547493E-01 + Vrep = 9.1384821515E-02 + DelSqV = -6.4466659104E-02 + DelSqVen = -4.2285799102E-01 + DelSqVrep = 3.5839133192E-01 + DelSqG = 7.2758987382E-02 + DelSqK = -8.2923282775E-03 + Stress_EigVals = -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + Stress_EigVec1 = -6.4185497006E-01 7.6072283160E-01 9.6555532719E-02 + Stress_EigVec2 = 5.6321966119E-01 5.5312861569E-01 -6.1386671824E-01 + Stress_EigVec3 = 5.2039005627E-01 3.3963142963E-01 7.8348240653E-01 + -DivStress = -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + ESP = 2.6387602896E-02 + ESPe = -7.1794407616E+00 + ESPn = 7.2058283645E+00 + BPL = 4.4669620391E+00 = 2.5998072572E+00 + 1.8671547819E+00 + GBL_I = 4.2821100898E+00 + GBL_II = 4.2637369357E+00 + GBL_III = 4.2960584385E+00 = 2.5974894470E+00 + 1.6985689914E+00 + GBL_IV = 4.2818701649E+00 = 2.5974848490E+00 + 1.6843853159E+00 + +CP# 10 Coords = -3.54563244590589E+00 -3.47242571764331E+00 -4.25853502312544E+00 + Type = (3,-1) BCP O4 H5 + Rho = 3.2404573413E-01 + GradRho = -3.6030206596E-15 1.8223270115E-15 3.4794216119E-15 + HessRho_EigVals = -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + HessRho_EigVec1 = 7.0282155357E-01 5.5912827664E-01 -4.3979248981E-01 + HessRho_EigVec2 = -7.0833635124E-01 6.0705881252E-01 -3.6019329761E-01 + HessRho_EigVec3 = 6.5585648868E-02 5.6467262054E-01 8.2270490109E-01 + DelSqRho = -1.9469712633E+00 + Bond Ellipticity = 2.5167943335E-02 + V = -6.2903020670E-01 + G = 7.1143695441E-02 + K = 5.5788651125E-01 + L = 4.8674281581E-01 + Vnuc = 9.5592919657E+00 + Ven = -3.0976477828E+00 + Vrep = 2.4686175761E+00 + DelSqV = 8.5535492072E+00 + DelSqVen = 1.8611666754E+01 + DelSqVrep = -1.0058117547E+01 + DelSqG = 3.8645024043E+00 + DelSqK = -1.2418051611E+01 + Stress_EigVals = -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + Stress_EigVec1 = 7.0622945296E-01 -6.0837432521E-01 3.6210584115E-01 + Stress_EigVec2 = 7.0418949596E-01 5.5074014936E-01 -4.4810985445E-01 + Stress_EigVec3 = 7.3192305281E-02 5.7145950714E-01 8.1735972383E-01 + -DivStress = -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + ESP = 1.4861353316E+00 + ESPe = -8.0731566341E+00 + ESPn = 9.5592919657E+00 + BPL = 1.8741575623E+00 = 1.4866183058E+00 + 3.8753925651E-01 + GBL_I = 1.8740568221E+00 + GBL_II = 1.9172491061E+00 + GBL_III = 1.8740909908E+00 = 1.4865584600E+00 + 3.8753253079E-01 + GBL_IV = 1.9172979293E+00 = 1.4865634312E+00 + 4.3073449812E-01 + +CP# 11 Coords = -2.38441027460421E+00 -1.63229214229009E+00 -3.37984583537715E+00 + Type = (3,-1) BCP H6 O4 + Rho = 3.1656981986E-01 + GradRho = -1.5265566589E-16 2.8145888398E-16 -1.4528309111E-16 + HessRho_EigVals = -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + HessRho_EigVec1 = -7.5083102260E-02 3.8313816338E-01 9.2063438754E-01 + HessRho_EigVec2 = -7.0273617620E-01 6.3469039885E-01 -3.2144978497E-01 + HessRho_EigVec3 = 7.0747748686E-01 6.7109853626E-01 -2.2159052377E-01 + DelSqRho = -1.9548458469E+00 + Bond Ellipticity = 2.4688225657E-02 + V = -6.2147549280E-01 + G = 6.6382015539E-02 + K = 5.5509347726E-01 + L = 4.8871146172E-01 + Vnuc = 1.0205656344E+01 + Ven = -3.2308027902E+00 + Vrep = 2.6093272974E+00 + DelSqV = 9.6651755119E+00 + DelSqVen = 1.9950484918E+01 + DelSqVrep = -1.0285309406E+01 + DelSqG = 3.7932698798E+00 + DelSqK = -1.3458445392E+01 + Stress_EigVals = -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + Stress_EigVec1 = -6.9449334532E-01 6.0537933596E-01 -3.8883782339E-01 + Stress_EigVec2 = -1.3458852522E-01 4.2158345579E-01 8.9674596107E-01 + Stress_EigVec3 = 7.0679906776E-01 6.7511721160E-01 -2.1130979251E-01 + -DivStress = 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + ESP = 1.5114414915E+00 + ESPe = -8.6942148522E+00 + ESPn = 1.0205656344E+01 + BPL = 1.8864687764E+00 = 3.7941562309E-01 + 1.5070531533E+00 + GBL_I = 1.8862905200E+00 + GBL_II = 1.9302750439E+00 + GBL_III = 1.8863728829E+00 = 3.7940516548E-01 + 1.5069677174E+00 + GBL_IV = 1.9303880804E+00 = 4.2341584191E-01 + 1.5069722385E+00 + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 100.95926077 101.90580575 101.99437338 101.55538306 101.55491545 +H6 O1 H2 116.11778632 119.62657634 119.27221036 120.94667452 120.94670678 +H6 O1 H3 105.02751384 102.24349933 101.95882619 105.10291009 105.10295006 +O4 H6 O1 2.68978562 112.45250698 111.97233999 108.03266981 106.77340159 +H6 O4 H5 102.53142365 103.67731467 103.77947151 103.23565414 103.23519547 + + Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.mgpviz b/example_files/example_point_directory/WD0000.pointdir/WD0000.mgpviz new file mode 100644 index 00000000..5f66efe3 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.mgpviz @@ -0,0 +1,9460 @@ + AIMExt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMExt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMExt is a heavily modified and extended version of the EXTREME program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn + ExtOut File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.extout + Mgp File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgp + + MgpViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.mgpviz + + Wfn Title: WD_FSv2_small00000 + Job Title: Auto + +Nuclear Charges and Cartesian Coordinates: +------------------------------------------------------------------------------- +Atom Charge X Y Z +------------------------------------------------------------------------------- +O1 8.0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +H2 1.0 1.8348241400E+00 0.0000000000E+00 0.0000000000E+00 +H3 1.0 -4.1201946000E-01 1.9393356100E+00 0.0000000000E+00 +O4 8.0 -3.4515531500E+00 -2.6378481600E+00 -3.0319543200E+00 +H5 1.0 -3.5774553800E+00 -3.7188186500E+00 -4.6104015200E+00 +H6 1.0 -2.0847943500E+00 -1.3461249200E+00 -3.4671361200E+00 + +Total number of electron density critical points found = 11 + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.83106480172134E-06 6.17318541519390E-06 -2.37941892024379E-07 + Type = (3,-3) NACP O1 + Rho = 2.9776892279E+02 Rho at Nucleus = 2.9776888862E+02 + GradRho = -9.8046570862E-15 -2.3092638912E-14 1.1102230246E-15 + HessRho_EigVals = -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + HessRho_EigVec1 = -7.0202611254E-01 7.1214769258E-01 -2.2363503519E-03 + HessRho_EigVec2 = 7.1212528462E-01 7.0202389233E-01 6.3272110575E-03 + HessRho_EigVec3 = -6.0758801337E-03 -2.8493057511E-03 9.9997748232E-01 + DelSqRho = -3.3340394627E+06 + Bond Ellipticity = NA + V = -8.3364197085E+05 + G = 6.6052593980E+01 + K = 8.3357591826E+05 + L = 8.3350986566E+05 + Vnuc = 1.0200923270E+06 + Ven = -3.0375179335E+08 + Vrep = 3.0291815138E+08 + DelSqV = 9.3214531685E+10 + DelSqVen = 3.4010280765E+12 + DelSqVrep = -3.3078135449E+12 + DelSqG = 3.1113841803E+09 + DelSqK = -9.6325915865E+10 + Stress_EigVals = -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + Stress_EigVec1 = -3.0651869346E-03 5.8877716151E-04 9.9999512897E-01 + Stress_EigVec2 = 7.4948728731E-01 6.6201598728E-01 1.9075480386E-03 + Stress_EigVec3 = -6.6201163946E-01 7.4948948353E-01 -2.4704837523E-03 + -DivStress = -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + ESP = -2.2321451825E+01 ESP at Nucleus = -2.2321452143E+01 + ESPe = -2.5260023198E+01 ESPe at Nucleus = -2.5260022880E+01 + ESPn = 2.9385713735E+00 ESPn at Nucleus = 2.9385707370E+00 + +CP# 2 Coords = 1.78694949883960E+00 1.36811138810035E-03 -8.19053322982093E-05 + Type = (3,-3) NACP H2 + Rho = 4.1919680020E-01 Rho at Nucleus = 4.1080604056E-01 + GradRho = -1.0608998353E-12 2.5213772042E-14 -1.6759597182E-15 + HessRho_EigVals = -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + HessRho_EigVec1 = 1.6573568930E-02 9.9985043441E-01 -4.9422291773E-03 + HessRho_EigVec2 = -9.5113225733E-04 4.9586714832E-03 9.9998725338E-01 + HessRho_EigVec3 = 9.9986219659E-01 -1.6568656959E-02 1.0331728843E-03 + DelSqRho = -2.3128641871E+01 + Bond Ellipticity = NA + V = -5.8460218760E+00 + G = 3.1930704090E-02 + K = 5.8140911719E+00 + L = 5.7821604679E+00 + Vnuc = 2.7220353589E+01 + Ven = -1.1410685125E+01 + Vrep = 5.5646632490E+00 + DelSqV = 1.4236238486E+03 + DelSqVen = 6.2956980979E+02 + DelSqVrep = 7.9405403877E+02 + DelSqG = 1.0844192784E+02 + DelSqK = -1.5320657764E+03 + Stress_EigVals = -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + Stress_EigVec1 = -1.0986955119E-03 -7.4711431710E-03 9.9997148704E-01 + Stress_EigVec2 = 2.4985681289E-02 9.9965970296E-01 7.4962661598E-03 + Stress_EigVec3 = 9.9968720538E-01 -2.4993204987E-02 9.1165002698E-04 + -DivStress = 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + ESP = -9.8948259077E-01 ESP at Nucleus = -9.9214869099E-01 + ESPe = -7.3305054347E+00 ESPe at Nucleus = -7.2035839459E+00 + ESPn = 6.3410228439E+00 ESPn at Nucleus = 6.2114352549E+00 + +CP# 3 Coords = -4.02053775082183E-01 1.89977937074723E+00 -9.25652530184300E-05 + Type = (3,-3) NACP H3 + Rho = 3.6426684099E-01 Rho at Nucleus = 3.5874231310E-01 + GradRho = 2.8298674168E-13 -1.1467773346E-12 -2.3440450969E-15 + HessRho_EigVals = -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + HessRho_EigVec1 = 9.7311742668E-01 2.2873790253E-01 -2.6859743748E-02 + HessRho_EigVec2 = 2.6388942326E-02 5.1172036506E-03 9.9963865369E-01 + HessRho_EigVec3 = -2.2879269571E-01 9.7347459452E-01 1.0565112693E-03 + DelSqRho = -2.0823663135E+01 + Bond Ellipticity = NA + V = -5.2477376141E+00 + G = 2.0910915177E-02 + K = 5.2268266990E+00 + L = 5.2059157838E+00 + Vnuc = 3.0579118175E+01 + Ven = -1.1138958778E+01 + Vrep = 5.8912211639E+00 + DelSqV = 1.3125071005E+03 + DelSqVen = 6.3676925585E+02 + DelSqVrep = 6.7573784467E+02 + DelSqG = 1.0050735377E+02 + DelSqK = -1.4130144543E+03 + Stress_EigVals = -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + Stress_EigVec1 = -1.4117322466E-02 -4.5756463715E-03 9.9988987627E-01 + Stress_EigVec2 = 9.7108283737E-01 2.3828355534E-01 1.4801020785E-02 + Stress_EigVec3 = -2.3832503891E-01 9.7118484889E-01 1.0794058721E-03 + -DivStress = -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + ESP = -9.7626984993E-01 ESP at Nucleus = -9.7541162228E-01 + ESPe = -7.0410148306E+00 ESPe at Nucleus = -6.9454817500E+00 + ESPn = 6.0647449807E+00 ESPn at Nucleus = 5.9700701277E+00 + +CP# 4 Coords = -3.45154948273952E+00 -2.63784759178995E+00 -3.03196101280436E+00 + Type = (3,-3) NACP O4 + Rho = 2.9772712230E+02 Rho at Nucleus = 2.9772708976E+02 + GradRho = -7.4791034477E-11 3.2756068691E-11 -1.9964879749E-10 + HessRho_EigVals = -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + HessRho_EigVec1 = 4.6542700672E-01 7.8970697622E-01 3.9967560986E-01 + HessRho_EigVec2 = -5.2964229860E-01 -1.1329018390E-01 8.4062141882E-01 + HessRho_EigVec3 = 7.0912392214E-01 -6.0293301945E-01 3.6553390692E-01 + DelSqRho = -3.3334280102E+06 + Bond Ellipticity = NA + V = -8.3348886975E+05 + G = 6.5933603348E+01 + K = 8.3342293614E+05 + L = 8.3335700254E+05 + Vnuc = 1.0453723707E+06 + Ven = -3.1123570766E+08 + Vrep = 3.1040221879E+08 + DelSqV = 9.3197271548E+10 + DelSqVen = 3.4846735432E+12 + DelSqVrep = -3.3914762716E+12 + DelSqG = 3.1106783931E+09 + DelSqK = -9.6307949941E+10 + Stress_EigVals = -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + Stress_EigVec1 = 7.1115041378E-01 -6.0247616332E-01 3.6233625489E-01 + Stress_EigVec2 = -5.3897292700E-01 -1.3628406779E-01 8.3122490147E-01 + Stress_EigVec3 = -4.5141253078E-01 -7.8641536448E-01 -4.2163681239E-01 + -DivStress = -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + ESP = -2.2351383013E+01 ESP at Nucleus = -2.2351383307E+01 + ESPe = -2.5211093671E+01 ESPe at Nucleus = -2.5211091770E+01 + ESPn = 2.8597106583E+00 ESPn at Nucleus = 2.8597084626E+00 + +CP# 5 Coords = -3.57369724580578E+00 -3.69361256000922E+00 -4.57550538481864E+00 + Type = (3,-3) NACP H5 + Rho = 3.8886986468E-01 Rho at Nucleus = 3.8235504885E-01 + GradRho = 6.2493413222E-15 3.5594357323E-14 4.9296938059E-14 + HessRho_EigVals = -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + HessRho_EigVec1 = 7.0091978902E-01 5.4927385422E-01 -4.5498316719E-01 + HessRho_EigVec2 = -7.0900189465E-01 6.0601708268E-01 -3.6063778072E-01 + HessRho_EigVec3 = 7.7638667861E-02 5.7536208475E-01 8.1420556906E-01 + DelSqRho = -2.1947037607E+01 + Bond Ellipticity = NA + V = -5.5377460934E+00 + G = 2.5493345848E-02 + K = 5.5122527475E+00 + L = 5.4867594017E+00 + Vnuc = 2.9159184886E+01 + Ven = -1.1339128281E+01 + Vrep = 5.8013821872E+00 + DelSqV = 1.3727117576E+03 + DelSqVen = 6.3995772727E+02 + DelSqVrep = 7.3275403035E+02 + DelSqG = 1.0481904556E+02 + DelSqK = -1.4775308032E+03 + Stress_EigVals = -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + Stress_EigVec1 = 7.0299920037E-01 -6.1039466514E-01 3.6498010501E-01 + Stress_EigVec2 = 7.0623460037E-01 5.3867917126E-01 -4.5940988200E-01 + Stress_EigVec3 = 8.3814160591E-02 5.8072635830E-01 8.0977285906E-01 + -DivStress = -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + ESP = -1.0140453762E+00 ESP at Nucleus = -1.0143109077E+00 + ESPe = -7.0311004614E+00 ESPe at Nucleus = -6.9237134439E+00 + ESPn = 6.0170550852E+00 ESPn at Nucleus = 5.9094025362E+00 + +CP# 6 Coords = -2.11594524428032E+00 -1.37617823864509E+00 -3.45909528774746E+00 + Type = (3,-3) NACP H6 + Rho = 3.7740877198E-01 Rho at Nucleus = 3.7087032484E-01 + GradRho = -1.5197861459E-09 -1.4630867316E-09 4.0289252967E-10 + HessRho_EigVals = -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + HessRho_EigVec1 = -5.0088822177E-02 3.2985919193E-01 9.4270038898E-01 + HessRho_EigVec2 = -7.0493105398E-01 6.5696643828E-01 -2.6733370179E-01 + HessRho_EigVec3 = 7.0750499577E-01 6.7792920904E-01 -1.9962131273E-01 + DelSqRho = -2.1236836485E+01 + Bond Ellipticity = NA + V = -5.3585952314E+00 + G = 2.4693055034E-02 + K = 5.3339021764E+00 + L = 5.3092091213E+00 + Vnuc = 2.9538651809E+01 + Ven = -1.1148146305E+01 + Vrep = 5.7895510739E+00 + DelSqV = 1.3251634892E+03 + DelSqVen = 6.2730752068E+02 + DelSqVrep = 6.9785596856E+02 + DelSqG = 1.0116363399E+02 + DelSqK = -1.4263271232E+03 + Stress_EigVals = -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + Stress_EigVec1 = -6.8563873943E-01 5.9109716995E-01 -4.2485721680E-01 + Stress_EigVec2 = -1.7545392754E-01 4.3224373791E-01 8.8452318814E-01 + Stress_EigVec3 = 7.0648102473E-01 6.8100623104E-01 -1.9265273156E-01 + -DivStress = 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + ESP = -1.0133453403E+00 ESP at Nucleus = -1.0133719432E+00 + ESPe = -7.8378326694E+00 ESPe at Nucleus = -7.7471305635E+00 + ESPn = 6.8244873291E+00 ESPn at Nucleus = 6.7337586203E+00 + +CP# 7 Coords = 1.45981863820774E+00 4.94078042779142E-03 -3.45698226804738E-04 + Type = (3,-1) BCP H2 O1 + Rho = 3.6302584371E-01 + GradRho = -5.4379515214E-16 1.8323016715E-17 1.4961989980E-17 + HessRho_EigVals = -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + HessRho_EigVec1 = 2.5710587397E-03 9.9999537324E-01 -1.6257815109E-03 + HessRho_EigVec2 = -2.6763502048E-04 1.6264749329E-03 9.9999864147E-01 + HessRho_EigVec3 = 9.9999665901E-01 -2.5706201308E-03 2.7181554479E-04 + DelSqRho = -2.5440730989E+00 + Bond Ellipticity = 2.2041955535E-02 + V = -7.9003174077E-01 + G = 7.7006733025E-02 + K = 7.1302500774E-01 + L = 6.3601827472E-01 + Vnuc = 1.0101412441E+01 + Ven = -3.6670737740E+00 + Vrep = 2.8770420332E+00 + DelSqV = 1.5210139136E+01 + DelSqVen = 2.5698731652E+01 + DelSqVrep = -1.0488592516E+01 + DelSqG = 5.3277732211E+00 + DelSqK = -2.0537912357E+01 + Stress_EigVals = -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + Stress_EigVec1 = -5.0657324892E-04 -4.0762894734E-03 9.9999156359E-01 + Stress_EigVec2 = 1.2047223992E-02 9.9991909717E-01 4.0820969297E-03 + Stress_EigVec3 = 9.9992730125E-01 -1.2049190238E-02 4.5742429336E-04 + -DivStress = 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + ESP = 1.8432459551E+00 + ESPe = -8.2581664859E+00 + ESPn = 1.0101412441E+01 + BPL = 1.7870149623E+00 = 3.2715356381E-01 + 1.4598613985E+00 + GBL_I = 1.7869451887E+00 + GBL_II = 1.8348241400E+00 + GBL_III = 1.7869726636E+00 = 3.2715047540E-01 + 1.4598221882E+00 + GBL_IV = 1.8348652478E+00 = 3.7503820764E-01 + 1.4598270402E+00 + 14 sample points along path from BCP to atom H2 + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4848185071E+00 4.8607692519E-03 -3.3775242137E-04 3.6331904265E-01 + 1.5098182445E+00 4.7471163123E-03 -3.2742513391E-04 3.6423442822E-01 + 1.5348177843E+00 4.5963605727E-03 -3.1457895366E-04 3.6586056057E-01 + 1.5598170662E+00 4.4078071113E-03 -2.9925871569E-04 3.6832832281E-01 + 1.5848160419E+00 4.1824340225E-03 -2.8160368876E-04 3.7179183799E-01 + 1.6098146826E+00 3.9226598111E-03 -2.6182929091E-04 3.7638885781E-01 + 1.6348129788E+00 3.6317173424E-03 -2.4018751906E-04 3.8217982955E-01 + 1.6598109359E+00 3.3130573503E-03 -2.1693261327E-04 3.8907158652E-01 + 1.6848085682E+00 2.9699384972E-03 -1.9230026108E-04 3.9674031288E-01 + 1.7098058936E+00 2.6052190942E-03 -1.6650075374E-04 4.0457706580E-01 + 1.7348029308E+00 2.2213069912E-03 -1.3972536759E-04 4.1168400444E-01 + 1.7597996980E+00 1.8202489798E-03 -1.1217544623E-04 4.1694551314E-01 + 1.7869494988E+00 1.3681113881E-03 -8.1905332297E-05 4.1919680020E-01 + 60 sample points along path from BCP to atom O1 + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4348186899E+00 4.9906092716E-03 -3.5140131613E-04 3.6331192517E-01 + 1.4098187024E+00 5.0142788946E-03 -3.5505043980E-04 3.6417371975E-01 + 1.3848187032E+00 5.0147644393E-03 -3.5676559929E-04 3.6563652464E-01 + 1.3598187115E+00 4.9951773596E-03 -3.5669776631E-04 3.6774373721E-01 + 1.3348187401E+00 4.9577389901E-03 -3.5494662742E-04 3.7054789979E-01 + 1.3098187984E+00 4.9040248620E-03 -3.5157508904E-04 3.7410425009E-01 + 1.2848188942E+00 4.8351411392E-03 -3.4661900246E-04 3.7846661334E-01 + 1.2598190340E+00 4.7518756038E-03 -3.4009598782E-04 3.8368509189E-01 + 1.2348192241E+00 4.6548091479E-03 -3.3201223822E-04 3.8980494558E-01 + 1.2098194701E+00 4.5443895951E-03 -3.2236714972E-04 3.9686615157E-01 + 1.1848197775E+00 4.4209762956E-03 -3.1115612475E-04 4.0490327546E-01 + 1.1598201515E+00 4.2848643752E-03 -2.9837199915E-04 4.1394541752E-01 + 1.1348205974E+00 4.1362957829E-03 -2.8400548261E-04 4.2401609914E-01 + 1.1098211201E+00 3.9754623352E-03 -2.6804490498E-04 4.3513302540E-01 + 1.0848217248E+00 3.8025044643E-03 -2.5047547821E-04 4.4730770835E-01 + 1.0598224169E+00 3.6175084361E-03 -2.3127822702E-04 4.6054497050E-01 + 1.0348232020E+00 3.4205043401E-03 -2.1042870999E-04 4.7484237569E-01 + 1.0098240864E+00 3.2114670514E-03 -1.8789564159E-04 4.9018965839E-01 + 9.8482507653E-01 2.9903225587E-03 -1.6363953200E-04 5.0656824488E-01 + 9.5982617949E-01 2.7569625051E-03 -1.3761148479E-04 5.2395098031E-01 + 9.3482740260E-01 2.5112704937E-03 -1.0975233538E-04 5.4230219477E-01 + 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2.0986164163E-01 1.1751483004E-03 2.9593459488E-04 1.2186468976E+01 + 1.8486167789E-01 1.1592778463E-03 2.5751869496E-04 1.7586011696E+01 + 1.5986175355E-01 1.1116898305E-03 2.1961491112E-04 2.5543717051E+01 + 1.3486190859E-01 1.0324319171E-03 1.8238128810E-04 3.7336483978E+01 + 1.0986218316E-01 9.2144056527E-04 1.4594931132E-04 5.4896134434E+01 + 8.4862615254E-02 7.7910271181E-04 1.1041493676E-04 8.0878018163E+01 + 5.9863255360E-02 6.0384183434E-04 7.5926627722E-05 1.1963529154E+02 + 3.4864172533E-02 3.9257610396E-04 4.2679840036E-05 1.7734079267E+02 + 9.8655369403E-03 1.3387091277E-04 1.1189178036E-05 2.6377723596E+02 + 4.8310648011E-06 6.1731854150E-06 -2.3794189202E-07 2.9776892279E+02 + 439 sample points along IAS +EV1 path from BCP + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4601886240E+00 3.2437642476E-02 -3.8987089288E-04 3.6236499247E-01 + 1.4610745187E+00 5.7421464196E-02 -4.2885181733E-04 3.6062826986E-01 + 1.4624756103E+00 8.2381712264E-02 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7.8779488265E+00 -8.5729219336E-01 -7.1435805697E+00 2.0604683482E-09 + 7.8959675877E+00 -8.6034442111E-01 -7.1606395305E+00 1.9839117950E-09 + 7.9139903238E+00 -8.6338609090E-01 -7.1776961777E+00 1.9107057947E-09 + 7.9320177336E+00 -8.6641658014E-01 -7.1947498758E+00 1.8406837836E-09 + 7.9500505203E+00 -8.6943526976E-01 -7.2117999813E+00 1.7736879528E-09 + 7.9680893900E+00 -8.7244154560E-01 -7.2288458450E+00 1.7095687866E-09 + 7.9861350498E+00 -8.7543479972E-01 -7.2458868124E+00 1.6481846251E-09 + 8.0041882064E+00 -8.7841443167E-01 -7.2629222257E+00 1.5894012487E-09 + 8.0222495640E+00 -8.8137984990E-01 -7.2799514250E+00 1.5330914847E-09 + 8.0403198228E+00 -8.8433047297E-01 -7.2969737498E+00 1.4791348341E-09 + 8.0583996769E+00 -8.8726573092E-01 -7.3139885405E+00 1.4274171172E-09 + 8.0764898130E+00 -8.9018506648E-01 -7.3309951398E+00 1.3778301387E-09 + 8.0945909083E+00 -8.9308793636E-01 -7.3479928942E+00 1.3302713692E-09 + 8.1127036286E+00 -8.9597381237E-01 -7.3649811559E+00 1.2846436442E-09 + 8.1308286274E+00 -8.9884218267E-01 -7.3819592837E+00 1.2408548779E-09 + 8.1489665434E+00 -9.0169255279E-01 -7.3989266448E+00 1.1988177928E-09 + 8.1671179993E+00 -9.0452444670E-01 -7.4158826164E+00 1.1584496633E-09 + 8.1852836002E+00 -9.0733740784E-01 -7.4328265867E+00 1.1196720725E-09 + 8.2034639325E+00 -9.1013099998E-01 -7.4497579569E+00 1.0824106818E-09 + 8.2216595620E+00 -9.1290480810E-01 -7.4666761420E+00 1.0465950132E-09 + 8.2398710328E+00 -9.1565843917E-01 -7.4835805727E+00 1.0121582422E-09 + 8.2471601743E+00 -9.1675415828E-01 -7.4903383693E+00 9.9875531927E-10 + +CP# 8 Coords = -3.09106300456900E-01 1.48623716250898E+00 -3.41469174733991E-04 + Type = (3,-1) BCP H3 O1 + Rho = 2.9585367992E-01 + GradRho = -4.5102810375E-17 2.2551405188E-17 1.2143064332E-17 + HessRho_EigVals = -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + HessRho_EigVec1 = 9.7812567204E-01 2.0780509739E-01 -9.3386935236E-03 + HessRho_EigVec2 = 9.0972734085E-03 2.1174142603E-03 9.9995637714E-01 + HessRho_EigVec3 = -2.0781580621E-01 9.7816796004E-01 -1.8063745975E-04 + DelSqRho = -1.5833399861E+00 + Bond Ellipticity = 2.4949590001E-02 + V = -5.2369893793E-01 + G = 6.3931970696E-02 + K = 4.5976696723E-01 + L = 3.9583499653E-01 + Vnuc = 9.4752604254E+00 + Ven = -2.8032906650E+00 + Vrep = 2.2795917271E+00 + DelSqV = 3.1853751837E+00 + DelSqVen = 1.5002558710E+01 + DelSqVrep = -1.1817183527E+01 + DelSqG = 3.1903740932E+00 + DelSqK = -6.3757492769E+00 + Stress_EigVals = -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + Stress_EigVec1 = -9.7006493300E-03 -2.2609337550E-03 9.9995039156E-01 + Stress_EigVec2 = 9.7549262562E-01 2.1980657021E-01 9.9603740980E-03 + Stress_EigVec3 = -2.1981818569E-01 9.7554085505E-01 7.3257747012E-05 + -DivStress = -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + ESP = 1.3525524319E+00 + ESPe = -8.1227079935E+00 + ESPn = 9.4752604254E+00 + BPL = 1.9420058379E+00 = 4.2386968280E-01 + 1.5181361551E+00 + GBL_I = 1.9418520370E+00 + GBL_II = 1.9826201461E+00 + GBL_III = 1.9418946931E+00 = 4.2385900130E-01 + 1.5180356918E+00 + GBL_IV = 1.9826797927E+00 = 4.6463904068E-01 + 1.5180407520E+00 + 18 sample points along path from BCP to atom H3 + -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 2.9585367992E-01 + -3.1431287013E-01 1.5106889840E+00 -3.4516643026E-04 2.9608863397E-01 + -3.1954327293E-01 1.5351357184E+00 -3.4714843160E-04 2.9677110966E-01 + -3.2480130396E-01 1.5595765251E+00 -3.4719078941E-04 2.9787677281E-01 + -3.3009098894E-01 1.5840105000E+00 -3.4505811692E-04 2.9940057598E-01 + -3.3541712531E-01 1.6084365541E+00 -3.4046190744E-04 3.0136622972E-01 + -3.4078435058E-01 1.6328536112E+00 -3.3312150709E-04 3.0383437058E-01 + -3.4619599842E-01 1.6572608598E+00 -3.2283850331E-04 3.0690542568E-01 + -3.5165318211E-01 1.6816579660E+00 -3.0955660384E-04 3.1071197317E-01 + -3.5715459174E-01 1.7060451362E+00 -2.9337544862E-04 3.1539539090E-01 + -3.6269703574E-01 1.7304230119E+00 -2.7451626136E-04 3.2106357444E-01 + -3.6827633119E-01 1.7547924786E+00 -2.5326498828E-04 3.2773095878E-01 + -3.7388811235E-01 1.7791544836E+00 -2.2992102550E-04 3.3524884470E-01 + -3.7952835350E-01 1.8035099139E+00 -2.0476522923E-04 3.4324205215E-01 + -3.8519361003E-01 1.8278595362E+00 -1.7804819086E-04 3.5107484689E-01 + -3.9088105877E-01 1.8522039832E+00 -1.4999720866E-04 3.5787100317E-01 + -3.9658838289E-01 1.8765437772E+00 -1.2085545647E-04 3.6260515640E-01 + -4.0205377510E-01 1.8997793708E+00 -9.2565252921E-05 3.6426684099E-01 + 62 sample points along path from BCP to atom O1 + -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 2.9585367992E-01 + -3.0392148053E-01 1.4617807201E+00 -3.3616421729E-04 2.9610150920E-01 + -2.9875684326E-01 1.4373200080E+00 -3.2932604012E-04 2.9687208676E-01 + -2.9361193474E-01 1.4128551390E+00 -3.2094755211E-04 2.9820607477E-01 + -2.8848596120E-01 1.3883862962E+00 -3.1104996975E-04 3.0014264900E-01 + -2.8337839380E-01 1.3639136054E+00 -2.9963595777E-04 3.0271859942E-01 + -2.7828879616E-01 1.3394371718E+00 -2.8670176137E-04 3.0596822251E-01 + -2.7321676155E-01 1.3149570936E+00 -2.7224149295E-04 3.0992362899E-01 + -2.6816188207E-01 1.2904734682E+00 -2.5624920338E-04 3.1461521105E-01 + -2.6312373597E-01 1.2659863950E+00 -2.3871968135E-04 3.2007210768E-01 + -2.5810188629E-01 1.2414959756E+00 -2.1964841251E-04 3.2632257210E-01 + -2.5309588696E-01 1.2170023127E+00 -1.9903094481E-04 3.3339418581E-01 + -2.4810529387E-01 1.1925055074E+00 -1.7686180963E-04 3.4131388928E-01 + -2.4312967909E-01 1.1680056569E+00 -1.5313309382E-04 3.5010781425E-01 + -2.3816864721E-01 1.1435028508E+00 -1.2783272754E-04 3.5980091420E-01 + -2.3322185242E-01 1.1189971682E+00 -1.0094253566E-04 3.7041639873E-01 + -2.2828901582E-01 1.0944886739E+00 -7.2436089348E-05 3.8197498749E-01 + -2.2336994157E-01 1.0699774156E+00 -4.2276386350E-05 3.9449401012E-01 + -2.1846453140E-01 1.0454634212E+00 -1.0413382348E-05 4.0798639132E-01 + -2.1357279603E-01 1.0209466968E+00 2.3218607729E-05 4.2245957482E-01 + -2.0869486248E-01 9.9642722518E-01 5.8703617751E-05 4.3791445641E-01 + -2.0383097547E-01 9.7190496624E-01 9.6146816493E-05 4.5434441411E-01 + -1.9898149085E-01 9.4737985834E-01 1.3567731499E-04 4.7173454215E-01 + -1.9414685798E-01 9.2285182213E-01 1.7745088950E-04 4.9006121420E-01 + -1.8932758693E-01 8.9832076730E-01 2.2165242921E-04 5.0929211873E-01 + -1.8452419495E-01 8.7378660320E-01 2.6849777804E-04 5.2938692564E-01 + -1.7973712443E-01 8.4924925497E-01 3.1823441748E-04 5.5029875709E-01 + -1.7496662243E-01 8.2470868678E-01 3.7114009510E-04 5.7197664949E-01 + -1.7021256877E-01 8.0016493458E-01 4.2751798640E-04 5.9436921042E-01 + -1.6547423731E-01 7.7561815121E-01 4.8768621485E-04 6.1742970567E-01 + -1.6074997281E-01 7.5106866693E-01 5.5195845025E-04 6.4112287879E-01 + -1.5603676692E-01 7.2651706885E-01 6.2061074288E-04 6.6543395205E-01 + -1.5132972272E-01 7.0196430176E-01 6.9382761958E-04 6.9038056404E-01 + -1.4662141485E-01 6.7741179108E-01 7.7161779239E-04 7.1602900089E-01 + -1.4190119033E-01 6.5286158305E-01 8.5368720439E-04 7.4251719491E-01 + -1.3715453209E-01 6.2831648563E-01 9.3925689780E-04 7.7008891849E-01 + -1.3236274741E-01 6.0378016836E-01 1.0268218443E-03 7.9914683699E-01 + -1.2750345988E-01 5.7925713424E-01 1.1138779206E-03 8.3033714542E-01 + -1.2255259968E-01 5.5475241632E-01 1.1967146130E-03 8.6468597566E-01 + -1.1748849871E-01 5.3027082838E-01 1.2704738834E-03 9.0381804741E-01 + -1.1229777044E-01 5.0581573967E-01 1.3297212482E-03 9.5030114217E-01 + -1.0698079869E-01 4.8138774510E-01 1.3695854097E-03 1.0081752034E+00 + -1.0155338268E-01 4.5698401652E-01 1.3870609102E-03 1.0837410061E+00 + -9.6042716169E-02 4.3259893733E-01 1.3817434057E-03 1.1867003993E+00 + -9.0479813958E-02 4.0822572905E-01 1.3555790103E-03 1.3317645177E+00 + -8.4892646201E-02 3.8385809445E-01 1.3119128046E-03 1.5409014864E+00 + -7.9302636328E-02 3.5949113989E-01 1.2544644230E-03 1.8465330308E+00 + -7.3724358526E-02 3.3512152387E-01 1.1866443217E-03 2.2962845282E+00 + -6.8166899214E-02 3.1074717443E-01 1.1112653082E-03 2.9603826883E+00 + -6.2635515198E-02 2.8636691188E-01 1.0305168045E-03 3.9433374991E+00 + -5.7132905948E-02 2.6198015151E-01 9.4605469579E-04 5.4016536537E+00 + -5.1660002735E-02 2.3758671603E-01 8.5911260368E-04 7.5683318097E+00 + -4.6216525689E-02 2.1318670272E-01 7.7059636614E-04 1.0783576786E+01 + -4.0801640702E-02 1.8878033156E-01 6.8116159988E-04 1.5535542927E+01 + -3.5414808038E-02 1.6436775512E-01 5.9128790692E-04 2.2536595544E+01 + -3.0056360262E-02 1.3994893294E-01 5.0134969192E-04 3.2885111991E+01 + -2.4726990279E-02 1.1552374723E-01 4.1165546699E-04 4.8285493643E+01 + -1.9426762038E-02 9.1092219458E-02 3.2244872700E-04 7.1128880028E+01 + -1.4156596409E-02 6.6654186829E-02 2.3396337696E-04 1.0499809913E+02 + -8.9195104808E-03 4.2209040549E-02 1.4648382915E-04 1.5575013815E+02 + -3.7219996872E-03 1.7755446165E-02 6.0425502817E-05 2.3157418698E+02 + 4.8310648013E-06 6.1731854130E-06 -2.3794189200E-07 2.9776892279E+02 + 444 sample points along IAS +EV1 path from BCP + -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 2.9585367992E-01 + -2.8225594884E-01 1.4921721363E+00 -5.9781758129E-04 2.9540382402E-01 + -2.5793917382E-01 1.4979710899E+00 -8.2977111845E-04 2.9422032713E-01 + -2.3371654315E-01 1.5041515593E+00 -1.0605870849E-03 2.9231436428E-01 + -2.0959354237E-01 1.5107101847E+00 -1.2902000694E-03 2.8970854993E-01 + -1.8557538612E-01 1.5176429805E+00 -1.5185499100E-03 2.8643262820E-01 + -1.6166702097E-01 1.5249454708E+00 -1.7455791215E-03 2.8252273264E-01 + -1.3787313564E-01 1.5326128136E+00 -1.9712320923E-03 2.7802052502E-01 + -1.1419817390E-01 1.5406399039E+00 -2.1954547268E-03 2.7297224937E-01 + -9.0646345076E-02 1.5490214458E+00 -2.4181942572E-03 2.6742773684E-01 + -6.7221627074E-02 1.5577519894E+00 -2.6393991661E-03 2.6143939455E-01 + -4.3927758829E-02 1.5668259329E+00 -2.8590192092E-03 2.5506120845E-01 + -2.0768220559E-02 1.5762374951E+00 -3.0770055455E-03 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1.6883473517E-09 + -1.9927611834E+00 8.0254170023E+00 -7.4774740306E+00 1.6420090287E-09 + -1.9951269755E+00 8.0457653022E+00 -7.4918040436E+00 1.5971505212E-09 + -1.9974519113E+00 8.0661515649E+00 -7.5060867090E+00 1.5537079060E-09 + -1.9997364009E+00 8.0865752369E+00 -7.5203223789E+00 1.5116207774E-09 + -2.0019808937E+00 8.1070357312E+00 -7.5345114596E+00 1.4708320416E-09 + -2.0041858752E+00 8.1275324299E+00 -7.5486544080E+00 1.4312877223E-09 + -2.0063518650E+00 8.1480646879E+00 -7.5627517295E+00 1.3929367771E-09 + -2.0084794140E+00 8.1686318353E+00 -7.5768039749E+00 1.3557309249E-09 + -2.0105691017E+00 8.1892331808E+00 -7.5908117370E+00 1.3196244816E-09 + -2.0126215337E+00 8.2098680143E+00 -7.6047756479E+00 1.2845742070E-09 + -2.0146373391E+00 8.2305356101E+00 -7.6186963758E+00 1.2505391585E-09 + -2.0166171678E+00 8.2512352291E+00 -7.6325746220E+00 1.2174805551E-09 + -2.0185616884E+00 8.2719661217E+00 -7.6464111176E+00 1.1853616478E-09 + -2.0204715853E+00 8.2927275301E+00 -7.6602066207E+00 1.1541475981E-09 + -2.0223475569E+00 8.3135186908E+00 -7.6739619133E+00 1.1238053639E-09 + -2.0241903127E+00 8.3343388363E+00 -7.6876777986E+00 1.0943035916E-09 + -2.0260005719E+00 8.3551871979E+00 -7.7013550977E+00 1.0656125148E-09 + -2.0277790605E+00 8.3760630068E+00 -7.7149946477E+00 1.0377038591E-09 + -2.0295265102E+00 8.3969654965E+00 -7.7285972982E+00 1.0105507524E-09 + -2.0302169637E+00 8.4053337919E+00 -7.7340282190E+00 9.9989529695E-10 + +CP# 9 Coords = -1.33293579891882E+00 -9.68952112114532E-01 -2.00782008687902E+00 + Type = (3,-1) BCP O1 H6 + Rho = 1.3899231270E-02 + GradRho = -2.0816681712E-17 -1.2143064332E-17 -1.5612511284E-17 + HessRho_EigVals = -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + HessRho_EigVec1 = -7.2574215521E-01 6.5781817636E-01 2.0142882366E-01 + HessRho_EigVec2 = 4.0186043955E-01 6.4299374728E-01 -6.5197180007E-01 + HessRho_EigVec3 = 5.5839637469E-01 3.9221714371E-01 7.3099876943E-01 + DelSqRho = 5.8682773115E-02 + Bond Ellipticity = 4.4160747097E-01 + V = -8.7706534134E-03 + G = 1.1720673346E-02 + K = -2.9500199328E-03 + L = -1.4670693279E-02 + Vnuc = 7.2058283645E+00 + Ven = -1.0015547493E-01 + Vrep = 9.1384821515E-02 + DelSqV = -6.4466659104E-02 + DelSqVen = -4.2285799102E-01 + DelSqVrep = 3.5839133192E-01 + DelSqG = 7.2758987382E-02 + DelSqK = -8.2923282775E-03 + Stress_EigVals = -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + Stress_EigVec1 = -6.4185497006E-01 7.6072283160E-01 9.6555532719E-02 + Stress_EigVec2 = 5.6321966119E-01 5.5312861569E-01 -6.1386671824E-01 + Stress_EigVec3 = 5.2039005627E-01 3.3963142963E-01 7.8348240653E-01 + -DivStress = -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + ESP = 2.6387602896E-02 + ESPe = -7.1794407616E+00 + ESPn = 7.2058283645E+00 + BPL = 4.4669620391E+00 = 2.5998072572E+00 + 1.8671547819E+00 + GBL_I = 4.2821100898E+00 + GBL_II = 4.2637369357E+00 + GBL_III = 4.2960584385E+00 = 2.5974894470E+00 + 1.6985689914E+00 + GBL_IV = 4.2818701649E+00 = 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3.2023814764E-09 + -3.8512770634E+00 -7.0614674955E+00 6.1486487305E+00 3.0198075186E-09 + -3.8574595398E+00 -7.0756816467E+00 6.1682633903E+00 2.8472060791E-09 + -3.8636383453E+00 -7.0898868834E+00 6.1878856634E+00 2.6840650919E-09 + -3.8698133644E+00 -7.1040829794E+00 6.2075157419E+00 2.5298969028E-09 + -3.8759844804E+00 -7.1182697034E+00 6.2271538217E+00 2.3842372032E-09 + -3.8821515746E+00 -7.1324468187E+00 6.2468001022E+00 2.2466440055E-09 + -3.8883145272E+00 -7.1466140833E+00 6.2664547864E+00 2.1166966593E-09 + -3.8944732168E+00 -7.1607712498E+00 6.2861180812E+00 1.9939949062E-09 + -3.9006275205E+00 -7.1749180650E+00 6.3057901972E+00 1.8781579726E-09 + -3.9067773138E+00 -7.1890542700E+00 6.3254713489E+00 1.7688236988E-09 + -3.9129224709E+00 -7.2031796001E+00 6.3451617546E+00 1.6656477027E-09 + -3.9190628643E+00 -7.2172937845E+00 6.3648616365E+00 1.5683025783E-09 + -3.9251983654E+00 -7.2313965463E+00 6.3845712208E+00 1.4764771261E-09 + -3.9313288440E+00 -7.2454876026E+00 6.4042907376E+00 1.3898756152E-09 + -3.9374541686E+00 -7.2595666638E+00 6.4240204211E+00 1.3082170760E-09 + -3.9435742062E+00 -7.2736334342E+00 6.4437605094E+00 1.2312346218E-09 + -3.9496888229E+00 -7.2876876114E+00 6.4635112446E+00 1.1586747990E-09 + -3.9557978834E+00 -7.3017288865E+00 6.4832728728E+00 1.0902969643E-09 + -3.9619012514E+00 -7.3157569438E+00 6.5030456439E+00 1.0258726880E-09 + -3.9649507578E+00 -7.3227659154E+00 6.5129362873E+00 9.9507494840E-10 + +CP# 10 Coords = -3.54563244590589E+00 -3.47242571764331E+00 -4.25853502312544E+00 + Type = (3,-1) BCP O4 H5 + Rho = 3.2404573413E-01 + GradRho = -3.6030206596E-15 1.8223270115E-15 3.4794216119E-15 + HessRho_EigVals = -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + HessRho_EigVec1 = 7.0282155357E-01 5.5912827664E-01 -4.3979248981E-01 + HessRho_EigVec2 = -7.0833635124E-01 6.0705881252E-01 -3.6019329761E-01 + HessRho_EigVec3 = 6.5585648868E-02 5.6467262054E-01 8.2270490109E-01 + DelSqRho = -1.9469712633E+00 + Bond Ellipticity = 2.5167943335E-02 + V = -6.2903020670E-01 + G = 7.1143695441E-02 + K = 5.5788651125E-01 + L = 4.8674281581E-01 + Vnuc = 9.5592919657E+00 + Ven = -3.0976477828E+00 + Vrep = 2.4686175761E+00 + DelSqV = 8.5535492072E+00 + DelSqVen = 1.8611666754E+01 + DelSqVrep = -1.0058117547E+01 + DelSqG = 3.8645024043E+00 + DelSqK = -1.2418051611E+01 + Stress_EigVals = -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + Stress_EigVec1 = 7.0622945296E-01 -6.0837432521E-01 3.6210584115E-01 + Stress_EigVec2 = 7.0418949596E-01 5.5074014936E-01 -4.4810985445E-01 + Stress_EigVec3 = 7.3192305281E-02 5.7145950714E-01 8.1735972383E-01 + -DivStress = -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + ESP = 1.4861353316E+00 + ESPe = -8.0731566341E+00 + ESPn = 9.5592919657E+00 + BPL = 1.8741575623E+00 = 1.4866183058E+00 + 3.8753925651E-01 + GBL_I = 1.8740568221E+00 + GBL_II = 1.9172491061E+00 + GBL_III = 1.8740909908E+00 = 1.4865584600E+00 + 3.8753253079E-01 + GBL_IV = 1.9172979293E+00 = 1.4865634312E+00 + 4.3073449812E-01 + 61 sample points along path from BCP to atom O4 + -3.5456324459E+00 -3.4724257176E+00 -4.2585350231E+00 3.2404573413E-01 + -3.5440001748E+00 -3.4583155961E+00 -4.2379622226E+00 3.2430352862E-01 + -3.5423815251E+00 -3.4442178795E+00 -4.2173798436E+00 3.2510425688E-01 + -3.5407756077E+00 -3.4301318019E+00 -4.1967885004E+00 3.2649326798E-01 + -3.5391814890E+00 -3.4160565450E+00 -4.1761888425E+00 3.2851783900E-01 + -3.5375985662E+00 -3.4019915832E+00 -4.1555812910E+00 3.3122407130E-01 + -3.5360264060E+00 -3.3879365394E+00 -4.1349661501E+00 3.3465534548E-01 + -3.5344646700E+00 -3.3738911177E+00 -4.1143436601E+00 3.3885177915E-01 + -3.5329130708E+00 -3.3598550643E+00 -4.0937140279E+00 3.4385023828E-01 + -3.5313713483E+00 -3.3458281453E+00 -4.0730774435E+00 3.4968458519E-01 + -3.5298392585E+00 -3.3318101358E+00 -4.0524340888E+00 3.5638595921E-01 + -3.5283165708E+00 -3.3178008174E+00 -4.0317841396E+00 3.6398296820E-01 + -3.5268030703E+00 -3.3037999792E+00 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4.9751869550E-09 + 6.6309533182E-01 -1.1497609380E+01 -6.0237094519E+00 4.7468177570E-09 + 6.7251983405E-01 -1.1519666433E+01 -6.0307568007E+00 4.5299131094E-09 + 6.8195471584E-01 -1.1541725102E+01 -6.0377851796E+00 4.3238795625E-09 + 6.9140055760E-01 -1.1563785322E+01 -6.0447939398E+00 4.1281540434E-09 + 7.0085795005E-01 -1.1585847024E+01 -6.0517824289E+00 3.9422023567E-09 + 7.1032749382E-01 -1.1607910133E+01 -6.0587499918E+00 3.7655177543E-09 + 7.1980979896E-01 -1.1629974566E+01 -6.0656959713E+00 3.5976195732E-09 + 7.2930548451E-01 -1.1652040235E+01 -6.0726197086E+00 3.4380519366E-09 + 7.3881517787E-01 -1.1674107046E+01 -6.0795205445E+00 3.2863825178E-09 + 7.4833951424E-01 -1.1696174896E+01 -6.0863978199E+00 3.1422013612E-09 + 7.5787913596E-01 -1.1718243679E+01 -6.0932508768E+00 3.0051197607E-09 + 7.6743469179E-01 -1.1740313278E+01 -6.1000790593E+00 2.8747691912E-09 + 7.7700683613E-01 -1.1762383571E+01 -6.1068817143E+00 2.7508002909E-09 + 7.8659622824E-01 -1.1784454430E+01 -6.1136581928E+00 2.6328818932E-09 + 7.9620353135E-01 -1.1806525718E+01 -6.1204078509E+00 2.5207001049E-09 + 8.0582941172E-01 -1.1828597292E+01 -6.1271300506E+00 2.4139574292E-09 + 8.1547453771E-01 -1.1850669001E+01 -6.1338241612E+00 2.3123719309E-09 + 8.2513957872E-01 -1.1872740687E+01 -6.1404895605E+00 2.2156764427E-09 + 8.3482520414E-01 -1.1894812186E+01 -6.1471256356E+00 2.1236178099E-09 + 8.4453208225E-01 -1.1916883325E+01 -6.1537317846E+00 2.0359561721E-09 + 8.5426087902E-01 -1.1938953927E+01 -6.1603074174E+00 1.9524642803E-09 + 8.6401225697E-01 -1.1961023804E+01 -6.1668519573E+00 1.8729268477E-09 + 8.7378687390E-01 -1.1983092766E+01 -6.1733648418E+00 1.7971399322E-09 + 8.8358538166E-01 -1.2005160613E+01 -6.1798455244E+00 1.7249103500E-09 + 8.9340842485E-01 -1.2027227140E+01 -6.1862934755E+00 1.6560551179E-09 + 9.0325663951E-01 -1.2049292136E+01 -6.1927081838E+00 1.5904009232E-09 + 9.1313065180E-01 -1.2071355383E+01 -6.1990891576E+00 1.5277836213E-09 + 9.2303107669E-01 -1.2093416661E+01 -6.2054359257E+00 1.4680477564E-09 + 9.3295851660E-01 -1.2115475741E+01 -6.2117480393E+00 1.4110461083E-09 + 9.4291356006E-01 -1.2137532390E+01 -6.2180250722E+00 1.3566392610E-09 + 9.5289678041E-01 -1.2159586374E+01 -6.2242666231E+00 1.3046951926E-09 + 9.6290873448E-01 -1.2181637450E+01 -6.2304723156E+00 1.2550888874E-09 + 9.7294996130E-01 -1.2203685376E+01 -6.2366418002E+00 1.2077019665E-09 + 9.8302098085E-01 -1.2225729905E+01 -6.2427747544E+00 1.1624223375E-09 + 9.9312229284E-01 -1.2247770788E+01 -6.2488708845E+00 1.1191438622E-09 + 1.0032543755E+00 -1.2269807773E+01 -6.2549299258E+00 1.0777660412E-09 + 1.0134176846E+00 -1.2291840609E+01 -6.2609516438E+00 1.0381937148E-09 + 1.0236126521E+00 -1.2313869043E+01 -6.2669358347E+00 1.0003367792E-09 + 1.0246339060E+00 -1.2316071634E+01 -6.2675321829E+00 9.9664210735E-10 + +CP# 11 Coords = -2.38441027460421E+00 -1.63229214229009E+00 -3.37984583537715E+00 + Type = (3,-1) BCP H6 O4 + Rho = 3.1656981986E-01 + GradRho = -1.5265566589E-16 2.8145888398E-16 -1.4528309111E-16 + HessRho_EigVals = -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + HessRho_EigVec1 = -7.5083102260E-02 3.8313816338E-01 9.2063438754E-01 + HessRho_EigVec2 = -7.0273617620E-01 6.3469039885E-01 -3.2144978497E-01 + HessRho_EigVec3 = 7.0747748686E-01 6.7109853626E-01 -2.2159052377E-01 + DelSqRho = -1.9548458469E+00 + Bond Ellipticity = 2.4688225657E-02 + V = -6.2147549280E-01 + G = 6.6382015539E-02 + K = 5.5509347726E-01 + L = 4.8871146172E-01 + Vnuc = 1.0205656344E+01 + Ven = -3.2308027902E+00 + Vrep = 2.6093272974E+00 + DelSqV = 9.6651755119E+00 + DelSqVen = 1.9950484918E+01 + DelSqVrep = -1.0285309406E+01 + DelSqG = 3.7932698798E+00 + DelSqK = -1.3458445392E+01 + Stress_EigVals = -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + Stress_EigVec1 = -6.9449334532E-01 6.0537933596E-01 -3.8883782339E-01 + Stress_EigVec2 = -1.3458852522E-01 4.2158345579E-01 8.9674596107E-01 + Stress_EigVec3 = 7.0679906776E-01 6.7511721160E-01 -2.1130979251E-01 + -DivStress = 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + ESP = 1.5114414915E+00 + ESPe = -8.6942148522E+00 + ESPn = 1.0205656344E+01 + BPL = 1.8864687764E+00 = 3.7941562309E-01 + 1.5070531533E+00 + GBL_I = 1.8862905200E+00 + GBL_II = 1.9302750439E+00 + GBL_III = 1.8863728829E+00 = 3.7940516548E-01 + 1.5069677174E+00 + GBL_IV = 1.9303880804E+00 = 4.2341584191E-01 + 1.5069722385E+00 + 17 sample points along path from BCP to atom H6 + -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 3.1656981986E-01 + -2.3667231344E+00 -1.6155095075E+00 -3.3853692525E+00 3.1680613716E-01 + -2.3490355742E+00 -1.5987156098E+00 -3.3908569725E+00 3.1750721040E-01 + -2.3313475571E+00 -1.5819085469E+00 -3.3963027515E+00 3.1868272081E-01 + -2.3136590696E+00 -1.5650868395E+00 -3.4017015800E+00 3.2037829906E-01 + -2.2959701221E+00 -1.5482494014E+00 -3.4070496238E+00 3.2268087420E-01 + -2.2782807575E+00 -1.5313958980E+00 -3.4123454294E+00 3.2571505474E-01 + -2.2605910447E+00 -1.5145268206E+00 -3.4175902427E+00 3.2962499965E-01 + -2.2429010639E+00 -1.4976433092E+00 -3.4227874957E+00 3.3453753193E-01 + -2.2252108938E+00 -1.4807468513E+00 -3.4279418574E+00 3.4050597176E-01 + -2.2075206039E+00 -1.4638390035E+00 -3.4330583222E+00 3.4744039601E-01 + -2.1898302544E+00 -1.4469212067E+00 -3.4381415889E+00 3.5503801539E-01 + -2.1721398998E+00 -1.4299946976E+00 -3.4431957532E+00 3.6273518028E-01 + -2.1544495977E+00 -1.4130604880E+00 -3.4482242426E+00 3.6970671877E-01 + -2.1367594296E+00 -1.3961193886E+00 -3.4532299454E+00 3.7493419838E-01 + -2.1190696059E+00 -1.3791721144E+00 -3.4582159265E+00 3.7734860362E-01 + -2.1159452445E+00 -1.3761782389E+00 -3.4590952877E+00 3.7740877198E-01 + 62 sample points along path from BCP to atom O4 + -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 3.1656981986E-01 + -2.4020970138E+00 -1.6490648518E+00 -3.3742910725E+00 3.1681524292E-01 + -2.4197833617E+00 -1.6658287646E+00 -3.3687085768E+00 3.1757642207E-01 + -2.4374692996E+00 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4.0536978041E-01 + -2.6850021732E+00 -1.9164831258E+00 -3.2823689152E+00 4.1843889693E-01 + -2.7026748885E+00 -1.9331502225E+00 -3.2764627325E+00 4.3252339388E-01 + -2.7203458571E+00 -1.9498131018E+00 -3.2705394481E+00 4.4762553526E-01 + -2.7380148794E+00 -1.9664719506E+00 -3.2645990458E+00 4.6374042650E-01 + -2.7556817225E+00 -1.9831269539E+00 -3.2586414041E+00 4.8085519567E-01 + -2.7733461127E+00 -1.9997783036E+00 -3.2526663019E+00 4.9894842073E-01 + -2.7910077269E+00 -2.0164262133E+00 -3.2466734348E+00 5.1798993911E-01 + -2.8086661828E+00 -2.0330709402E+00 -3.2406624470E+00 5.3794119195E-01 + -2.8263210264E+00 -2.0497128167E+00 -3.2346329850E+00 5.5875626929E-01 + -2.8439717202E+00 -2.0663522934E+00 -3.2285847792E+00 5.8038383382E-01 + -2.8616176299E+00 -2.0829899971E+00 -3.2225177654E+00 6.0277011261E-01 + -2.8792580132E+00 -2.0996268063E+00 -3.2164322560E+00 6.2586316441E-01 + -2.8968920136E+00 -2.1162639465E+00 -3.2103291774E+00 6.4961866970E-01 + -2.9145186649E+00 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-5.3622046264E+00 1.8082034708E-09 + 6.8430781503E+00 -6.2857969956E+00 -5.3696348524E+00 1.7456373024E-09 + 6.8636155333E+00 -6.2979618748E+00 -5.3770666461E+00 1.6856731975E-09 + 6.8841390128E+00 -6.3101489136E+00 -5.3845005424E+00 1.6281841540E-09 + 6.9046481059E+00 -6.3223585396E+00 -5.3919370790E+00 1.5730498127E-09 + 6.9251423386E+00 -6.3345911592E+00 -5.3993767952E+00 1.5201561119E-09 + 6.9456212476E+00 -6.3468471570E+00 -5.4068202310E+00 1.4693949592E-09 + 6.9660843809E+00 -6.3591268945E+00 -5.4142679256E+00 1.4206639194E-09 + 6.9865312987E+00 -6.3714307092E+00 -5.4217204164E+00 1.3738659191E-09 + 7.0069615749E+00 -6.3837589143E+00 -5.4291782378E+00 1.3289089642E-09 + 7.0273747972E+00 -6.3961117977E+00 -5.4366419197E+00 1.2857058738E-09 + 7.0477705687E+00 -6.4084896216E+00 -5.4441119867E+00 1.2441740256E-09 + 7.0681485082E+00 -6.4208926219E+00 -5.4515889567E+00 1.2042351153E-09 + 7.0885082513E+00 -6.4333210080E+00 -5.4590733400E+00 1.1658149283E-09 + 7.1088494508E+00 -6.4457749626E+00 -5.4665656381E+00 1.1288431223E-09 + 7.1291717774E+00 -6.4582546412E+00 -5.4740663427E+00 1.0932530213E-09 + 7.1494749206E+00 -6.4707601726E+00 -5.4815759346E+00 1.0589814209E-09 + 7.1697585885E+00 -6.4832916584E+00 -5.4890948830E+00 1.0259684023E-09 + 7.1879970128E+00 -6.4945922491E+00 -5.4958703138E+00 9.9728575926E-10 + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 100.95926077 101.90580575 101.99437338 101.55538306 101.55491545 +H6 O1 H2 116.11778632 119.62657634 119.27221036 120.94667452 120.94670678 +H6 O1 H3 105.02751384 102.24349933 101.95882619 105.10291009 105.10295006 +O4 H6 O1 2.68978562 112.45250698 111.97233999 108.03266981 106.77340159 +H6 O4 H5 102.53142365 103.67731467 103.77947151 103.23565414 103.23519547 + + Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.sum b/example_files/example_point_directory/WD0000.pointdir/WD0000.sum new file mode 100644 index 00000000..ceb7afd0 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.sum @@ -0,0 +1,1621 @@ +AIMSum (Version 19.10.12, Professional) +Copyright (c) 1997-2019 by Todd A. Keith +AIMSum is a component of the AIMAll package ( http://aim.tkgristmill.com ) + +TP: 64-bit Linux + +Licensed To: Paul Popelier at University of Manchester, UK + +Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + +For additional references see: http://aim.tkgristmill.com/references.html + +Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn +Sum File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sum + +SumViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sumviz + +Wfn Title: WD_FSv2_small00000 + +Total memory allocated for AIMSum = 0.370 Megabytes + +Atomic units (a.u.) used throughout, except where stated otherwise + +Model: Restricted B3LYP + +Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + +Nuclear Charges and Cartesian Coordinates: +------------------------------------------------------------------------------- +Atom Charge X Y Z +------------------------------------------------------------------------------- +O1 8.0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +H2 1.0 1.8348241400E+00 0.0000000000E+00 0.0000000000E+00 +H3 1.0 -4.1201946000E-01 1.9393356100E+00 0.0000000000E+00 +O4 8.0 -3.4515531500E+00 -2.6378481600E+00 -3.0319543200E+00 +H5 1.0 -3.5774553800E+00 -3.7188186500E+00 -4.6104015200E+00 +H6 1.0 -2.0847943500E+00 -1.3461249200E+00 -3.4671361200E+00 + +Some Atomic Properties: +---------------------- + q(A) = Net Charge of Atom A + L(A) = Lagrangian of Atom A = -(1/4) Times Atomic Integral of the Laplacian of the Electron Density + K(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + K_Scaled(A) = K(A) * E(Mol)/K(Mol) = Approximation to Virial-Based Total Energy of Atom A. + |Mu_Intra(A)| = Magnitude of Intraatomic Dipole Moment of Atom A +-------------------------------------------------------------------------------------------------- +Atom A q(A) L(A) K(A) K_Scaled(A) |Mu_Intra(A)| +-------------------------------------------------------------------------------------------------- +O1 -1.0626792526E+00 -3.9635229428E-05 7.5121441688E+01 -7.5718624848E+01 3.4998099636E-01 +H2 5.6030975247E-01 3.4244662574E-05 3.7749563384E-01 -3.8049656181E-01 1.7499180079E-01 +H3 5.1352670998E-01 1.5124721084E-05 3.7727703423E-01 -3.8027622443E-01 1.6806658017E-01 +O4 -1.0702890874E+00 -2.8933253567E-05 7.5082612692E+01 -7.5679487177E+01 3.0346371581E-01 +H5 5.1686524209E-01 1.7020786549E-05 3.8625367479E-01 -3.8932422542E-01 1.7966773986E-01 +H6 5.4228083386E-01 2.3364690007E-05 3.6960138318E-01 -3.7253955525E-01 1.6737926545E-01 +-------------------------------------------------------------------------------------------------- +Total 1.4198399999E-05 2.1186377219E-05 1.5171468211E+02 -1.5292074859E+02 + +1st Largest |L(A)| = 3.9635229428E-05, atom O1 +2nd Largest |L(A)| = 3.4244662574E-05, atom H2 + +Molecular charge q(Mol) from the wfn file: 0.0000000000E+00 +Molecular energy E(Mol) from the wfn file: -1.5292074575E+02 +Molecular virial ratio (-V(Mol)/T(Mol)) from the wfn file: 2.0079495700E+00 +Note. K_Scaled(A) = (1+V(Mol)/T(Mol))*K(A) = (E(Mol)/T(Mol))*K(A) + Only use K_Scaled(A) data with caution. + +N_AIMInt(SumA) = 19.999986 +N_Analytic(Mol) = 20.000000 + +G_AIMInt(SumA) = 151.714661 +G_Analytic(Mol) = 151.714680 + +K_AIMInt(SumA) = 151.714682 +K_Analytic(Mol) = 151.714680 + +L_AIMInt(SumA) = 0.000021 +L_Analytic(Mol) = 0.000000 + +VenT_AIMInt(SumA) = -432.588726 +VenT_Analytic(Mol) = -432.588827 + +Some Information About the Atomic Calculations: +---------------------------------------------- + Time(sec) = "Elapsed User Time", in Seconds, for Atom A by AIMInt and, if used, by TWOe + NProc = Number of Processors Used for AIMInt Job + BIM = Basin Integration Method + OAQ = Angular Quadrature Outside of Beta Sphere + ORQ = Multiple of Default for Radial Quadrature Outside of Beta Sphere + IAQ = Multiple of Default for Angular Quadrature Inside of Beta Sphere + IRQ = Multiple of Default for Radial Quadrature Inside of Beta Sphere + MIR = Maximum Integration Radius +------------------------------------------------------------------------------------------------------ +Atom A Time(sec) NProc BIM OAQ ORQ IAQ IRQ MIR +------------------------------------------------------------------------------------------------------ +O1 197 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +H2 51 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +H3 52 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +O4 205 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +H5 45 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +H6 117 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +------------------------------------------------------------------------------------------------------ +Total 667 +Note: Total wall clock time is less than total of atomic times if more than one atom + was calculated at a time + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.83106480172134E-06 6.17318541519390E-06 -2.37941892024379E-07 + Type = (3,-3) NACP O1 + Rho = 2.9776892279E+02 Rho at Nucleus = 2.9776888862E+02 + GradRho = -9.8046570862E-15 -2.3092638912E-14 1.1102230246E-15 + HessRho_EigVals = -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + HessRho_EigVec1 = -7.0202611254E-01 7.1214769258E-01 -2.2363503519E-03 + HessRho_EigVec2 = 7.1212528462E-01 7.0202389233E-01 6.3272110575E-03 + HessRho_EigVec3 = -6.0758801337E-03 -2.8493057511E-03 9.9997748232E-01 + DelSqRho = -3.3340394627E+06 + Bond Ellipticity = NA + V = -8.3364197085E+05 + G = 6.6052593980E+01 + K = 8.3357591826E+05 + L = 8.3350986566E+05 + Vnuc = 1.0200923270E+06 + Ven = -3.0375179335E+08 + Vrep = 3.0291815138E+08 + DelSqV = 9.3214531685E+10 + DelSqVen = 3.4010280765E+12 + DelSqVrep = -3.3078135449E+12 + DelSqG = 3.1113841803E+09 + DelSqK = -9.6325915865E+10 + Stress_EigVals = -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + Stress_EigVec1 = -3.0651869346E-03 5.8877716151E-04 9.9999512897E-01 + Stress_EigVec2 = 7.4948728731E-01 6.6201598728E-01 1.9075480386E-03 + Stress_EigVec3 = -6.6201163946E-01 7.4948948353E-01 -2.4704837523E-03 + -DivStress = -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + ESP = -2.2321451825E+01 ESP at Nucleus = -2.2321452143E+01 + ESPe = -2.5260023198E+01 ESPe at Nucleus = -2.5260022880E+01 + ESPn = 2.9385713735E+00 ESPn at Nucleus = 2.9385707370E+00 + +CP# 2 Coords = 1.78694949883960E+00 1.36811138810035E-03 -8.19053322982093E-05 + Type = (3,-3) NACP H2 + Rho = 4.1919680020E-01 Rho at Nucleus = 4.1080604056E-01 + GradRho = -1.0608998353E-12 2.5213772042E-14 -1.6759597182E-15 + HessRho_EigVals = -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + HessRho_EigVec1 = 1.6573568930E-02 9.9985043441E-01 -4.9422291773E-03 + HessRho_EigVec2 = -9.5113225733E-04 4.9586714832E-03 9.9998725338E-01 + HessRho_EigVec3 = 9.9986219659E-01 -1.6568656959E-02 1.0331728843E-03 + DelSqRho = -2.3128641871E+01 + Bond Ellipticity = NA + V = -5.8460218760E+00 + G = 3.1930704090E-02 + K = 5.8140911719E+00 + L = 5.7821604679E+00 + Vnuc = 2.7220353589E+01 + Ven = -1.1410685125E+01 + Vrep = 5.5646632490E+00 + DelSqV = 1.4236238486E+03 + DelSqVen = 6.2956980979E+02 + DelSqVrep = 7.9405403877E+02 + DelSqG = 1.0844192784E+02 + DelSqK = -1.5320657764E+03 + Stress_EigVals = -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + Stress_EigVec1 = -1.0986955119E-03 -7.4711431710E-03 9.9997148704E-01 + Stress_EigVec2 = 2.4985681289E-02 9.9965970296E-01 7.4962661598E-03 + Stress_EigVec3 = 9.9968720538E-01 -2.4993204987E-02 9.1165002698E-04 + -DivStress = 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + ESP = -9.8948259077E-01 ESP at Nucleus = -9.9214869099E-01 + ESPe = -7.3305054347E+00 ESPe at Nucleus = -7.2035839459E+00 + ESPn = 6.3410228439E+00 ESPn at Nucleus = 6.2114352549E+00 + +CP# 3 Coords = -4.02053775082183E-01 1.89977937074723E+00 -9.25652530184300E-05 + Type = (3,-3) NACP H3 + Rho = 3.6426684099E-01 Rho at Nucleus = 3.5874231310E-01 + GradRho = 2.8298674168E-13 -1.1467773346E-12 -2.3440450969E-15 + HessRho_EigVals = -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + HessRho_EigVec1 = 9.7311742668E-01 2.2873790253E-01 -2.6859743748E-02 + HessRho_EigVec2 = 2.6388942326E-02 5.1172036506E-03 9.9963865369E-01 + HessRho_EigVec3 = -2.2879269571E-01 9.7347459452E-01 1.0565112693E-03 + DelSqRho = -2.0823663135E+01 + Bond Ellipticity = NA + V = -5.2477376141E+00 + G = 2.0910915177E-02 + K = 5.2268266990E+00 + L = 5.2059157838E+00 + Vnuc = 3.0579118175E+01 + Ven = -1.1138958778E+01 + Vrep = 5.8912211639E+00 + DelSqV = 1.3125071005E+03 + DelSqVen = 6.3676925585E+02 + DelSqVrep = 6.7573784467E+02 + DelSqG = 1.0050735377E+02 + DelSqK = -1.4130144543E+03 + Stress_EigVals = -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + Stress_EigVec1 = -1.4117322466E-02 -4.5756463715E-03 9.9988987627E-01 + Stress_EigVec2 = 9.7108283737E-01 2.3828355534E-01 1.4801020785E-02 + Stress_EigVec3 = -2.3832503891E-01 9.7118484889E-01 1.0794058721E-03 + -DivStress = -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + ESP = -9.7626984993E-01 ESP at Nucleus = -9.7541162228E-01 + ESPe = -7.0410148306E+00 ESPe at Nucleus = -6.9454817500E+00 + ESPn = 6.0647449807E+00 ESPn at Nucleus = 5.9700701277E+00 + +CP# 4 Coords = -3.45154948273952E+00 -2.63784759178995E+00 -3.03196101280436E+00 + Type = (3,-3) NACP O4 + Rho = 2.9772712230E+02 Rho at Nucleus = 2.9772708976E+02 + GradRho = -7.4791034477E-11 3.2756068691E-11 -1.9964879749E-10 + HessRho_EigVals = -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + HessRho_EigVec1 = 4.6542700672E-01 7.8970697622E-01 3.9967560986E-01 + HessRho_EigVec2 = -5.2964229860E-01 -1.1329018390E-01 8.4062141882E-01 + HessRho_EigVec3 = 7.0912392214E-01 -6.0293301945E-01 3.6553390692E-01 + DelSqRho = -3.3334280102E+06 + Bond Ellipticity = NA + V = -8.3348886975E+05 + G = 6.5933603348E+01 + K = 8.3342293614E+05 + L = 8.3335700254E+05 + Vnuc = 1.0453723707E+06 + Ven = -3.1123570766E+08 + Vrep = 3.1040221879E+08 + DelSqV = 9.3197271548E+10 + DelSqVen = 3.4846735432E+12 + DelSqVrep = -3.3914762716E+12 + DelSqG = 3.1106783931E+09 + DelSqK = -9.6307949941E+10 + Stress_EigVals = -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + Stress_EigVec1 = 7.1115041378E-01 -6.0247616332E-01 3.6233625489E-01 + Stress_EigVec2 = -5.3897292700E-01 -1.3628406779E-01 8.3122490147E-01 + Stress_EigVec3 = -4.5141253078E-01 -7.8641536448E-01 -4.2163681239E-01 + -DivStress = -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + ESP = -2.2351383013E+01 ESP at Nucleus = -2.2351383307E+01 + ESPe = -2.5211093671E+01 ESPe at Nucleus = -2.5211091770E+01 + ESPn = 2.8597106583E+00 ESPn at Nucleus = 2.8597084626E+00 + +CP# 5 Coords = -3.57369724580578E+00 -3.69361256000922E+00 -4.57550538481864E+00 + Type = (3,-3) NACP H5 + Rho = 3.8886986468E-01 Rho at Nucleus = 3.8235504885E-01 + GradRho = 6.2493413222E-15 3.5594357323E-14 4.9296938059E-14 + HessRho_EigVals = -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + HessRho_EigVec1 = 7.0091978902E-01 5.4927385422E-01 -4.5498316719E-01 + HessRho_EigVec2 = -7.0900189465E-01 6.0601708268E-01 -3.6063778072E-01 + HessRho_EigVec3 = 7.7638667861E-02 5.7536208475E-01 8.1420556906E-01 + DelSqRho = -2.1947037607E+01 + Bond Ellipticity = NA + V = -5.5377460934E+00 + G = 2.5493345848E-02 + K = 5.5122527475E+00 + L = 5.4867594017E+00 + Vnuc = 2.9159184886E+01 + Ven = -1.1339128281E+01 + Vrep = 5.8013821872E+00 + DelSqV = 1.3727117576E+03 + DelSqVen = 6.3995772727E+02 + DelSqVrep = 7.3275403035E+02 + DelSqG = 1.0481904556E+02 + DelSqK = -1.4775308032E+03 + Stress_EigVals = -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + Stress_EigVec1 = 7.0299920037E-01 -6.1039466514E-01 3.6498010501E-01 + Stress_EigVec2 = 7.0623460037E-01 5.3867917126E-01 -4.5940988200E-01 + Stress_EigVec3 = 8.3814160591E-02 5.8072635830E-01 8.0977285906E-01 + -DivStress = -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + ESP = -1.0140453762E+00 ESP at Nucleus = -1.0143109077E+00 + ESPe = -7.0311004614E+00 ESPe at Nucleus = -6.9237134439E+00 + ESPn = 6.0170550852E+00 ESPn at Nucleus = 5.9094025362E+00 + +CP# 6 Coords = -2.11594524428032E+00 -1.37617823864509E+00 -3.45909528774746E+00 + Type = (3,-3) NACP H6 + Rho = 3.7740877198E-01 Rho at Nucleus = 3.7087032484E-01 + GradRho = -1.5197861459E-09 -1.4630867316E-09 4.0289252967E-10 + HessRho_EigVals = -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + HessRho_EigVec1 = -5.0088822177E-02 3.2985919193E-01 9.4270038898E-01 + HessRho_EigVec2 = -7.0493105398E-01 6.5696643828E-01 -2.6733370179E-01 + HessRho_EigVec3 = 7.0750499577E-01 6.7792920904E-01 -1.9962131273E-01 + DelSqRho = -2.1236836485E+01 + Bond Ellipticity = NA + V = -5.3585952314E+00 + G = 2.4693055034E-02 + K = 5.3339021764E+00 + L = 5.3092091213E+00 + Vnuc = 2.9538651809E+01 + Ven = -1.1148146305E+01 + Vrep = 5.7895510739E+00 + DelSqV = 1.3251634892E+03 + DelSqVen = 6.2730752068E+02 + DelSqVrep = 6.9785596856E+02 + DelSqG = 1.0116363399E+02 + DelSqK = -1.4263271232E+03 + Stress_EigVals = -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + Stress_EigVec1 = -6.8563873943E-01 5.9109716995E-01 -4.2485721680E-01 + Stress_EigVec2 = -1.7545392754E-01 4.3224373791E-01 8.8452318814E-01 + Stress_EigVec3 = 7.0648102473E-01 6.8100623104E-01 -1.9265273156E-01 + -DivStress = 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + ESP = -1.0133453403E+00 ESP at Nucleus = -1.0133719432E+00 + ESPe = -7.8378326694E+00 ESPe at Nucleus = -7.7471305635E+00 + ESPn = 6.8244873291E+00 ESPn at Nucleus = 6.7337586203E+00 + +CP# 7 Coords = 1.45981863820774E+00 4.94078042779142E-03 -3.45698226804738E-04 + Type = (3,-1) BCP H2 O1 + Rho = 3.6302584371E-01 + GradRho = -5.4379515214E-16 1.8323016715E-17 1.4961989980E-17 + HessRho_EigVals = -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + HessRho_EigVec1 = 2.5710587397E-03 9.9999537324E-01 -1.6257815109E-03 + HessRho_EigVec2 = -2.6763502048E-04 1.6264749329E-03 9.9999864147E-01 + HessRho_EigVec3 = 9.9999665901E-01 -2.5706201308E-03 2.7181554479E-04 + DelSqRho = -2.5440730989E+00 + Bond Ellipticity = 2.2041955535E-02 + V = -7.9003174077E-01 + G = 7.7006733025E-02 + K = 7.1302500774E-01 + L = 6.3601827472E-01 + Vnuc = 1.0101412441E+01 + Ven = -3.6670737740E+00 + Vrep = 2.8770420332E+00 + DelSqV = 1.5210139136E+01 + DelSqVen = 2.5698731652E+01 + DelSqVrep = -1.0488592516E+01 + DelSqG = 5.3277732211E+00 + DelSqK = -2.0537912357E+01 + Stress_EigVals = -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + Stress_EigVec1 = -5.0657324892E-04 -4.0762894734E-03 9.9999156359E-01 + Stress_EigVec2 = 1.2047223992E-02 9.9991909717E-01 4.0820969297E-03 + Stress_EigVec3 = 9.9992730125E-01 -1.2049190238E-02 4.5742429336E-04 + -DivStress = 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + ESP = 1.8432459551E+00 + ESPe = -8.2581664859E+00 + ESPn = 1.0101412441E+01 + BPL = 1.7870149623E+00 = 3.2715356381E-01 + 1.4598613985E+00 + GBL_I = 1.7869451887E+00 + GBL_II = 1.8348241400E+00 + GBL_III = 1.7869726636E+00 = 3.2715047540E-01 + 1.4598221882E+00 + GBL_IV = 1.8348652478E+00 = 3.7503820764E-01 + 1.4598270402E+00 + +CP# 8 Coords = -3.09106300456900E-01 1.48623716250898E+00 -3.41469174733991E-04 + Type = (3,-1) BCP H3 O1 + Rho = 2.9585367992E-01 + GradRho = -4.5102810375E-17 2.2551405188E-17 1.2143064332E-17 + HessRho_EigVals = -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + HessRho_EigVec1 = 9.7812567204E-01 2.0780509739E-01 -9.3386935236E-03 + HessRho_EigVec2 = 9.0972734085E-03 2.1174142603E-03 9.9995637714E-01 + HessRho_EigVec3 = -2.0781580621E-01 9.7816796004E-01 -1.8063745975E-04 + DelSqRho = -1.5833399861E+00 + Bond Ellipticity = 2.4949590001E-02 + V = -5.2369893793E-01 + G = 6.3931970696E-02 + K = 4.5976696723E-01 + L = 3.9583499653E-01 + Vnuc = 9.4752604254E+00 + Ven = -2.8032906650E+00 + Vrep = 2.2795917271E+00 + DelSqV = 3.1853751837E+00 + DelSqVen = 1.5002558710E+01 + DelSqVrep = -1.1817183527E+01 + DelSqG = 3.1903740932E+00 + DelSqK = -6.3757492769E+00 + Stress_EigVals = -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + Stress_EigVec1 = -9.7006493300E-03 -2.2609337550E-03 9.9995039156E-01 + Stress_EigVec2 = 9.7549262562E-01 2.1980657021E-01 9.9603740980E-03 + Stress_EigVec3 = -2.1981818569E-01 9.7554085505E-01 7.3257747012E-05 + -DivStress = -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + ESP = 1.3525524319E+00 + ESPe = -8.1227079935E+00 + ESPn = 9.4752604254E+00 + BPL = 1.9420058379E+00 = 4.2386968280E-01 + 1.5181361551E+00 + GBL_I = 1.9418520370E+00 + GBL_II = 1.9826201461E+00 + GBL_III = 1.9418946931E+00 = 4.2385900130E-01 + 1.5180356918E+00 + GBL_IV = 1.9826797927E+00 = 4.6463904068E-01 + 1.5180407520E+00 + +CP# 9 Coords = -1.33293579891882E+00 -9.68952112114532E-01 -2.00782008687902E+00 + Type = (3,-1) BCP O1 H6 + Rho = 1.3899231270E-02 + GradRho = -2.0816681712E-17 -1.2143064332E-17 -1.5612511284E-17 + HessRho_EigVals = -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + HessRho_EigVec1 = -7.2574215521E-01 6.5781817636E-01 2.0142882366E-01 + HessRho_EigVec2 = 4.0186043955E-01 6.4299374728E-01 -6.5197180007E-01 + HessRho_EigVec3 = 5.5839637469E-01 3.9221714371E-01 7.3099876943E-01 + DelSqRho = 5.8682773115E-02 + Bond Ellipticity = 4.4160747097E-01 + V = -8.7706534134E-03 + G = 1.1720673346E-02 + K = -2.9500199328E-03 + L = -1.4670693279E-02 + Vnuc = 7.2058283645E+00 + Ven = -1.0015547493E-01 + Vrep = 9.1384821515E-02 + DelSqV = -6.4466659104E-02 + DelSqVen = -4.2285799102E-01 + DelSqVrep = 3.5839133192E-01 + DelSqG = 7.2758987382E-02 + DelSqK = -8.2923282775E-03 + Stress_EigVals = -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + Stress_EigVec1 = -6.4185497006E-01 7.6072283160E-01 9.6555532719E-02 + Stress_EigVec2 = 5.6321966119E-01 5.5312861569E-01 -6.1386671824E-01 + Stress_EigVec3 = 5.2039005627E-01 3.3963142963E-01 7.8348240653E-01 + -DivStress = -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + ESP = 2.6387602896E-02 + ESPe = -7.1794407616E+00 + ESPn = 7.2058283645E+00 + BPL = 4.4669620391E+00 = 2.5998072572E+00 + 1.8671547819E+00 + GBL_I = 4.2821100898E+00 + GBL_II = 4.2637369357E+00 + GBL_III = 4.2960584385E+00 = 2.5974894470E+00 + 1.6985689914E+00 + GBL_IV = 4.2818701649E+00 = 2.5974848490E+00 + 1.6843853159E+00 + +CP# 10 Coords = -3.54563244590589E+00 -3.47242571764331E+00 -4.25853502312544E+00 + Type = (3,-1) BCP O4 H5 + Rho = 3.2404573413E-01 + GradRho = -3.6030206596E-15 1.8223270115E-15 3.4794216119E-15 + HessRho_EigVals = -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + HessRho_EigVec1 = 7.0282155357E-01 5.5912827664E-01 -4.3979248981E-01 + HessRho_EigVec2 = -7.0833635124E-01 6.0705881252E-01 -3.6019329761E-01 + HessRho_EigVec3 = 6.5585648868E-02 5.6467262054E-01 8.2270490109E-01 + DelSqRho = -1.9469712633E+00 + Bond Ellipticity = 2.5167943335E-02 + V = -6.2903020670E-01 + G = 7.1143695441E-02 + K = 5.5788651125E-01 + L = 4.8674281581E-01 + Vnuc = 9.5592919657E+00 + Ven = -3.0976477828E+00 + Vrep = 2.4686175761E+00 + DelSqV = 8.5535492072E+00 + DelSqVen = 1.8611666754E+01 + DelSqVrep = -1.0058117547E+01 + DelSqG = 3.8645024043E+00 + DelSqK = -1.2418051611E+01 + Stress_EigVals = -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + Stress_EigVec1 = 7.0622945296E-01 -6.0837432521E-01 3.6210584115E-01 + Stress_EigVec2 = 7.0418949596E-01 5.5074014936E-01 -4.4810985445E-01 + Stress_EigVec3 = 7.3192305281E-02 5.7145950714E-01 8.1735972383E-01 + -DivStress = -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + ESP = 1.4861353316E+00 + ESPe = -8.0731566341E+00 + ESPn = 9.5592919657E+00 + BPL = 1.8741575623E+00 = 1.4866183058E+00 + 3.8753925651E-01 + GBL_I = 1.8740568221E+00 + GBL_II = 1.9172491061E+00 + GBL_III = 1.8740909908E+00 = 1.4865584600E+00 + 3.8753253079E-01 + GBL_IV = 1.9172979293E+00 = 1.4865634312E+00 + 4.3073449812E-01 + +CP# 11 Coords = -2.38441027460421E+00 -1.63229214229009E+00 -3.37984583537715E+00 + Type = (3,-1) BCP H6 O4 + Rho = 3.1656981986E-01 + GradRho = -1.5265566589E-16 2.8145888398E-16 -1.4528309111E-16 + HessRho_EigVals = -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + HessRho_EigVec1 = -7.5083102260E-02 3.8313816338E-01 9.2063438754E-01 + HessRho_EigVec2 = -7.0273617620E-01 6.3469039885E-01 -3.2144978497E-01 + HessRho_EigVec3 = 7.0747748686E-01 6.7109853626E-01 -2.2159052377E-01 + DelSqRho = -1.9548458469E+00 + Bond Ellipticity = 2.4688225657E-02 + V = -6.2147549280E-01 + G = 6.6382015539E-02 + K = 5.5509347726E-01 + L = 4.8871146172E-01 + Vnuc = 1.0205656344E+01 + Ven = -3.2308027902E+00 + Vrep = 2.6093272974E+00 + DelSqV = 9.6651755119E+00 + DelSqVen = 1.9950484918E+01 + DelSqVrep = -1.0285309406E+01 + DelSqG = 3.7932698798E+00 + DelSqK = -1.3458445392E+01 + Stress_EigVals = -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + Stress_EigVec1 = -6.9449334532E-01 6.0537933596E-01 -3.8883782339E-01 + Stress_EigVec2 = -1.3458852522E-01 4.2158345579E-01 8.9674596107E-01 + Stress_EigVec3 = 7.0679906776E-01 6.7511721160E-01 -2.1130979251E-01 + -DivStress = 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + ESP = 1.5114414915E+00 + ESPe = -8.6942148522E+00 + ESPn = 1.0205656344E+01 + BPL = 1.8864687764E+00 = 3.7941562309E-01 + 1.5070531533E+00 + GBL_I = 1.8862905200E+00 + GBL_II = 1.9302750439E+00 + GBL_III = 1.8863728829E+00 = 3.7940516548E-01 + 1.5069677174E+00 + GBL_IV = 1.9303880804E+00 = 4.2341584191E-01 + 1.5069722385E+00 + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 100.95926077 101.90580575 101.99437338 101.55538306 101.55491545 +H6 O1 H2 116.11778632 119.62657634 119.27221036 120.94667452 120.94670678 +H6 O1 H3 105.02751384 102.24349933 101.95882619 105.10291009 105.10295006 +O4 H6 O1 2.68978562 112.45250698 111.97233999 108.03266981 106.77340159 +H6 O4 H5 102.53142365 103.67731467 103.77947151 103.23565414 103.23519547 + +Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) + +Virial-Based Atomic Energy Components: +------------------------------------- + Ee(A) = E(A) - W(A) = -T(A) + = Contribution of Atom A to Electronic Energy of Molecule. + Not additive to give molecular Ee unless molecular electronic virial theorem is satisfied. + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Ven(A) = Ven(A,Mol) = VenT(A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + VenO(A) = Ven(A,A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A) - W(A) = Contribution of Atom A to the Nuclear Repulsion Energy of Molecule Minus + the Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule. + Calculation of Vnn(A) - W(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A Ee(A) T(A) Ven(A) VenO(A) Vee(A) Vnn(A) - W(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5121441688E+01 7.5121441688E+01 -2.1012288319E+02 -1.8380855838E+02 4.3742586603E+01 1.6137413208E+01 +H2 -3.7749563384E-01 3.7749563384E-01 -3.0579600261E+00 -7.2309604344E-01 1.1599674697E+00 1.1430012887E+00 +H3 -3.7727703423E-01 3.7727703423E-01 -3.2964554426E+00 -7.4458760622E-01 1.2711464702E+00 1.2707549039E+00 +O4 -7.5082612692E+01 7.5082612692E+01 -2.0939811821E+02 -1.8373517962E+02 4.3552625649E+01 1.5680267176E+01 +H5 -3.8625367479E-01 3.8625367479E-01 -3.2218833037E+00 -7.5394405850E-01 1.2339654294E+00 1.2154105246E+00 +H6 -3.6960138318E-01 3.6960138318E-01 -3.4914254844E+00 -7.2196315243E-01 1.3876122245E+00 1.3646104936E+00 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5171468211E+02 1.5171468211E+02 -4.3258872566E+02 -3.7048732886E+02 9.2347903846E+01 3.6811457595E+01 + +More Virial-Based Atomic Energy Components: +------------------------------------------ + E(A) = Ee(A) + W(A) + = T(A) + Ven(A) + Vee(A) + Vnn(A) = Contribution of Atom A to Total Energy E of Molecule + Not additive to give molecular E unless molecular virial theorem is satisfied. + Ee(A) = E(A) - W(A) = Contribution of Atom A to Electronic Energy of Molecule + Not additive to give molecular Ee unless molecular virial theorem is satisfied. + W(A) = Contribution of Atom A to Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule + Vnn(A) = Contribution of Atom A to Nuclear Repulsion Energy of Molecule + Calculation of Vnn(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E(A) Ee(A) W(A) Vnn(A) VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5121441688E+01 5.2686326281E+01 -8.9437396781E+00 +H2 -3.7749563384E-01 1.3254665725E+00 -1.6549910282E-01 +H3 -3.7727703423E-01 1.4461531491E+00 -1.7500667894E-01 +O4 -7.5082612692E+01 5.2488030044E+01 -8.9354043956E+00 +H5 -3.8625367479E-01 1.4108193945E+00 -1.7685396505E-01 +H6 -3.6960138318E-01 1.5546260984E+00 -1.6701387385E-01 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5171468211E+02 1.1091142154E+02 -1.8563517694E+01 + +Intraatomic and Interatomic Two-Electron Interaction Energy Contributions: +------------------------------------------------------------------------- + Vee(A,A) = Two-electron Interaction Energy of Atom A With Itself + VeeC(A,A) = Coulomb Part of Vee(A,A) + VeeX(A,A) = Exchange-Correlation Part of Vee(A,A) + Vee(A,A')/2 = Half of Two-electron Interaction Energy Between Atom A and Other Atoms of Molecule + = Vee(A) - Vee(A,A) + VeeC(A,A')/2 = Coulomb Part of Vee(A,A')/2 + VeeX(A,A')/2 = Exchange-Correlation Part of Vee(A,A')/2 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A Vee(A,A) VeeC(A,A) VeeX(A,A) Vee(A,A')/2 VeeC(A,A')/2 VeeX(A,A')/2 +-------------------------------------------------------------------------------------------------------------------- +O1 3.3687858068E+01 4.2412258439E+01 -8.7244003711E+00 1.0054728535E+01 1.0274067842E+01 -2.1933930697E-01 +H2 4.2837975938E-02 1.0337892792E-01 -6.0540951981E-02 1.1171294938E+00 1.2220876446E+00 -1.0495815084E-01 +H3 4.8953382982E-02 1.1795266531E-01 -6.8999282325E-02 1.2221930872E+00 1.3282004838E+00 -1.0600739662E-01 +O4 3.3643510888E+01 4.2364585993E+01 -8.7210751054E+00 9.9091147611E+00 1.0123444051E+01 -2.1432929029E-01 +H5 4.9768578651E-02 1.1829484760E-01 -6.8526268947E-02 1.1841968508E+00 1.2925245469E+00 -1.0832769611E-01 +H6 4.5516585443E-02 1.0796728548E-01 -6.2450700032E-02 1.3420956391E+00 1.4466588129E+00 -1.0456317382E-01 +-------------------------------------------------------------------------------------------------------------------- +Total 6.7518445479E+01 8.5224438158E+01 -1.7705992680E+01 2.4829458367E+01 2.5686983381E+01 -8.5752501465E-01 + +Virial-Based Intraatomic and Interatomic Energy Contributions: +------------------------------------------------------------- + E_Intra(A) = T(A) + Ven(A,A) + Vee(A,A) + = Intraatomic Contribution to E(A) + E_Inter(A) = Ven(A,A') + Vee(A,A')/2 + Vnn(A) + = Interatomic Contribution to E(A) = E(A) - E_Intra(A) + Ee_Intra(A) = T(A) + Ven(A,A) + Vee(A,A) + = Intraatomic Contribution to Ee(A) + Ee_Inter(A) = Ven(A,A') + Vee(A,A')/2 + Vnn(A) - W(A) + = Interatomic Contribution to Ee(A) = Ee(A) - Ee_Intra(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A E_Intra(A) E_Inter(A) Ee_Intra(A) Ee_Inter(A) +-------------------------------------------------------------------------------- +O1 -7.4999258624E+01 -7.4999258624E+01 -1.2218306400E-01 +H2 -3.0276243366E-01 -3.0276243366E-01 -7.4733200178E-02 +H3 -3.1835718901E-01 -3.1835718901E-01 -5.8919845222E-02 +O4 -7.5009056040E+01 -7.5009056040E+01 -7.3556652000E-02 +H5 -3.1792180506E-01 -3.1792180506E-01 -6.8331869731E-02 +H6 -3.0684518381E-01 -3.0684518381E-01 -6.2756199373E-02 +-------------------------------------------------------------------------------- +Total -1.5125420128E+02 -1.5125420128E+02 -4.6048083050E-01 + +IQA Atomic Energy Components: +---------------------------- + E_IQA(A) = Contribution of Atom A to Total Energy E of Molecule, Using IQA Additive Atomic Energy Definition + = T(A) + Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A) + Vnn(A,Mol)/2 + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,Mol)/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Molecule + Ven(A,Mol)/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA(A) T(A) Vne(A,Mol)/2 Ven(A,Mol)/2 Vee(A) Vnn(A,Mol)/2 VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------------------------------------------- +O1 -7.5483221875E+01 7.5121441688E+01 -1.0104009152E+02 -1.0506144159E+02 4.3742586603E+01 1.1754282948E+01 5.2686326281E+01 -8.9437396781E+00 +H2 -4.8759125501E-01 3.7749563384E-01 -3.6017919730E+00 -1.5289800131E+00 1.1599674697E+00 3.1057176275E+00 1.3254665725E+00 -1.6549910282E-01 +H3 -4.8751002801E-01 3.7727703423E-01 -3.4727408750E+00 -1.6482277213E+00 1.2711464702E+00 2.9850350639E+00 1.4461531491E+00 -1.7500667894E-01 +O4 -7.5469353993E+01 7.5082612692E+01 -1.0084436708E+02 -1.0469905910E+02 4.3552625649E+01 1.1438833850E+01 5.2488030044E+01 -8.9354043956E+00 +H5 -4.9787800143E-01 3.8625367479E-01 -3.4618567219E+00 -1.6109416518E+00 1.2339654294E+00 2.9547012681E+00 1.4108193945E+00 -1.7685396505E-01 +H6 -4.9518510614E-01 3.6960138318E-01 -3.8735652818E+00 -1.7457127422E+00 1.3876122245E+00 3.3668793101E+00 1.5546260984E+00 -1.6701387385E-01 +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Total -1.5292074026E+02 1.5171468211E+02 -2.1629441345E+02 -2.1629436282E+02 9.2347903846E+01 3.5605450068E+01 1.1091142154E+02 -1.8563517694E+01 + +More IQA Atomic Energy Components: +--------------------------------- + Vneen(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + V_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A,A) + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA(A) + VX_IQA(A) = Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) + VC_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + VeeC(A,A) + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VeeX(A) + VX_IQA(A) = VeeX(A,A) + VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VC_IQA(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A) V_IQA(A) VC_IQA(A) VX_IQA(A) +-------------------------------------------------------------------------------- +O1 -2.0610153311E+02 -1.5060466356E+02 -1.4166092388E+02 -8.9437396781E+00 +H2 -5.1307719861E+00 -8.6508688885E-01 -6.9958778603E-01 -1.6549910282E-01 +H3 -5.1209685963E+00 -8.6478706224E-01 -6.8978038330E-01 -1.7500667894E-01 +O4 -2.0554342618E+02 -1.5055196668E+02 -1.4161656229E+02 -8.9354043956E+00 +H5 -5.0727983737E+00 -8.8413167622E-01 -7.0727771117E-01 -1.7685396505E-01 +H6 -5.6192780240E+00 -8.6478648932E-01 -6.9777261547E-01 -1.6701387385E-01 +-------------------------------------------------------------------------------- +Total -4.3258877627E+02 -3.0463542236E+02 -2.8607190467E+02 -1.8563517694E+01 + +IQA Intraatomic ("Self") Energy Components: +------------------------------------------ + E_IQA_Intra(A) = T(A) + Vne(A,A) + Vee(A,A) + = Intraatomic ("Self") Contribution to E_IQA(A) + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,A) = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A,A) = Two-electron Interaction Energy of Atom A With Itself + VeeC(A,A) = Coulomb Part of Vee(A,A) + VeeX(A,A) = Exchange-Correlation Part of Vee(A,A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Intra(A) T(A) Vne(A,A) Vee(A,A) VeeC(A,A) VeeX(A,A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.4999258628E+01 7.5121441688E+01 -1.8380855838E+02 3.3687858068E+01 4.2412258439E+01 -8.7244003711E+00 +H2 -3.0276243366E-01 3.7749563384E-01 -7.2309604344E-01 4.2837975938E-02 1.0337892792E-01 -6.0540951981E-02 +H3 -3.1835718900E-01 3.7727703423E-01 -7.4458760622E-01 4.8953382982E-02 1.1795266531E-01 -6.8999282325E-02 +O4 -7.5009056045E+01 7.5082612692E+01 -1.8373517962E+02 3.3643510888E+01 4.2364585993E+01 -8.7210751054E+00 +H5 -3.1792180506E-01 3.8625367479E-01 -7.5394405850E-01 4.9768578651E-02 1.1829484760E-01 -6.8526268947E-02 +H6 -3.0684518381E-01 3.6960138318E-01 -7.2196315243E-01 4.5516585443E-02 1.0796728548E-01 -6.2450700032E-02 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5125420128E+02 1.5171468211E+02 -3.7048732886E+02 6.7518445479E+01 8.5224438158E+01 -1.7705992680E+01 + +More IQA Intraatomic ("Self") Energy Components: +----------------------------------------------- + V_IQA_Intra(A) = Vne(A,A) + Vee(A,A) + = VC_IQA_Intra(A) + VX_IQA_Intra(A) + = Potential Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) + VC_IQA_Intra(A) = Vne(A,A) + VeeC(A,A) + = Coulomb Potential Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) - VeeX(A,A) + VX_IQA_Intra(A) = VeeX(A,A) + = Exchange-Correlation Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) - VC_IQA_Intra(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------- +Atom A V_IQA_Intra(A) VC_IQA_Intra(A) VX_IQA_Intra(A) +-------------------------------------------------------------- +O1 -1.5012070032E+02 -1.4139629994E+02 -8.7244003711E+00 +H2 -6.8025806750E-01 -6.1971711552E-01 -6.0540951981E-02 +H3 -6.9563422323E-01 -6.2663494090E-01 -6.8999282325E-02 +O4 -1.5009166874E+02 -1.4137059363E+02 -8.7210751054E+00 +H5 -7.0417547985E-01 -6.3564921090E-01 -6.8526268947E-02 +H6 -6.7644656699E-01 -6.1399586696E-01 -6.2450700032E-02 +-------------------------------------------------------------- +Total -3.0296888339E+02 -2.8526289071E+02 -1.7705992680E+01 + +IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------- + E_IQA_Inter(A) = E_IQA_Inter(A,A')/2 + = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A) + = Interatomic ("Interaction") Contribution to E_IQA(A) = E_IQA(A) - E_IQA_Intra(A) + Vne(A,A')/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Other Atoms in Molecule + = (1/2)[Vne(A,Mol) - Vne(A,A)] + Ven(A,A')/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Other Atoms in Molecule + = (1/2)[Ven(A,Mol) - Ven(A,A)] + Vee(A,A')/2 = Half of Two-electron Interaction Energy Between Atom A and Other Atoms of Molecule + = Vee(A) - Vee(A,A) + Vnn(A) = Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A,A')/2 = Coulomb Part of Vee(A,A')/2 + VeeX(A,A')/2 = Exchange-Correlation Part of Vee(A,A')/2 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Inter(A) Vne(A,A')/2 Ven(A,A')/2 Vee(A,A')/2 Vnn(A) VeeC(A,A')/2 VeeX(A,A')/2 +-------------------------------------------------------------------------------------------------------------------------------------- +O1 -4.8396324709E-01 -9.1358123284E+00 -1.3157162402E+01 1.0054728535E+01 1.1754282948E+01 1.0274067842E+01 -2.1933930697E-01 +H2 -1.8482882134E-01 -3.2402439512E+00 -1.1674319913E+00 1.1171294938E+00 3.1057176275E+00 1.2220876446E+00 -1.0495815084E-01 +H3 -1.6915283900E-01 -3.1004470719E+00 -1.2759339182E+00 1.2221930872E+00 2.9850350639E+00 1.3282004838E+00 -1.0600739662E-01 +O4 -4.6029794783E-01 -8.9767772677E+00 -1.2831469292E+01 9.9091147611E+00 1.1438833850E+01 1.0123444051E+01 -2.1432929029E-01 +H5 -1.7995619637E-01 -3.0848846927E+00 -1.2339696226E+00 1.1841968508E+00 2.9547012681E+00 1.2925245469E+00 -1.0832769611E-01 +H6 -1.8833992233E-01 -3.5125837055E+00 -1.3847311660E+00 1.3420956391E+00 3.3668793101E+00 1.4466588129E+00 -1.0456317382E-01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total -1.6665389740E+00 -3.1050749017E+01 -3.1050698392E+01 2.4829458367E+01 3.5605450068E+01 2.5686983381E+01 -8.5752501465E-01 + +More IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------------ + Vneen(A,A')/2 = Vne(A,A')/2 + Ven(A,A')/2 + V_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA_Inter(A) + VX_IQA_Inter(A) + = Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) + VC_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VeeX(A,A')/2 + VX_IQA_Inter(A) = VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VC_IQA_Inter(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A,A')/2 V_IQA_Inter(A) VC_IQA_Inter(A) VX_IQA_Inter(A) +-------------------------------------------------------------------------------- +O1 -2.2292974730E+01 -4.8396324709E-01 -2.6462394012E-01 -2.1933930697E-01 +H2 -4.4076759425E+00 -1.8482882134E-01 -7.9870670500E-02 -1.0495815084E-01 +H3 -4.3763809901E+00 -1.6915283900E-01 -6.3145442380E-02 -1.0600739662E-01 +O4 -2.1808246560E+01 -4.6029794783E-01 -2.4596865754E-01 -2.1432929029E-01 +H5 -4.3188543153E+00 -1.7995619637E-01 -7.1628500260E-02 -1.0832769611E-01 +H6 -4.8973148715E+00 -1.8833992233E-01 -8.3776748510E-02 -1.0456317382E-01 +-------------------------------------------------------------------------------- +Total -6.2101447410E+01 -1.6665389740E+00 -8.0901395931E-01 -8.5752501465E-01 + +Atomic Electron Populations, Localization and Delocalization Data: +----------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + %Loc(A) = 100 * LI(A) / N(A) + = Percentage of Average Number of Electrons in Atom A that are Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A + that are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) + %Deloc(A,A') = 100 * (DI(A,A')/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Other + Atoms of Molecule +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) %Loc(A) DI(A,A')/2 %Deloc(A,A') +-------------------------------------------------------------------------------------------------- +O1 9.0626792524E+00 8.2750864401E+00 9.1309492587E+01 7.8759281226E-01 8.6905074132E+00 +H2 4.3969024780E-01 8.3495804963E-02 1.8989687713E+01 3.5619444284E-01 8.1010312287E+01 +H3 4.8647329020E-01 1.0273673502E-01 2.1118679502E+01 3.8373655518E-01 7.8881320498E+01 +O4 9.0702890876E+00 8.3068269432E+00 9.1582824571E+01 7.6346214438E-01 8.4171754285E+00 +H5 4.8313475820E-01 1.0045323315E-01 2.0791969827E+01 3.8268152505E-01 7.9208030173E+01 +H6 4.5771916620E-01 8.6881898905E-02 1.8981485881E+01 3.7083726729E-01 8.1018514119E+01 +-------------------------------------------------------------------------------------------------- +Total 1.9999985802E+01 1.6955481055E+01 8.4777465459E+01 3.0445047470E+00 1.5222534541E+01 + +More Atomic Electron Populations, Localization and Delocalization Data: +---------------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + = LI(A) + DI(A,A')/2 = LI(A) + DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A that + are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) = DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + DI_Bond(A,A')/2 = Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A that + are Shared With Atoms to Which Atom A is Bonded + DI_NonBond(A,A')/2 = Non-Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A + that are Shared with Atoms to Which Atom A is NOT bonded + = DI(A,A')/2 - DI_Bond(A,A')/2 +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +----------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) DI(A,A')/2 DI_Bond(A,A')/2 DI_NonBond(A,A')/2 +----------------------------------------------------------------------------------------------------- +O1 9.0626792524E+00 8.2750864401E+00 7.8759281226E-01 7.4713690128E-01 4.0455910986E-02 +H2 4.3969024780E-01 8.3495804963E-02 3.5619444284E-01 3.5021314398E-01 5.9812988552E-03 +H3 4.8647329020E-01 1.0273673502E-01 3.8373655518E-01 3.7790038297E-01 5.8361722131E-03 +O4 9.0702890876E+00 8.3068269432E+00 7.6346214438E-01 7.2304584063E-01 4.0416303741E-02 +H5 4.8313475820E-01 1.0045323315E-01 3.8268152505E-01 3.7631100014E-01 6.3705249123E-03 +H6 4.5771916620E-01 8.6881898905E-02 3.7083726729E-01 3.6575821482E-01 5.0790524719E-03 +----------------------------------------------------------------------------------------------------- +Total 1.9999985802E+01 1.6955481055E+01 3.0445047470E+00 2.9403654838E+00 1.0413926318E-01 + +Atomic Electron Pair Contributions: +---------------------------------- + D2(A,A) = Average Number of Electron Pairs Formed in Atom A + = (1/2)[N(A) * N(A) - LI(A)] + D2(A,A') = Half of Average Number of Electron Pairs Formed + Between Atom A and Other Atoms of Molecule + = (1/2)[N(A) * N(A') - DI(A,A') / 2] + D2(A,Mol) = D2(A,A) + D2(A,A') +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------- +Atom A D2(A,A) D2(A,A') D2(A,Mol) +-------------------------------------------------------------- +O1 3.6928534396E+01 4.9166918502E+01 8.6095452898E+01 +H2 5.4915854524E-02 4.1221414996E+00 4.1770573541E+00 +H3 6.6959763530E-02 4.5545364934E+00 4.6214962569E+00 +O4 3.6981658595E+01 4.9186087737E+01 8.6167746332E+01 +H5 6.6482980715E-02 4.5232972222E+00 4.5897802029E+00 +H6 6.1312468101E-02 4.2870196108E+00 4.3483320789E+00 +-------------------------------------------------------------- +Total 7.4159864057E+01 1.1584000107E+02 1.8999986512E+02 + +Diatomic Electron Pair Contributions and Delocalization Data: +------------------------------------------------------------ + 2*D2(A,B) = 2*D2(B,A) = Average Number of Electron Pairs Formed Between Atoms A and B + = N(A) * N(B) - DI(A,B) / 2 + DI(A,B) = DI(B,A) = Electron Delocalization Index. Average Number of Electrons Delocalized + (Shared) Between Atoms A and B. Bond Index When Atoms A and B Connected by a Bond Path + %Deloc(A,B) = 100 * (DI(A,B)/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Atom B + %Deloc(B,A) = 100 * (DI(A,B)/2) / N(B) + = Percentage of Average Number of Electrons in Atom B That are Shared With Atom A +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +---------------------------------------------------------------------------------------------------- +Atom A Atom B 2*D2(A,B) DI(A,B) %Deloc(A,B) %Deloc(B,A) +---------------------------------------------------------------------------------------------------- +O1 H2 3.6345585422E+00 7.0042628796E-01 3.8643444640E+00 7.9649968525E+01 (Bonded) +O1 H3 4.0308510110E+00 7.5580076594E-01 4.1698527824E+00 7.7681630334E+01 (Bonded) +H2 H3 2.0910203296E-01 9.5910571177E-03 1.0906606601E+00 9.8577427692E-01 +O1 O4 8.2162342807E+01 7.7555841138E-02 4.2788583254E-01 4.2752684280E-01 +H2 O4 3.9872587891E+00 1.7177348888E-03 1.9533465859E-01 9.4690195219E-03 +H3 O4 4.4116762023E+00 1.5543463532E-03 1.5975659759E-01 8.5683396539E-03 +O1 H5 4.3768266372E+00 3.3374240415E-03 1.8413009821E-02 3.4539266580E-01 +H2 H5 2.1235329015E-01 1.5270280195E-04 1.7364815653E-02 1.5803334303E-02 +H3 H5 2.3500244770E-01 5.9415466266E-05 6.1067552385E-03 6.1489538124E-03 +O4 H5 4.0058609250E+00 7.5262200027E-01 4.1488313824E+00 7.7889448803E+01 (Bonded) +O1 H6 4.1291386166E+00 3.8046748651E-02 2.0990894409E-01 4.1561236081E+00 (Bonded) +H2 H6 2.0100559200E-01 4.9812321081E-04 5.6644787245E-02 5.4413628223E-02 +H3 H6 2.2243431361E-01 4.6767031895E-04 4.8067419977E-02 5.1087036931E-02 +O4 H6 3.8049103179E+00 6.9346968100E-01 3.8227540175E+00 7.5752746684E+01 (Bonded) +H5 H6 2.1654466347E-01 9.1907504282E-03 9.5115806431E-01 1.0039726438E+00 + + +Areas of Interatomic Surfaces: +----------------------------- + Area_IAS(A|B),0.0004 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.0004 + Area_IAS(A|B),0.001 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.001 + Area_IAS(A|B),0.002 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.002 +----------------------------------------------------------------------------------------- +Atom A Atom B Area_IAS(A|B),0.0004 Area_IAS(A|B),0.001 Area_IAS(A|B),0.002 +----------------------------------------------------------------------------------------- +O1 H2 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 +O1 H3 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 +O1 H6 3.4807728613E+01 2.4346234930E+01 1.7063851516E+01 +----------------------------------------------------------------------------------------- +O1 Total 9.5114508642E+01 7.1174363057E+01 5.4623151380E+01 + +H2 O1 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 +----------------------------------------------------------------------------------------- +H2 Total 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 + +H3 O1 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 +----------------------------------------------------------------------------------------- +H3 Total 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 + +O4 H5 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 +O4 H6 4.5949279117E+01 3.4846494765E+01 2.7039042224E+01 +----------------------------------------------------------------------------------------- +O4 Total 7.7023253098E+01 5.8914973569E+01 4.6322311857E+01 + +H5 O4 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 +----------------------------------------------------------------------------------------- +H5 Total 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 + +H6 O1 3.4807728613E+01 2.4346234930E+01 1.7063851516E+01 +H6 O4 4.5949279117E+01 3.4846494765E+01 2.7039042224E+01 +----------------------------------------------------------------------------------------- +H6 Total 8.0757007730E+01 5.9192729695E+01 4.4102893740E+01 + +----------------------------------------------------------------------------------------- +Total Total 3.4427552348E+02 2.6017867325E+02 2.0189092647E+02 + + +Some Properties of Interatomic Surfaces: +--------------------------------------- + N_IAS(A|B) = Integral of Electron Density Rho(r) Over Interatomic Surface Between Atoms A and B + G_IAS(A|B) = Integral of Lagrangian Kinetic Energy Density G(r) Over Interatomic Surface Between Atoms A and B + K_IAS(A|B) = Integral of Hamiltonian Kinetic Energy Density K(r) Over Interatomic Surface Between Atoms A and B + L_IAS(A|B) = Integral of Lagrangian Density L(r) Over Interatomic Surface Between Atoms A and B + DelSqRho_IAS(A|B) = Integral of Laplacian of Electron Density DelSqRho(r) Over Interatomic Surface Between Atoms A and B + V_IAS(A|B) = Integral of Virial Field V(r) Over Interatomic Surface Between Atoms A and B +------------------------------------------------------------------------------------------------------------------------------ +Atom A Atom B N_IAS(A|B) G_IAS(A|B) K_IAS(A|B) L_IAS(A|B) DelSqRho_IAS(A|B) V_IAS(A|B) +------------------------------------------------------------------------------------------------------------------------------ +O1 H2 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 +O1 H3 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 +O1 H6 1.2202533176E-01 9.6190636766E-02 -2.6264712314E-02 -1.2245534908E-01 4.8982139632E-01 -6.9925924452E-02 +------------------------------------------------------------------------------------------------------------------------------ +O1 Total 1.5683800470E+00 1.1382493682E+00 8.8241376389E-01 -2.5583560428E-01 1.0233424171E+00 -2.0206631320E+00 + +H2 O1 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 +------------------------------------------------------------------------------------------------------------------------------ +H2 Total 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 + +H3 O1 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 +------------------------------------------------------------------------------------------------------------------------------ +H3 Total 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 + +O4 H5 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 +O4 H6 7.6747391562E-01 5.5574401985E-01 4.1585530186E-01 -1.3988871799E-01 5.5955487196E-01 -9.7159932170E-01 +------------------------------------------------------------------------------------------------------------------------------ +O4 Total 1.5013122940E+00 1.0770479164E+00 8.5659972511E-01 -2.2044819130E-01 8.8179276521E-01 -1.9336476415E+00 + +H5 O4 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 +------------------------------------------------------------------------------------------------------------------------------ +H5 Total 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 + +H6 O1 1.2202533176E-01 9.6190636766E-02 -2.6264712314E-02 -1.2245534908E-01 4.8982139632E-01 -6.9925924452E-02 +H6 O4 7.6747391562E-01 5.5574401985E-01 4.1585530186E-01 -1.3988871799E-01 5.5955487196E-01 -9.7159932170E-01 +------------------------------------------------------------------------------------------------------------------------------ +H6 Total 8.8949924738E-01 6.5193465662E-01 3.8959058955E-01 -2.6234406707E-01 1.0493762683E+00 -1.0415252462E+00 + +------------------------------------------------------------------------------------------------------------------------------ +Total Total 6.1393846820E+00 4.4305945691E+00 3.4780269780E+00 -9.5256759116E-01 3.8102703646E+00 -7.9086215471E+00 + + +IsoDensity Surface Data: +----------------------- + IDS = IsoDensity Surface = Isosurface of the Electron Density Distribution + Area_IDS(A) = Surface Area of Atom A's Part of IDS + ESP = Total Electrostatic Potential + ESP_Int_IDS(A) = Surface Integral of ESP Over Atom A's Part of IDS + ESP_Max_IDS(A) = Maximum Value of ESP on Atom A's Part of IDS + ESP_Min_IDS(A) = Minimum Value of ESP on Atom A's Part of IDS + ESP_Avg_IDS(A) = Average Value of ESP on Atom A's Part of IDS + ESP_MAD_IDS(A) = Mean Absolute Deviation of ESP on Atom A's Part of IDS + ESP_Var_IDS(A) = Variance of ESP on Atom A's Part of IDS + |ESP|_Int_IDS(A) = Surface Integral of |ESP| Over Atom A's Part of IDS + ESP*ESP_Int_IDS(A) = Surface Integral of ESP*ESP Over Atom A's Part of IDS + Area_ESP+_IDS(A) = Surface Area of Positive ESP Regions of Atom A's Part of IDS + ESP+_Int_IDS(A) = Surface Integral of ESP Over Positive ESP Regions of Atom A's Part of IDS + Area_ESP-_IDS(A) = Surface Area of Negative ESP Regions of Atom A's Part of IDS + ESP-_Int_IDS(A) = Surface Integral of ESP Over Negative ESP Regions of Atom A's Part of IDS + ESP+_Min_IDS(A) = Minimum Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Avg_IDS(A) = Average Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_MAD_IDS(A) = Mean Absolute Deviation of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Var_IDS(A) = Variance of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+*ESP+_Int_IDS(A) = Surface Integral of ESP*ESP Over Positive Regions of Atom A's Part of IDS + ESP-_Min_IDS(A) = Minimum Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Avg_IDS(A) = Average Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_MAD_IDS(A) = Mean Absolute Deviation of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Var_IDS(A) = Variance of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-*ESP-_Int_IDS(A) = Surface Integral of ESP*ESP Over Negative Regions of Atom A's Part of IDS + +0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 1.0636514003E+02 +H2 2.9844159923E+01 +H3 3.5155318099E+01 +O4 1.2370898775E+02 +H5 3.4102375427E+01 +H6 1.8947935213E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 3.4812391644E+02 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 9.2736918630E+01 -7.0546298741E-01 4.9525548750E-02 -7.4421474044E-02 -7.6071428492E-03 2.7224343838E-02 9.9283187334E-04 +H2 2.3914644479E+01 1.2561191097E+00 7.1454612101E-02 2.5308577406E-02 5.2525100711E-02 9.6442014986E-03 1.3190783158E-04 +H3 2.7694948583E+01 1.4382394794E+00 7.1862583479E-02 2.1324506395E-02 5.1931473175E-02 1.0433863031E-02 1.5648940376E-04 +O4 1.0415001076E+02 -3.5048645549E+00 2.8711787581E-02 -7.5713431356E-02 -3.3652080584E-02 2.3544517629E-02 7.6028251708E-04 +H5 2.6807518667E+01 8.8249693708E-01 5.3135462790E-02 6.5484819235E-03 3.2919754642E-02 1.0371736487E-02 1.5072242865E-04 +H6 1.7232796419E+01 4.9504836962E-01 4.4695995871E-02 -1.3953050017E-02 2.8727106012E-02 8.6380134708E-03 1.1718863639E-04 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 2.9253683754E+02 -1.3842364651E-01 7.1862583479E-02 -7.5713431356E-02 -4.7318364304E-04 1.6818110564E-03 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------- +Atom A |ESP|_Int_IDS(A) ESP*ESP_Int_IDS(A) Area_ESP+_IDS(A) ESP+_Int_IDS(A) Area_ESP-_IDS(A) ESP-_Int_IDS(A) +-------------------------------------------------------------------------------------------------------------------------- +O1 2.5115299721E+00 9.7438726371E-02 4.4460133824E+01 9.0303349234E-01 4.8276784806E+01 -1.6084964797E+00 +H2 1.2561191097E+00 6.9132311640E-02 2.3914644479E+01 1.2561191097E+00 0.0000000000E+00 NULL +H3 1.4382394794E+00 7.9023860937E-02 2.7694948583E+01 1.4382394794E+00 0.0000000000E+00 NULL +O4 3.8972104602E+00 1.9712941677E-01 1.5664298325E+01 1.9617295267E-01 8.8485712433E+01 -3.7010375076E+00 +H5 8.8249693708E-01 3.3092076961E-02 2.6807518667E+01 8.8249693708E-01 0.0000000000E+00 NULL +H6 4.9783232681E-01 1.6240794909E-02 1.6999556935E+01 4.9644034821E-01 2.3323948406E-01 -1.3919785976E-03 +-------------------------------------------------------------------------------------------------------------------------- +Total 1.0483428285E+01 4.9205718759E-01 1.5554110081E+02 5.1725023194E+00 1.3699573672E+02 -5.3109259659E+00 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP+_Min_IDS(A) ESP+_Avg_IDS(A) ESP+_MAD_IDS(A) ESP+_Var_IDS(A) ESP+*ESP+_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 1.7932009983E-05 2.0311083541E-02 1.0117760805E-02 1.5636071027E-04 2.5293406807E-02 +H2 2.5308577406E-02 5.2525100711E-02 9.6442014986E-03 1.3190783158E-04 6.9132311640E-02 +H3 2.1324506395E-02 5.1931473175E-02 1.0433863031E-02 1.5648940376E-04 7.9023860937E-02 +O4 6.7508584018E-05 1.2523571027E-02 7.8912445881E-03 7.9543135185E-05 3.7027733057E-03 +H5 6.5484819235E-03 3.2919754642E-02 1.0371736487E-02 1.5072242865E-04 3.3092076961E-02 +H6 1.1455255913E-04 2.9203134535E-02 8.2204318793E-03 1.0177218503E-04 1.6227696331E-02 +----------------------------------------------------------------------------------------------------------- +Total 1.7932009983E-05 3.3254890780E-02 3.5013977659E-04 2.2647212598E-01 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP-_Max_IDS(A) ESP-_Avg_IDS(A) ESP-_MAD_IDS(A) ESP-_Var_IDS(A) ESP-*ESP-_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 -5.3273126847E-05 -3.3318218813E-02 1.6748507126E-02 3.8430649362E-04 7.2145319564E-02 +H2 NULL NULL NULL NULL NULL +H3 NULL NULL NULL NULL NULL +O4 -3.6027811969E-05 -4.1826385365E-02 1.7958580591E-02 4.3651818311E-04 1.9342664347E-01 +H5 NULL NULL NULL NULL NULL +H6 -6.4298444803E-04 -5.9680229666E-03 3.9326569312E-03 2.0542049316E-05 1.3098577224E-05 +----------------------------------------------------------------------------------------------------------- +Total -3.6027811969E-05 -3.8767089348E-02 4.3575020359E-04 2.6558506161E-01 + +0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 8.3489819768E+01 +H2 1.9545211986E+01 +H3 2.3038332096E+01 +O4 9.0479877190E+01 +H5 2.2204346321E+01 +H6 1.5472218401E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 2.5422980576E+02 + + +Atomic Surface Area and Volume Data: +----------------------------------- + Area(A) = Area_IAS(A|Total) + Area_IDS(A) + Vol(A) = Volume Bounded by Interatomic Surfaces (IASs) of Atom A and by an + Isosurface of the Electron Density Distribution (IsoDensity Surface) + N(Vol(A)) = Average Number of Electrons in Vol(A) + N(Vol(A))/Vol(A) = Average Electron Density in Vol(A) + %N(Vol(A)) = 100 * N(Vol(A)) / N(A) + = Percentage of Atom A's Electron Population in Vol(A) + +IASs and 0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 2.0147964867E+02 1.8697728022E+02 9.0384480553E+00 4.8339819923E-02 9.9732626560E+01 +H2 5.9055021308E+01 3.4251343946E+01 4.3275373982E-01 1.2634649914E-02 9.8422410379E+01 +H3 6.6251236743E+01 4.0720693477E+01 4.7828363133E-01 1.1745468716E-02 9.8316524492E+01 +O4 2.0073224085E+02 1.9879946778E+02 9.0407771119E+00 4.5476867786E-02 9.9674630266E+01 +H5 6.5176349408E+01 3.9696379186E+01 4.7497141576E-01 1.1965106780E-02 9.8310338468E+01 +H6 9.9704942943E+01 3.2734241462E+01 4.5322360773E-01 1.3845550943E-02 9.9017834790E+01 +-------------------------------------------------------------------------------------------------- +Total 6.9239943992E+02 5.3317940607E+02 1.9918457562E+01 3.7357889924E-02 9.9592358508E+01 + +IASs and 0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.6391128169E+02 1.4462145992E+02 9.0109293117E+00 6.2307000058E-02 9.9428977464E+01 +H2 4.6623510831E+01 2.3926106779E+01 4.2608710716E-01 1.7808459650E-02 9.6906199206E+01 +H3 5.1814210358E+01 2.8346764555E+01 4.7034825620E-01 1.6592661053E-02 9.6685319801E+01 +O4 1.6306498433E+02 1.5000591036E+02 9.0091816874E+00 6.0058844785E-02 9.9326290492E+01 +H5 5.0875997471E+01 2.7546341035E+01 4.6718805884E-01 1.6960076776E-02 9.6699326884E+01 +H6 7.6425526114E+01 2.4603886782E+01 4.4795250268E-01 1.8206574703E-02 9.7866232358E+01 +-------------------------------------------------------------------------------------------------- +Total 5.5271551079E+02 3.9905046943E+02 1.9831686924E+01 4.9697189812E-02 9.9158505011E+01 + +IASs and 0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.3811297115E+02 1.1537925183E+02 8.9689488192E+00 7.7734503191E-02 9.8965753606E+01 +H2 3.7775262540E+01 1.7572185430E+01 4.1703839349E-01 2.3732870060E-02 9.4848224593E+01 +H3 4.2367581406E+01 2.0671280862E+01 4.5942215625E-01 2.2225142183E-02 9.4439338331E+01 +O4 1.3680218905E+02 1.1709775225E+02 8.9617665423E+00 7.6532353270E-02 9.8803538189E+01 +H5 4.1487615954E+01 2.0080118120E+01 4.5654913884E-01 2.2736377152E-02 9.4497266314E+01 +H6 5.9575112141E+01 1.9124396885E+01 4.4008074990E-01 2.3011483842E-02 9.6146454520E+01 +-------------------------------------------------------------------------------------------------- +Total 4.5612073223E+02 3.0992498538E+02 1.9703805800E+01 6.3576048172E-02 9.8519098937E+01 + +Bond Contributions to Atomic Net Charges: +---------------------------------------- + q(A|B) = Contribution of Bond Between Atom A and Atom B to q(A) + q(A)* = Sum of q(A|B) Over all B + q(A) = Net Charge of Atom A +------------------------------------------------------------------------ +Atom A Atom B q(A|B) q(A)* q(A) +------------------------------------------------------------------------ +O1 H2 -5.6030717094E-01 +O1 H3 -5.1352412845E-01 +O1 H6 1.1150756032E-02 +O1 -1.0626805434E+00 -1.0626792526E+00 +H2 O1 5.6030846171E-01 +H2 5.6030846171E-01 5.6030975247E-01 +H3 O1 5.1352541922E-01 +H3 5.1352541922E-01 5.1352670998E-01 +O4 H5 -5.1686266056E-01 +O4 H6 -5.5342771760E-01 +O4 -1.0702903782E+00 -1.0702890874E+00 +H5 O4 5.1686395133E-01 +H5 5.1686395133E-01 5.1686524209E-01 +H6 O1 -1.1149465268E-02 +H6 O4 5.5342900836E-01 +H6 5.4227954310E-01 5.4228083386E-01 + +Atomic Dipole Moments: +--------------------- + Mu_Intra(A) = Intraatomic Dipole Moment Contribution of Atom A + Mu_Bond(A) = Bonding Dipole Moment Contribution of Atom A + Mu(A) = Mu_Intra(A) + Mu_Bond(A) + = Total Dipole Moment Contribution of Atom A + +Atom A Mu_Intra_X(A) Mu_Bond_X(A) Mu_X(A) +------------------------------------------------------------- +O1 -2.4004591312E-01 6.7407654962E-01 4.3403063650E-01 +H2 -1.7465103574E-01 2.1011875584E-01 3.5467720101E-02 +H3 1.9210468126E-02 -5.2848523397E-02 -3.3638055271E-02 +O4 -1.1371127317E-01 5.4196037070E-01 4.2824909753E-01 +H5 2.2426095876E-03 -1.6448127459E-02 -1.4205517871E-02 +H6 -1.1414435802E-01 1.7419896485E-01 6.0054606826E-02 +------------------------------------------------------------- +Total -6.2109950234E-01 1.5310579902E+00 9.0995848781E-01 + +Atom A Mu_Intra_Y(A) Mu_Bond_Y(A) Mu_Y(A) +------------------------------------------------------------- +O1 -2.5415993958E-01 7.7679154686E-01 5.2263160728E-01 +H2 -1.0887218562E-02 -2.7683610811E-03 -1.3655579643E-02 +H3 -1.6696095763E-01 2.3267757019E-01 6.5716612564E-02 +O4 -2.8031162158E-02 1.2514059491E-01 9.7109432754E-02 +H5 9.2393803221E-02 -1.2735162460E-01 -3.4957821376E-02 +H6 -1.0607462966E-01 1.6257851718E-01 5.6503887520E-02 +------------------------------------------------------------- +Total -4.7372010437E-01 1.1670682435E+00 6.9334813910E-01 + +Atom A Mu_Intra_Z(A) Mu_Bond_Z(A) Mu_Z(A) +------------------------------------------------------------- +O1 1.6351835311E-02 2.2019662089E-02 3.8371497400E-02 +H2 7.8391935152E-04 1.9369764168E-04 9.7761699320E-04 +H3 1.1712871272E-03 1.7535310110E-04 1.3466402283E-03 +O4 2.7995397321E-01 -8.2650657294E-01 -5.4655259973E-01 +H5 1.5407417881E-01 -1.8186710791E-01 -2.7792929104E-02 +H6 6.1115112515E-02 -3.2038382232E-02 2.9076730283E-02 +------------------------------------------------------------- +Total 5.1345030632E-01 -1.0180233503E+00 -5.0457304393E-01 + +Atom A |Mu_Intra(A)| |Mu_Bond(A)| |Mu(A)| +------------------------------------------------------------- +O1 3.4998099636E-01 1.0287221041E+00 6.8044012387E-01 +H2 1.7499180079E-01 2.1013708121E-01 3.8018281912E-02 +H3 1.6806658017E-01 2.3860395815E-01 7.3837696126E-02 +O4 3.0346371581E-01 9.9624009507E-01 7.0110432586E-01 +H5 1.7966773986E-01 2.2263113467E-01 4.6864623347E-02 +H6 1.6737926545E-01 2.4042360853E-01 8.7433982809E-02 +------------------------------------------------------------- +Total 9.3477620110E-01 2.1777415815E+00 1.2503399730E+00 + +Bond Contributions to Atomic Dipole Moments: +------------------------------------------- + Mu_Bond(A|B) = Contribution of Bond Between Atom A and Atom B to Mu_Bond(A) + Mu_Bond(A) = Sum of Mu_Bond(A|B) Over All B + = Total Bonding Dipole Moment Contribution of Atom A + +Atom A Atom B Mu_Bond_X(A|B) Mu_Bond_X(A) +------------------------------------------------------ +O1 H2 8.1794685126E-01 +O1 H3 -1.5873354354E-01 +O1 H6 1.4863241900E-02 +O1 6.7407654962E-01 +H2 O1 2.1011875584E-01 +H2 2.1011875584E-01 +H3 O1 -5.2848523397E-02 +H3 -5.2848523397E-02 +O4 H5 -4.8626075186E-02 +O4 H6 5.9058644588E-01 +O4 5.4196037070E-01 +H5 O4 -1.6448127459E-02 +H5 -1.6448127459E-02 +H6 O1 8.3828208019E-03 +H6 O4 1.6581614404E-01 +H6 1.7419896485E-01 + +Atom A Atom B Mu_Bond_Y(A|B) Mu_Bond_Y(A) +------------------------------------------------------ +O1 H2 2.7683547037E-03 +O1 H3 7.6321864355E-01 +O1 H6 1.0804548609E-02 +O1 7.7679154686E-01 +H2 O1 -2.7683610811E-03 +H2 -2.7683610811E-03 +H3 O1 2.3267757019E-01 +H3 2.3267757019E-01 +O4 H5 -4.3136197689E-01 +O4 H6 5.5650257180E-01 +O4 1.2514059491E-01 +H5 O4 -1.2735162460E-01 +H5 -1.2735162460E-01 +H6 O1 4.2052751216E-03 +H6 O4 1.5837324206E-01 +H6 1.6257851718E-01 + +Atom A Atom B Mu_Bond_Z(A|B) Mu_Bond_Z(A) +------------------------------------------------------ +O1 H2 -1.9369719546E-04 +O1 H3 -1.7535266035E-04 +O1 H6 2.2388711945E-02 +O1 2.2019662089E-02 +H2 O1 1.9369764168E-04 +H2 1.9369764168E-04 +H3 O1 1.7535310110E-04 +H3 1.7535310110E-04 +O4 H5 -6.3397376561E-01 +O4 H6 -1.9253280733E-01 +O4 -8.2650657294E-01 +H5 O4 -1.8186710791E-01 +H5 -1.8186710791E-01 +H6 O1 1.6270593427E-02 +H6 O4 -4.8308975659E-02 +H6 -3.2038382232E-02 + +Atom A Atom B |Mu_Bond(A|B)| |Mu_Bond(A)| +------------------------------------------------------ +O1 H2 8.1795155896E-01 +O1 H3 7.7955055414E-01 +O1 H6 2.8963919848E-02 +O1 1.0287221041E+00 +H2 O1 2.1013708121E-01 +H2 2.1013708121E-01 +H3 O1 2.3860395815E-01 +H3 2.3860395815E-01 +O4 H5 7.6834913013E-01 +O4 H6 8.3400020646E-01 +O4 9.9624009507E-01 +H5 O4 2.2263113467E-01 +H5 2.2263113467E-01 +H6 O1 1.8779995578E-02 +H6 O4 2.3433060951E-01 +H6 2.4042360853E-01 + +Atomic Traceless Quadrupole Moment Tensors: +------------------------------------------ + Q(A) = Traceless Form of Quadrupole Moment Tensor of Atom A's Electronic Charge + Density Distribution, Using the Nucleus of Atom A as Origin + Q_XX(A) = -[3(A) - (A)] + Q_XY(A) = -3(A) + Q_XZ(A) = -3(A) + Q_YY(A) = -[3(A) - (A)] + Q_YZ(A) = -3(A) + Q_ZZ(A) = -[3(A) - (A)] +-------------------------------------------------------------------------------------------------------------------- +Atom A Q_XX(A) Q_XY(A) Q_XZ(A) Q_YY(A) Q_YZ(A) Q_ZZ(A) +-------------------------------------------------------------------------------------------------------------------- +O1 7.6785210070E-01 -4.1172637322E-01 2.1928916505E-01 5.9100687931E-01 1.8581138988E-01 -1.3588589800E+00 +H2 -5.4203393696E-02 -3.7282061114E-02 2.7507299364E-03 2.6903134931E-02 2.9716760622E-04 2.7300258766E-02 +H3 9.5506511121E-03 -4.9844376299E-02 1.9496370189E-05 2.7801878375E-03 3.7040321596E-03 -1.2330838950E-02 +O4 -3.4890325933E-01 1.1881520511E+00 4.0752433977E-02 1.7847242669E-01 8.8204875776E-01 1.7043083264E-01 +H5 9.3299594054E-03 1.8284222498E-02 2.2008000463E-02 3.0837736509E-02 3.0916103056E-03 -4.0167695914E-02 +H6 1.3739093168E-02 3.6752779708E-02 8.3381207330E-02 4.4823394311E-03 6.5847951644E-02 -1.8221432599E-02 + +Eigenvalues and Eigenvectors of Atomic Traceless Quadrupole Moment Tensors: +-------------------------------------------------------------------------- + Q_EigVal_n(A) = nth Eigenvalue of Q(A) + Q_EigVec_n_X(A) = X Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Y(A) = Y Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Z(A) = Z Component of the nth Eigenvector of Q(A) +-------------------------------------------------------------------------------------------- +Atom A n Q_EigVal_n(A) Q_EigVec_n_X(A) Q_EigVec_n_Y(A) Q_EigVec_n_Z(A) +------------------------------------------------------------------------------------------------ +O1 1 -1.4078588993E+00 -1.2142382262E-01 -1.1664217277E-01 9.8572352048E-01 +O1 2 3.0609272375E-01 6.1086751259E-01 7.7395614343E-01 1.6683156207E-01 +O1 3 1.1017661755E+00 7.8236637029E-01 -6.2240380106E-01 2.2723799536E-02 +H2 1 -6.8810823451E-02 9.3141854768E-01 3.6288811974E-01 -2.7779517353E-02 +H2 2 2.7337513903E-02 7.2847410166E-03 5.7723896204E-02 9.9830600737E-01 +H2 3 4.1473309548E-02 -3.6387693192E-01 9.3004309812E-01 -5.1121561599E-02 +H3 1 -4.4027613084E-02 -6.7864735432E-01 -7.2945194397E-01 8.5659966781E-02 +H3 2 -1.2189351686E-02 8.5275718076E-02 3.7583093956E-02 9.9564831289E-01 +H3 3 5.6216964770E-02 7.2949696393E-01 -6.8299880855E-01 -3.6698871043E-02 +O4 1 -1.4872285025E+00 6.7498056667E-01 -6.5811622537E-01 3.3359296833E-01 +O4 2 -4.6199577980E-02 -5.6604514673E-01 -1.7186438008E-01 8.0626021031E-01 +O4 3 1.5334280804E+00 -4.7328017757E-01 -7.3303865434E-01 -4.8852861201E-01 +H5 1 -4.8712451675E-02 -3.6740610693E-01 4.8349829349E-02 9.2880301819E-01 +H5 2 5.0100457205E-03 7.5229095339E-01 -5.7175391198E-01 3.2734658327E-01 +H5 3 4.3702405955E-02 5.4687391055E-01 8.1899924184E-01 1.7369273970E-01 +H6 1 -9.7209384950E-02 -4.8930328578E-01 -3.4250264429E-01 8.0204378507E-01 +H6 2 -2.7699529053E-02 -6.1643905636E-01 7.8637265726E-01 -4.0260820984E-02 +H6 3 1.2490891400E-01 6.1691586486E-01 5.1411086603E-01 5.9590673190E-01 + +Atomic Radial Moments: +--------------------- + R-2(A) = (A) + R-1(A) = (A) + R0(A) = (A) = N(A) + R+1(A) = (A) + R+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A R-2(A) R-1(A) R0(A) R+1(A) R+2(A) +-------------------------------------------------------------------------------------------------- +O1 2.5606255746E+02 2.2976069798E+01 9.0626792526E+00 9.3873316447E+00 1.4696343464E+01 +H2 2.2280549376E+00 7.2309604344E-01 4.3969024753E-01 4.1793771545E-01 5.7484429123E-01 +H3 2.0975521326E+00 7.4458760622E-01 4.8647329002E-01 4.8482185298E-01 6.8700828216E-01 +O4 2.5602041434E+02 2.2966897453E+01 9.0702890874E+00 9.4487855925E+00 1.4971763850E+01 +H5 2.1838512691E+00 7.5394405850E-01 4.8313475791E-01 4.7831372800E-01 6.8106390946E-01 +H6 2.1059259450E+00 7.2196315243E-01 4.5771916614E-01 4.4191454958E-01 5.9885374398E-01 + +Atomic Radial Distortion Moments: +-------------------------------- + Dot = x*(dRho/dx) + y*(dRho/dy) + z*(dRho/dz) + GR-2(A) = (A) + GR-1(A) = (A) + GR0(A) = (A) + GR+1(A) = (A) + GR+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A GR-2(A) GR-1(A) GR0(A) GR+1(A) GR+2(A) +-------------------------------------------------------------------------------------------------- +O1 -2.5549517271E+02 -4.4899808462E+01 -2.5131538367E+01 -3.3248797773E+01 -6.3703718126E+01 +H2 -1.4642284612E+00 -9.6431534158E-01 -9.5404831280E-01 -1.3182957669E+00 -2.4162057966E+00 +H3 -1.4427666290E+00 -1.0108893571E+00 -1.0536164991E+00 -1.5156557247E+00 -2.8616059887E+00 +O4 -2.5547216111E+02 -4.4928035921E+01 -2.5282494092E+01 -3.3875375685E+01 -6.6269479149E+01 +H5 -1.4791000382E+00 -1.0183249193E+00 -1.0496293971E+00 -1.5058915693E+00 -2.8608895269E+00 +H6 -1.3963007583E+00 -9.2816621735E-01 -9.0350381272E-01 -1.1998321034E+00 -2.0885501890E+00 + +Atomic Basin-Integrated Ehrenfest Forces and Basin and Surface Electronic Virial Energies: +----------------------------------------------------------------------------------------- + EhF(A) = Electronic Ehrenfest Force on Basin of Atom A, Calculated as Minus Basin + Integral of Divergence of Stress Tensor + Vb(A) = Basin Electronic Virial Energy of Atom A = -(A) + Vs(A) = Surface Electronic Virial Energy of Atom A = V(A) - Vb(A) + V(A) = Total Electronic Virial Energy of Atom A = -K(A) - G(A) = -2T(A) +-------------------------------------------------------------------------------------------------------------------- +Atom A EhF_X(A) EhF_Y(A) EhF_Z(A) Vb(A) Vs(A) V(A) +-------------------------------------------------------------------------------------------------------------------- +O1 9.9698579275E-02 3.7389360101E-02 -4.6301087970E-03 -1.5002866943E+02 -2.1425358483E-01 -1.5024292301E+02 +H2 -1.0609837706E-01 -5.9495022353E-03 -1.2107713785E-04 -7.0697572102E-01 -4.7981301996E-02 -7.5495702302E-01 +H3 6.7770388650E-04 -3.6345697864E-02 -2.0168214341E-04 -7.2845122746E-01 -2.6087716284E-02 -7.5453894375E-01 +O4 5.1256778637E-02 1.3273946795E-02 -6.8126845377E-02 -1.4997700616E+02 -1.8824815540E-01 -1.5016525432E+02 +H5 -6.7000985692E-04 3.0099012317E-02 5.3817752602E-02 -7.3489339782E-01 -3.7596930983E-02 -7.7249032880E-01 +H6 -4.4790926060E-02 -3.8482899907E-02 1.9203332004E-02 -7.0354072710E-01 -3.5638674567E-02 -7.3917940167E-01 +-------------------------------------------------------------------------------------------------------------------- +Total 7.3748821580E-05 -1.5780793300E-05 -5.8628849260E-05 -3.0287953666E+02 -5.4980636406E-01 -3.0342934303E+02 + +Atomic Surface-Integrated Ehrenfest Forces and Basin and Surface Electronic Virial Energies: +------------------------------------------------------------------------------------------- + EhFs(A) = Electronic Ehrenfest Force on Surface of Atom A, Calculated as Minus Flux of + Stress Tensor + Vb(A) = Basin Electronic Virial Energy of Atom A = V(A) - Vs(A) + Vs(A) = Surface Electronic Virial Energy of Atom A + V(A) = Total Electronic Virial Energy of Atom A = -K(A) - G(A) = -2T(A) +-------------------------------------------------------------------------------------------------------------------- +Atom A EhFs_X(A) EhFs_Y(A) EhFs_Z(A) Vb(A) Vs(A) V(A) +-------------------------------------------------------------------------------------------------------------------- +O1 9.9734668780E-02 3.7416737030E-02 -4.6193703378E-03 -1.5002851532E+02 -2.1440769078E-01 -1.5024292301E+02 +H2 -1.0615033953E-01 -5.9505363319E-03 -1.2766062687E-04 -7.0697839843E-01 -4.7978624594E-02 -7.5495702302E-01 +H3 6.6976766103E-04 -3.6333207804E-02 -2.0231021041E-04 -7.2838135976E-01 -2.6157583994E-02 -7.5453894375E-01 +O4 5.1261833736E-02 1.3273731536E-02 -6.8155750615E-02 -1.4997688848E+02 -1.8836584196E-01 -1.5016525432E+02 +H5 -6.7523536018E-04 3.0135159099E-02 5.3879683614E-02 -7.3489819507E-01 -3.7592133729E-02 -7.7249032880E-01 +H6 -4.4840695287E-02 -3.8541883530E-02 1.9225408176E-02 -7.0352408918E-01 -3.5655312493E-02 -7.3917940167E-01 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5000500841E-13 -8.9999535602E-13 -7.9998507818E-14 -3.0287918584E+02 -5.5015718755E-01 -3.0342934303E+02 + +Bond Contributions to Atomic Basin-Integrated Ehrenfest Forces: +-------------------------------------------------------------- + EhF(A|B) = Contribution of Bond Between Atom A and Atom B to + Basin-Integrated Ehrenfest Force on Atom A + EhF(A)* = Sum of EhF(A|B) Over all B + EhF(A) = Total Basin-Integrated Ehrenfest Force on Atom A + +Atom A Atom B EhF_X(A|B) EhF_X(A)* EhF_X(A) +------------------------------------------------------------------------ +O1 H2 1.0611178594E-01 +O1 H3 -6.6429500985E-04 +O1 H6 -5.7556160901E-03 +O1 9.9691874837E-02 9.9698579275E-02 +H2 O1 -1.0610508150E-01 +H2 -1.0610508150E-01 -1.0609837706E-01 +H3 O1 6.7099944817E-04 +H3 6.7099944817E-04 6.7770388650E-04 +O4 H5 6.8341873357E-04 +O4 H6 5.0566655465E-02 +O4 5.1250074199E-02 5.1256778637E-02 +H5 O4 -6.7671429525E-04 +H5 -6.7671429525E-04 -6.7000985692E-04 +H6 O1 5.7623205285E-03 +H6 O4 -5.0559951027E-02 +H6 -4.4797630498E-02 -4.4790926060E-02 + +Atom A Atom B EhF_Y(A|B) EhF_Y(A)* EhF_Y(A) +------------------------------------------------------------------------ +O1 H2 5.9466330002E-03 +O1 H3 3.6342828629E-02 +O1 H6 -4.8986669104E-03 +O1 3.7390794719E-02 3.7389360101E-02 +H2 O1 -5.9480676177E-03 +H2 -5.9480676177E-03 -5.9495022353E-03 +H3 O1 -3.6344263246E-02 +H3 -3.6344263246E-02 -3.6345697864E-02 +O4 H5 -3.0101881552E-02 +O4 H6 4.3377262965E-02 +O4 1.3275381413E-02 1.3273946795E-02 +H5 O4 3.0100446935E-02 +H5 3.0100446935E-02 3.0099012317E-02 +H6 O1 4.8972322929E-03 +H6 O4 -4.3378697582E-02 +H6 -3.8481465289E-02 -3.8482899907E-02 + +Atom A Atom B EhF_Z(A|B) EhF_Z(A)* EhF_Z(A) +------------------------------------------------------------------------ +O1 H2 1.1041734708E-04 +O1 H3 1.9102235264E-04 +O1 H6 -4.9262186013E-03 +O1 -4.6247789016E-03 -4.6301087970E-03 +H2 O1 -1.1574724246E-04 +H2 -1.1574724246E-04 -1.2107713785E-04 +H3 O1 -1.9635224802E-04 +H3 -1.9635224802E-04 -2.0168214341E-04 +O4 H5 -5.3828412393E-02 +O4 H6 -1.4293103089E-02 +O4 -6.8121515482E-02 -6.8126845377E-02 +H5 O4 5.3823082497E-02 +H5 5.3823082497E-02 5.3817752602E-02 +H6 O1 4.9208887059E-03 +H6 O4 1.4287773193E-02 +H6 1.9208661899E-02 1.9203332004E-02 + +Interatomic Surface Contributions to Atomic Surface-Integrated Ehrenfest Forces: +------------------------------------------------------------------------------- + EhFs(A|B) = Contribution of Interatomic Surface (IAS) Between Atom A and Atom B + to Ehrenfest Force on Atom A + EhFs(A) = Total Ehrenfest Force on Surface of Atom A + +Atom A Atom B EhFs_X(A|B) EhFs_X(A) +------------------------------------------------------ +O1 H2 1.0615033953E-01 +O1 H3 -6.6976766103E-04 +O1 H6 -5.7459030885E-03 +O1 9.9734668780E-02 +H2 O1 -1.0615033953E-01 +H2 -1.0615033953E-01 +H3 O1 6.6976766103E-04 +H3 6.6976766103E-04 +O4 H5 6.7523536018E-04 +O4 H6 5.0586598376E-02 +O4 5.1261833736E-02 +H5 O4 -6.7523536018E-04 +H5 -6.7523536018E-04 +H6 O1 5.7459030885E-03 +H6 O4 -5.0586598376E-02 +H6 -4.4840695287E-02 + +Atom A Atom B EhFs_Y(A|B) EhFs_Y(A) +------------------------------------------------------ +O1 H2 5.9505363319E-03 +O1 H3 3.6333207804E-02 +O1 H6 -4.8670071056E-03 +O1 3.7416737030E-02 +H2 O1 -5.9505363319E-03 +H2 -5.9505363319E-03 +H3 O1 -3.6333207804E-02 +H3 -3.6333207804E-02 +O4 H5 -3.0135159099E-02 +O4 H6 4.3408890636E-02 +O4 1.3273731536E-02 +H5 O4 3.0135159099E-02 +H5 3.0135159099E-02 +H6 O1 4.8670071056E-03 +H6 O4 -4.3408890636E-02 +H6 -3.8541883530E-02 + +Atom A Atom B EhFs_Z(A|B) EhFs_Z(A) +------------------------------------------------------ +O1 H2 1.2766062687E-04 +O1 H3 2.0231021041E-04 +O1 H6 -4.9493411751E-03 +O1 -4.6193703378E-03 +H2 O1 -1.2766062687E-04 +H2 -1.2766062687E-04 +H3 O1 -2.0231021041E-04 +H3 -2.0231021041E-04 +O4 H5 -5.3879683614E-02 +O4 H6 -1.4276067001E-02 +O4 -6.8155750615E-02 +H5 O4 5.3879683614E-02 +H5 5.3879683614E-02 +H6 O1 4.9493411751E-03 +H6 O4 1.4276067001E-02 +H6 1.9225408176E-02 + +Interatomic Surface Contributions to Atomic Surface Electronic Virial Energies: +------------------------------------------------------------------------------ + Vs(A|B) = Contribution of Interatomic Surface (IAS) Between Atom A and Atom B + to Surface Electronic Virial Energy of Atom A + Vs(A) = Total Surface Electronic Virial Energy of Atom A +------------------------------------------------------ +Atom A Atom B Vs(A|B) Vs(A) +------------------------------------------------------ +O1 H2 -1.4678858084E-01 +O1 H3 -4.4580657036E-02 +O1 H6 -2.3038452901E-02 +O1 -2.1440769078E-01 +H2 O1 -4.7978624594E-02 +H2 -4.7978624594E-02 +H3 O1 -2.6157583994E-02 +H3 -2.6157583994E-02 +O4 H5 -7.9944306069E-02 +O4 H6 -1.0842153589E-01 +O4 -1.8836584196E-01 +H5 O4 -3.7592133729E-02 +H5 -3.7592133729E-02 +H6 O1 -1.2652212503E-02 +H6 O4 -2.3003099991E-02 +H6 -3.5655312493E-02 + +Atomic Electronic Spin Populations: +---------------------------------- + N_alpha(A) = Average number of Alpha electrons in Atom A + N_beta(A) = Average number of Beta electrons in Atom A + N_total(A) = N_alpha(A) + N_beta(A) + N_spin(A) = N_alpha(A) - N_beta(A) +-------------------------------------------------------------------------------- +Atom A N_alpha(A) N_beta(A) N_total(A) N_spin(A) +-------------------------------------------------------------------------------- +O1 4.5313396263E+00 4.5313396263E+00 9.0626792526E+00 0.0000000000E+00 +H2 2.1984512376E-01 2.1984512376E-01 4.3969024753E-01 0.0000000000E+00 +H3 2.4323664501E-01 2.4323664501E-01 4.8647329002E-01 0.0000000000E+00 +O4 4.5351445437E+00 4.5351445437E+00 9.0702890874E+00 0.0000000000E+00 +H5 2.4156737896E-01 2.4156737896E-01 4.8313475791E-01 0.0000000000E+00 +H6 2.2885958307E-01 2.2885958307E-01 4.5771916614E-01 0.0000000000E+00 +-------------------------------------------------------------------------------- +Total 9.9999929008E+00 9.9999929008E+00 1.9999985802E+01 0.0000000000E+00 + + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Total time for AIMSum = 0 sec (NProc = 2) diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.sumviz b/example_files/example_point_directory/WD0000.pointdir/WD0000.sumviz new file mode 100644 index 00000000..559c99e4 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.sumviz @@ -0,0 +1,10612 @@ +AIMSum (Version 19.10.12, Professional) +Copyright (c) 1997-2019 by Todd A. Keith +AIMSum is a component of the AIMAll package ( http://aim.tkgristmill.com ) + +TP: 64-bit Linux + +Licensed To: Paul Popelier at University of Manchester, UK + +Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + +For additional references see: http://aim.tkgristmill.com/references.html + +Wfn File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.wfn +Sum File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sum + +SumViz File: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000/WD_FSv2_small00000.sumviz + +Wfn Title: WD_FSv2_small00000 + +Total memory allocated for AIMSum = 0.370 Megabytes + +Atomic units (a.u.) used throughout, except where stated otherwise + +Model: Restricted B3LYP + +Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + +Nuclear Charges and Cartesian Coordinates: +------------------------------------------------------------------------------- +Atom Charge X Y Z +------------------------------------------------------------------------------- +O1 8.0 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 +H2 1.0 1.8348241400E+00 0.0000000000E+00 0.0000000000E+00 +H3 1.0 -4.1201946000E-01 1.9393356100E+00 0.0000000000E+00 +O4 8.0 -3.4515531500E+00 -2.6378481600E+00 -3.0319543200E+00 +H5 1.0 -3.5774553800E+00 -3.7188186500E+00 -4.6104015200E+00 +H6 1.0 -2.0847943500E+00 -1.3461249200E+00 -3.4671361200E+00 + +Some Atomic Properties: +---------------------- + q(A) = Net Charge of Atom A + L(A) = Lagrangian of Atom A = -(1/4) Times Atomic Integral of the Laplacian of the Electron Density + K(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + K_Scaled(A) = K(A) * E(Mol)/K(Mol) = Approximation to Virial-Based Total Energy of Atom A. + |Mu_Intra(A)| = Magnitude of Intraatomic Dipole Moment of Atom A +-------------------------------------------------------------------------------------------------- +Atom A q(A) L(A) K(A) K_Scaled(A) |Mu_Intra(A)| +-------------------------------------------------------------------------------------------------- +O1 -1.0626792526E+00 -3.9635229428E-05 7.5121441688E+01 -7.5718624848E+01 3.4998099636E-01 +H2 5.6030975247E-01 3.4244662574E-05 3.7749563384E-01 -3.8049656181E-01 1.7499180079E-01 +H3 5.1352670998E-01 1.5124721084E-05 3.7727703423E-01 -3.8027622443E-01 1.6806658017E-01 +O4 -1.0702890874E+00 -2.8933253567E-05 7.5082612692E+01 -7.5679487177E+01 3.0346371581E-01 +H5 5.1686524209E-01 1.7020786549E-05 3.8625367479E-01 -3.8932422542E-01 1.7966773986E-01 +H6 5.4228083386E-01 2.3364690007E-05 3.6960138318E-01 -3.7253955525E-01 1.6737926545E-01 +-------------------------------------------------------------------------------------------------- +Total 1.4198399999E-05 2.1186377219E-05 1.5171468211E+02 -1.5292074859E+02 + +1st Largest |L(A)| = 3.9635229428E-05, atom O1 +2nd Largest |L(A)| = 3.4244662574E-05, atom H2 + +Molecular charge q(Mol) from the wfn file: 0.0000000000E+00 +Molecular energy E(Mol) from the wfn file: -1.5292074575E+02 +Molecular virial ratio (-V(Mol)/T(Mol)) from the wfn file: 2.0079495700E+00 +Note. K_Scaled(A) = (1+V(Mol)/T(Mol))*K(A) = (E(Mol)/T(Mol))*K(A) + Only use K_Scaled(A) data with caution. + +N_AIMInt(SumA) = 19.999986 +N_Analytic(Mol) = 20.000000 + +G_AIMInt(SumA) = 151.714661 +G_Analytic(Mol) = 151.714680 + +K_AIMInt(SumA) = 151.714682 +K_Analytic(Mol) = 151.714680 + +L_AIMInt(SumA) = 0.000021 +L_Analytic(Mol) = 0.000000 + +VenT_AIMInt(SumA) = -432.588726 +VenT_Analytic(Mol) = -432.588827 + +Some Information About the Atomic Calculations: +---------------------------------------------- + Time(sec) = "Elapsed User Time", in Seconds, for Atom A by AIMInt and, if used, by TWOe + NProc = Number of Processors Used for AIMInt Job + BIM = Basin Integration Method + OAQ = Angular Quadrature Outside of Beta Sphere + ORQ = Multiple of Default for Radial Quadrature Outside of Beta Sphere + IAQ = Multiple of Default for Angular Quadrature Inside of Beta Sphere + IRQ = Multiple of Default for Radial Quadrature Inside of Beta Sphere + MIR = Maximum Integration Radius +------------------------------------------------------------------------------------------------------ +Atom A Time(sec) NProc BIM OAQ ORQ IAQ IRQ MIR +------------------------------------------------------------------------------------------------------ +O1 197 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +H2 51 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +H3 52 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +O4 205 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +H5 45 2 Proaim(5) 1800(GS4) Auto Auto Auto 13.00 +H6 117 2 Proaim(5) 4500(GS4) Auto Auto Auto 13.00 +------------------------------------------------------------------------------------------------------ +Total 667 +Note: Total wall clock time is less than total of atomic times if more than one atom + was calculated at a time + +Electron Density Critical Point Analysis of Molecular Structure: +--------------------------------------------------------------- + NACP = Nuclear Attractor Critical Point + NNACP = Non-Nuclear Attractor Critical Point + BCP = Bond Critical Point + RCP = Ring Critical Point + CCP = Cage Critical Point + Rho = Electron Density + GradRho = Gradient of Electron Density + HessRho_EigVals = Eigenvalues of the Hessian of Rho, Ascending Order + HessRho_EigVecs = Eigenvectors of the Hessian of Rho + DelSqRho = Laplacian of Rho = Trace of Hessian of Rho + Bond Ellipticity = (HessRho_EigVal(1) / HessRho_EigVal(2)) - 1 + V = Virial Field = Potential Energy Density = Trace of Stress Tensor + G = Lagrangian Form of Kinetic Energy Density + K = Hamiltonian Form of Kinetic Energy Density + L = K - G = Lagrangian Density = (-1/4)DelSqRho + Vnuc = Electrostatic Potential from Nuclei + Ven = Electron-nuclear attractive contribution to Virial Field V + Vrep = V - Ven = Repulsive contribution to Virial Field V + DelSqV = Laplacian of V + DelSqVen = Laplacian of Ven + DelSqVrep = Laplacian of Vrep + DelSqG = Laplacian of G + DelSqK = Laplacian of K + Stress_EigVals = Eigenvalues of Stress Tensor, Ascending Order + Stress_EigVecs = Eigenvectors of Stress Tensor + -DivStress = Ehrenfest Force Density = Minus Divergence of Stress Tensor + ESP = Total Electrostatic Potential + ESPe = Electrostatic Potential from Electrons + ESPn = Electrostatic Potential from Nuclei + BP = Bond Path + BPL = Bond Path Length + GBL = Geometric Bond Length + GBL_I = Distance Between Nuclear Attractors + GBL_II = Distance Between Nuclei + GBL_III = Sum of Distances Between BCP and Nuclear Attractors + GBL_IV = Sum of Distances Between BCP and Nuclei + +CP# 1 Coords = 4.83106480172134E-06 6.17318541519390E-06 -2.37941892024379E-07 + Type = (3,-3) NACP O1 + Rho = 2.9776892279E+02 Rho at Nucleus = 2.9776888862E+02 + GradRho = -9.8046570862E-15 -2.3092638912E-14 1.1102230246E-15 + HessRho_EigVals = -1.1113638602E+06 -1.1113484747E+06 -1.1113271278E+06 + HessRho_EigVec1 = -7.0202611254E-01 7.1214769258E-01 -2.2363503519E-03 + HessRho_EigVec2 = 7.1212528462E-01 7.0202389233E-01 6.3272110575E-03 + HessRho_EigVec3 = -6.0758801337E-03 -2.8493057511E-03 9.9997748232E-01 + DelSqRho = -3.3340394627E+06 + Bond Ellipticity = NA + V = -8.3364197085E+05 + G = 6.6052593980E+01 + K = 8.3357591826E+05 + L = 8.3350986566E+05 + Vnuc = 1.0200923270E+06 + Ven = -3.0375179335E+08 + Vrep = 3.0291815138E+08 + DelSqV = 9.3214531685E+10 + DelSqVen = 3.4010280765E+12 + DelSqVrep = -3.3078135449E+12 + DelSqG = 3.1113841803E+09 + DelSqK = -9.6325915865E+10 + Stress_EigVals = -2.7788556426E+05 -2.7787960647E+05 -2.7787680012E+05 + Stress_EigVec1 = -3.0651869346E-03 5.8877716151E-04 9.9999512897E-01 + Stress_EigVec2 = 7.4948728731E-01 6.6201598728E-01 1.9075480386E-03 + Stress_EigVec3 = -6.6201163946E-01 7.4948948353E-01 -2.4704837523E-03 + -DivStress = -1.4742174512E+05 -1.8845532385E+05 7.2775970526E+03 + ESP = -2.2321451825E+01 ESP at Nucleus = -2.2321452143E+01 + ESPe = -2.5260023198E+01 ESPe at Nucleus = -2.5260022880E+01 + ESPn = 2.9385713735E+00 ESPn at Nucleus = 2.9385707370E+00 + +CP# 2 Coords = 1.78694949883960E+00 1.36811138810035E-03 -8.19053322982093E-05 + Type = (3,-3) NACP H2 + Rho = 4.1919680020E-01 Rho at Nucleus = 4.1080604056E-01 + GradRho = -1.0608998353E-12 2.5213772042E-14 -1.6759597182E-15 + HessRho_EigVals = -8.2404349543E+00 -8.2257743275E+00 -6.6624325896E+00 + HessRho_EigVec1 = 1.6573568930E-02 9.9985043441E-01 -4.9422291773E-03 + HessRho_EigVec2 = -9.5113225733E-04 4.9586714832E-03 9.9998725338E-01 + HessRho_EigVec3 = 9.9986219659E-01 -1.6568656959E-02 1.0331728843E-03 + DelSqRho = -2.3128641871E+01 + Bond Ellipticity = NA + V = -5.8460218760E+00 + G = 3.1930704090E-02 + K = 5.8140911719E+00 + L = 5.7821604679E+00 + Vnuc = 2.7220353589E+01 + Ven = -1.1410685125E+01 + Vrep = 5.5646632490E+00 + DelSqV = 1.4236238486E+03 + DelSqVen = 6.2956980979E+02 + DelSqVrep = 7.9405403877E+02 + DelSqG = 1.0844192784E+02 + DelSqK = -1.5320657764E+03 + Stress_EigVals = -2.0873782612E+00 -2.0806908737E+00 -1.6779527412E+00 + Stress_EigVec1 = -1.0986955119E-03 -7.4711431710E-03 9.9997148704E-01 + Stress_EigVec2 = 2.4985681289E-02 9.9965970296E-01 7.4962661598E-03 + Stress_EigVec3 = 9.9968720538E-01 -2.4993204987E-02 9.1165002698E-04 + -DivStress = 2.3069167818E+01 -6.6764243387E-01 3.7097654790E-02 + ESP = -9.8948259077E-01 ESP at Nucleus = -9.9214869099E-01 + ESPe = -7.3305054347E+00 ESPe at Nucleus = -7.2035839459E+00 + ESPn = 6.3410228439E+00 ESPn at Nucleus = 6.2114352549E+00 + +CP# 3 Coords = -4.02053775082183E-01 1.89977937074723E+00 -9.25652530184300E-05 + Type = (3,-3) NACP H3 + Rho = 3.6426684099E-01 Rho at Nucleus = 3.5874231310E-01 + GradRho = 2.8298674168E-13 -1.1467773346E-12 -2.3440450969E-15 + HessRho_EigVals = -7.3078927769E+00 -7.2991210372E+00 -6.2166493211E+00 + HessRho_EigVec1 = 9.7311742668E-01 2.2873790253E-01 -2.6859743748E-02 + HessRho_EigVec2 = 2.6388942326E-02 5.1172036506E-03 9.9963865369E-01 + HessRho_EigVec3 = -2.2879269571E-01 9.7347459452E-01 1.0565112693E-03 + DelSqRho = -2.0823663135E+01 + Bond Ellipticity = NA + V = -5.2477376141E+00 + G = 2.0910915177E-02 + K = 5.2268266990E+00 + L = 5.2059157838E+00 + Vnuc = 3.0579118175E+01 + Ven = -1.1138958778E+01 + Vrep = 5.8912211639E+00 + DelSqV = 1.3125071005E+03 + DelSqVen = 6.3676925585E+02 + DelSqVrep = 6.7573784467E+02 + DelSqG = 1.0050735377E+02 + DelSqK = -1.4130144543E+03 + Stress_EigVals = -1.8446573163E+00 -1.8398913554E+00 -1.5631889425E+00 + Stress_EigVec1 = -1.4117322466E-02 -4.5756463715E-03 9.9988987627E-01 + Stress_EigVec2 = 9.7108283737E-01 2.3828355534E-01 1.4801020785E-02 + Stress_EigVec3 = -2.3832503891E-01 9.7118484889E-01 1.0794058721E-03 + -DivStress = -4.3439727470E+00 1.7219645642E+01 3.9637324842E-02 + ESP = -9.7626984993E-01 ESP at Nucleus = -9.7541162228E-01 + ESPe = -7.0410148306E+00 ESPe at Nucleus = -6.9454817500E+00 + ESPn = 6.0647449807E+00 ESPn at Nucleus = 5.9700701277E+00 + +CP# 4 Coords = -3.45154948273952E+00 -2.63784759178995E+00 -3.03196101280436E+00 + Type = (3,-3) NACP O4 + Rho = 2.9772712230E+02 Rho at Nucleus = 2.9772708976E+02 + GradRho = -7.4791034477E-11 3.2756068691E-11 -1.9964879749E-10 + HessRho_EigVals = -1.1111598966E+06 -1.1111452385E+06 -1.1111228751E+06 + HessRho_EigVec1 = 4.6542700672E-01 7.8970697622E-01 3.9967560986E-01 + HessRho_EigVec2 = -5.2964229860E-01 -1.1329018390E-01 8.4062141882E-01 + HessRho_EigVec3 = 7.0912392214E-01 -6.0293301945E-01 3.6553390692E-01 + DelSqRho = -3.3334280102E+06 + Bond Ellipticity = NA + V = -8.3348886975E+05 + G = 6.5933603348E+01 + K = 8.3342293614E+05 + L = 8.3335700254E+05 + Vnuc = 1.0453723707E+06 + Ven = -3.1123570766E+08 + Vrep = 3.1040221879E+08 + DelSqV = 9.3197271548E+10 + DelSqVen = 3.4846735432E+12 + DelSqVrep = -3.3914762716E+12 + DelSqG = 3.1106783931E+09 + DelSqK = -9.6307949941E+10 + Stress_EigVals = -2.7783461744E+05 -2.7782843741E+05 -2.7782581490E+05 + Stress_EigVec1 = 7.1115041378E-01 -6.0247616332E-01 3.6233625489E-01 + Stress_EigVec2 = -5.3897292700E-01 -1.3628406779E-01 8.3122490147E-01 + Stress_EigVec3 = -4.5141253078E-01 -7.8641536448E-01 -4.2163681239E-01 + -DivStress = -1.1192457492E+05 -1.7345763016E+04 2.0425393826E+05 + ESP = -2.2351383013E+01 ESP at Nucleus = -2.2351383307E+01 + ESPe = -2.5211093671E+01 ESPe at Nucleus = -2.5211091770E+01 + ESPn = 2.8597106583E+00 ESPn at Nucleus = 2.8597084626E+00 + +CP# 5 Coords = -3.57369724580578E+00 -3.69361256000922E+00 -4.57550538481864E+00 + Type = (3,-3) NACP H5 + Rho = 3.8886986468E-01 Rho at Nucleus = 3.8235504885E-01 + GradRho = 6.2493413222E-15 3.5594357323E-14 4.9296938059E-14 + HessRho_EigVals = -7.7412476756E+00 -7.7296066781E+00 -6.4761832530E+00 + HessRho_EigVec1 = 7.0091978902E-01 5.4927385422E-01 -4.5498316719E-01 + HessRho_EigVec2 = -7.0900189465E-01 6.0601708268E-01 -3.6063778072E-01 + HessRho_EigVec3 = 7.7638667861E-02 5.7536208475E-01 8.1420556906E-01 + DelSqRho = -2.1947037607E+01 + Bond Ellipticity = NA + V = -5.5377460934E+00 + G = 2.5493345848E-02 + K = 5.5122527475E+00 + L = 5.4867594017E+00 + Vnuc = 2.9159184886E+01 + Ven = -1.1339128281E+01 + Vrep = 5.8013821872E+00 + DelSqV = 1.3727117576E+03 + DelSqVen = 6.3995772727E+02 + DelSqVrep = 7.3275403035E+02 + DelSqG = 1.0481904556E+02 + DelSqK = -1.4775308032E+03 + Stress_EigVals = -1.9568016631E+00 -1.9512985908E+00 -1.6296458396E+00 + Stress_EigVec1 = 7.0299920037E-01 -6.1039466514E-01 3.6498010501E-01 + Stress_EigVec2 = 7.0623460037E-01 5.3867917126E-01 -4.5940988200E-01 + Stress_EigVec3 = 8.3814160591E-02 5.8072635830E-01 8.0977285906E-01 + -DivStress = -1.7272810174E+00 -1.1553167016E+01 -1.5985575873E+01 + ESP = -1.0140453762E+00 ESP at Nucleus = -1.0143109077E+00 + ESPe = -7.0311004614E+00 ESPe at Nucleus = -6.9237134439E+00 + ESPn = 6.0170550852E+00 ESPn at Nucleus = 5.9094025362E+00 + +CP# 6 Coords = -2.11594524428032E+00 -1.37617823864509E+00 -3.45909528774746E+00 + Type = (3,-3) NACP H6 + Rho = 3.7740877198E-01 Rho at Nucleus = 3.7087032484E-01 + GradRho = -1.5197861459E-09 -1.4630867316E-09 4.0289252967E-10 + HessRho_EigVals = -7.5031108475E+00 -7.4915260693E+00 -6.2421995685E+00 + HessRho_EigVec1 = -5.0088822177E-02 3.2985919193E-01 9.4270038898E-01 + HessRho_EigVec2 = -7.0493105398E-01 6.5696643828E-01 -2.6733370179E-01 + HessRho_EigVec3 = 7.0750499577E-01 6.7792920904E-01 -1.9962131273E-01 + DelSqRho = -2.1236836485E+01 + Bond Ellipticity = NA + V = -5.3585952314E+00 + G = 2.4693055034E-02 + K = 5.3339021764E+00 + L = 5.3092091213E+00 + Vnuc = 2.9538651809E+01 + Ven = -1.1148146305E+01 + Vrep = 5.7895510739E+00 + DelSqV = 1.3251634892E+03 + DelSqVen = 6.2730752068E+02 + DelSqVrep = 6.9785596856E+02 + DelSqG = 1.0116363399E+02 + DelSqK = -1.4263271232E+03 + Stress_EigVals = -1.8959437446E+00 -1.8908248049E+00 -1.5718266820E+00 + Stress_EigVec1 = -6.8563873943E-01 5.9109716995E-01 -4.2485721680E-01 + Stress_EigVec2 = -1.7545392754E-01 4.3224373791E-01 8.8452318814E-01 + Stress_EigVec3 = 7.0648102473E-01 6.8100623104E-01 -1.9265273156E-01 + -DivStress = 1.3812720251E+01 1.3330665563E+01 -3.5598743776E+00 + ESP = -1.0133453403E+00 ESP at Nucleus = -1.0133719432E+00 + ESPe = -7.8378326694E+00 ESPe at Nucleus = -7.7471305635E+00 + ESPn = 6.8244873291E+00 ESPn at Nucleus = 6.7337586203E+00 + +CP# 7 Coords = 1.45981863820774E+00 4.94078042779142E-03 -3.45698226804738E-04 + Type = (3,-1) BCP H2 O1 + Rho = 3.6302584371E-01 + GradRho = -5.4379515214E-16 1.8323016715E-17 1.4961989980E-17 + HessRho_EigVals = -1.7516928627E+00 -1.7139148283E+00 9.2153459216E-01 + HessRho_EigVec1 = 2.5710587397E-03 9.9999537324E-01 -1.6257815109E-03 + HessRho_EigVec2 = -2.6763502048E-04 1.6264749329E-03 9.9999864147E-01 + HessRho_EigVec3 = 9.9999665901E-01 -2.5706201308E-03 2.7181554479E-04 + DelSqRho = -2.5440730989E+00 + Bond Ellipticity = 2.2041955535E-02 + V = -7.9003174077E-01 + G = 7.7006733025E-02 + K = 7.1302500774E-01 + L = 6.3601827472E-01 + Vnuc = 1.0101412441E+01 + Ven = -3.6670737740E+00 + Vrep = 2.8770420332E+00 + DelSqV = 1.5210139136E+01 + DelSqVen = 2.5698731652E+01 + DelSqVrep = -1.0488592516E+01 + DelSqG = 5.3277732211E+00 + DelSqK = -2.0537912357E+01 + Stress_EigVals = -5.0216304291E-01 -4.8828874251E-01 2.0042004466E-01 + Stress_EigVec1 = -5.0657324892E-04 -4.0762894734E-03 9.9999156359E-01 + Stress_EigVec2 = 1.2047223992E-02 9.9991909717E-01 4.0820969297E-03 + Stress_EigVec3 = 9.9992730125E-01 -1.2049190238E-02 4.5742429336E-04 + -DivStress = 1.3071063976E+00 -1.6453505274E-02 1.0153857909E-03 + ESP = 1.8432459551E+00 + ESPe = -8.2581664859E+00 + ESPn = 1.0101412441E+01 + BPL = 1.7870149623E+00 = 3.2715356381E-01 + 1.4598613985E+00 + GBL_I = 1.7869451887E+00 + GBL_II = 1.8348241400E+00 + GBL_III = 1.7869726636E+00 = 3.2715047540E-01 + 1.4598221882E+00 + GBL_IV = 1.8348652478E+00 = 3.7503820764E-01 + 1.4598270402E+00 + 14 sample points along path from BCP to atom H2 + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4848185071E+00 4.8607692519E-03 -3.3775242137E-04 3.6331904265E-01 + 1.5098182445E+00 4.7471163123E-03 -3.2742513391E-04 3.6423442822E-01 + 1.5348177843E+00 4.5963605727E-03 -3.1457895366E-04 3.6586056057E-01 + 1.5598170662E+00 4.4078071113E-03 -2.9925871569E-04 3.6832832281E-01 + 1.5848160419E+00 4.1824340225E-03 -2.8160368876E-04 3.7179183799E-01 + 1.6098146826E+00 3.9226598111E-03 -2.6182929091E-04 3.7638885781E-01 + 1.6348129788E+00 3.6317173424E-03 -2.4018751906E-04 3.8217982955E-01 + 1.6598109359E+00 3.3130573503E-03 -2.1693261327E-04 3.8907158652E-01 + 1.6848085682E+00 2.9699384972E-03 -1.9230026108E-04 3.9674031288E-01 + 1.7098058936E+00 2.6052190942E-03 -1.6650075374E-04 4.0457706580E-01 + 1.7348029308E+00 2.2213069912E-03 -1.3972536759E-04 4.1168400444E-01 + 1.7597996980E+00 1.8202489798E-03 -1.1217544623E-04 4.1694551314E-01 + 1.7869494988E+00 1.3681113881E-03 -8.1905332297E-05 4.1919680020E-01 + 60 sample points along path from BCP to atom O1 + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4348186899E+00 4.9906092716E-03 -3.5140131613E-04 3.6331192517E-01 + 1.4098187024E+00 5.0142788946E-03 -3.5505043980E-04 3.6417371975E-01 + 1.3848187032E+00 5.0147644393E-03 -3.5676559929E-04 3.6563652464E-01 + 1.3598187115E+00 4.9951773596E-03 -3.5669776631E-04 3.6774373721E-01 + 1.3348187401E+00 4.9577389901E-03 -3.5494662742E-04 3.7054789979E-01 + 1.3098187984E+00 4.9040248620E-03 -3.5157508904E-04 3.7410425009E-01 + 1.2848188942E+00 4.8351411392E-03 -3.4661900246E-04 3.7846661334E-01 + 1.2598190340E+00 4.7518756038E-03 -3.4009598782E-04 3.8368509189E-01 + 1.2348192241E+00 4.6548091479E-03 -3.3201223822E-04 3.8980494558E-01 + 1.2098194701E+00 4.5443895951E-03 -3.2236714972E-04 3.9686615157E-01 + 1.1848197775E+00 4.4209762956E-03 -3.1115612475E-04 4.0490327546E-01 + 1.1598201515E+00 4.2848643752E-03 -2.9837199915E-04 4.1394541752E-01 + 1.1348205974E+00 4.1362957829E-03 -2.8400548261E-04 4.2401609914E-01 + 1.1098211201E+00 3.9754623352E-03 -2.6804490498E-04 4.3513302540E-01 + 1.0848217248E+00 3.8025044643E-03 -2.5047547821E-04 4.4730770835E-01 + 1.0598224169E+00 3.6175084361E-03 -2.3127822702E-04 4.6054497050E-01 + 1.0348232020E+00 3.4205043401E-03 -2.1042870999E-04 4.7484237569E-01 + 1.0098240864E+00 3.2114670514E-03 -1.8789564159E-04 4.9018965839E-01 + 9.8482507653E-01 2.9903225587E-03 -1.6363953200E-04 5.0656824488E-01 + 9.5982617949E-01 2.7569625051E-03 -1.3761148479E-04 5.2395098031E-01 + 9.3482740260E-01 2.5112704937E-03 -1.0975233538E-04 5.4230219477E-01 + 9.0982875298E-01 2.2531646817E-03 -7.9992382330E-05 5.6157825756E-01 + 8.8483023686E-01 1.9826624229E-03 -4.8252068110E-05 5.8172878252E-01 + 8.5983185827E-01 1.6999741688E-03 -1.4444118337E-05 6.0269865783E-01 + 8.3483361713E-01 1.4056353577E-03 2.1522135148E-05 6.2443108422E-01 + 8.0983550645E-01 1.1006862282E-03 5.9733225813E-05 6.4687182145E-01 + 7.8483750860E-01 7.8690967962E-04 1.0025940448E-04 6.6997487914E-01 + 7.5983959061E-01 4.6713514673E-04 1.4313595831E-04 6.9370997108E-01 + 7.3484169914E-01 1.4560978660E-04 1.8833548100E-04 7.1807223887E-01 + 7.0984375640E-01 -1.7157645854E-04 2.3572792456E-04 7.4309513510E-01 + 6.8484565973E-01 -4.7605377179E-04 2.8502476152E-04 7.6886810205E-01 + 6.5984728920E-01 -7.5681599688E-04 3.3570389745E-04 7.9556203915E-01 + 6.3484852901E-01 -1.0001221337E-03 3.8691491021E-04 8.2346788463E-01 + 6.0984930704E-01 -1.1899575824E-03 4.3737379218E-04 8.5305742442E-01 + 5.8484964886E-01 -1.3094874684E-03 4.8527894211E-04 8.8508125178E-01 + 5.5984972333E-01 -1.3439217116E-03 5.2831828959E-04 9.2072718715E-01 + 5.3484983364E-01 -1.2847368269E-03 5.6387091134E-04 9.6187376623E-01 + 5.0985031359E-01 -1.1340219499E-03 5.8947193783E-04 1.0114874337E+00 + 4.8485136074E-01 -9.0644698128E-04 6.0344395167E-04 1.0742279248E+00 + 4.5985292826E-01 -6.2673534647E-04 6.0538589780E-04 1.1573427663E+00 + 4.3485477125E-01 -3.2334739849E-04 5.9621127679E-04 1.2719499722E+00 + 4.0985659667E-01 -2.1840110899E-05 5.7773093243E-04 1.4348383236E+00 + 3.8485818821E-01 2.5896110537E-04 5.5207278375E-04 1.6709890948E+00 + 3.5985944422E-01 5.0743279536E-04 5.2123280568E-04 2.0172038037E+00 + 3.3486035414E-01 7.1762719300E-04 4.8685847442E-04 2.5275822981E+00 + 3.0986095953E-01 8.8729753688E-04 4.5021227374E-04 3.2821323584E+00 + 2.8486132417E-01 1.0163539623E-03 4.1222318652E-04 4.4002647509E+00 + 2.5986151713E-01 1.1059646927E-03 3.7355895528E-04 6.0607355281E+00 + 2.3486160389E-01 1.1581013547E-03 3.3468887690E-04 8.5282540964E+00 + 2.0986164163E-01 1.1751483004E-03 2.9593459488E-04 1.2186468976E+01 + 1.8486167789E-01 1.1592778463E-03 2.5751869496E-04 1.7586011696E+01 + 1.5986175355E-01 1.1116898305E-03 2.1961491112E-04 2.5543717051E+01 + 1.3486190859E-01 1.0324319171E-03 1.8238128810E-04 3.7336483978E+01 + 1.0986218316E-01 9.2144056527E-04 1.4594931132E-04 5.4896134434E+01 + 8.4862615254E-02 7.7910271181E-04 1.1041493676E-04 8.0878018163E+01 + 5.9863255360E-02 6.0384183434E-04 7.5926627722E-05 1.1963529154E+02 + 3.4864172533E-02 3.9257610396E-04 4.2679840036E-05 1.7734079267E+02 + 9.8655369403E-03 1.3387091277E-04 1.1189178036E-05 2.6377723596E+02 + 4.8310648011E-06 6.1731854150E-06 -2.3794189202E-07 2.9776892279E+02 + 439 sample points along IAS +EV1 path from BCP + 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 3.6302584371E-01 + 1.4601886240E+00 3.2437642476E-02 -3.8987089288E-04 3.6236499247E-01 + 1.4610745187E+00 5.7421464196E-02 -4.2885181733E-04 3.6062826986E-01 + 1.4624756103E+00 8.2381712264E-02 -4.6666213660E-04 3.5783716344E-01 + 1.4643803040E+00 1.0730861183E-01 -5.0328536932E-04 3.5403265628E-01 + 1.4667739925E+00 1.3219334089E-01 -5.3871367126E-04 3.4926815940E-01 + 1.4696400047E+00 1.5702813175E-01 -5.7294452657E-04 3.4360759041E-01 + 1.4729606217E+00 1.8180626189E-01 -6.0597887215E-04 3.3712328766E-01 + 1.4767180687E+00 2.0652194732E-01 -6.3781951720E-04 3.2989390879E-01 + 1.4808953867E+00 2.3117016594E-01 -6.6846970735E-04 3.2200242753E-01 + 1.4854771028E+00 2.5574644593E-01 -6.9793188069E-04 3.1353429825E-01 + 1.4904496478E+00 2.8024665582E-01 -7.2620669743E-04 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-7.9810736031E-01 -6.8197752388E+00 4.4566035695E-09 + 7.5535590468E+00 -8.0124581284E-01 -6.8367749010E+00 4.2687328599E-09 + 7.5716122797E+00 -8.0438469029E-01 -6.8537816121E+00 4.0898763119E-09 + 7.5896591900E+00 -8.0752350709E-01 -6.8707950436E+00 3.9195709963E-09 + 7.6077001885E+00 -8.1066176356E-01 -6.8878148472E+00 3.7573780658E-09 + 7.6257357083E+00 -8.1379894639E-01 -6.9048406542E+00 3.6028815274E-09 + 7.6437662040E+00 -8.1693452906E-01 -6.9218720764E+00 3.4556870745E-09 + 7.6617921518E+00 -8.2006797252E-01 -6.9389087055E+00 3.3154209769E-09 + 7.6798140488E+00 -8.2319872568E-01 -6.9559501142E+00 3.1817290247E-09 + 7.6978324127E+00 -8.2632622621E-01 -6.9729958556E+00 3.0542755258E-09 + 7.7158477810E+00 -8.2944990121E-01 -6.9900454643E+00 2.9327423508E-09 + 7.7338607105E+00 -8.3256916800E-01 -7.0070984565E+00 2.8168280279E-09 + 7.7518717765E+00 -8.3568343503E-01 -7.0241543305E+00 2.7062468807E-09 + 7.7698815719E+00 -8.3879210273E-01 -7.0412125676E+00 2.6007282104E-09 + 7.7878907063E+00 -8.4189456450E-01 -7.0582726322E+00 2.5000155183E-09 + 7.8058998049E+00 -8.4499020774E-01 -7.0753339732E+00 2.4038657682E-09 + 7.8239095073E+00 -8.4807841488E-01 -7.0923960244E+00 2.3120486844E-09 + 7.8419204666E+00 -8.5115856451E-01 -7.1094582053E+00 2.2243460870E-09 + 7.8599333478E+00 -8.5423003254E-01 -7.1265199224E+00 2.1405512593E-09 + 7.8779488265E+00 -8.5729219336E-01 -7.1435805697E+00 2.0604683482E-09 + 7.8959675877E+00 -8.6034442111E-01 -7.1606395305E+00 1.9839117950E-09 + 7.9139903238E+00 -8.6338609090E-01 -7.1776961777E+00 1.9107057947E-09 + 7.9320177336E+00 -8.6641658014E-01 -7.1947498758E+00 1.8406837836E-09 + 7.9500505203E+00 -8.6943526976E-01 -7.2117999813E+00 1.7736879528E-09 + 7.9680893900E+00 -8.7244154560E-01 -7.2288458450E+00 1.7095687866E-09 + 7.9861350498E+00 -8.7543479972E-01 -7.2458868124E+00 1.6481846251E-09 + 8.0041882064E+00 -8.7841443167E-01 -7.2629222257E+00 1.5894012487E-09 + 8.0222495640E+00 -8.8137984990E-01 -7.2799514250E+00 1.5330914847E-09 + 8.0403198228E+00 -8.8433047297E-01 -7.2969737498E+00 1.4791348341E-09 + 8.0583996769E+00 -8.8726573092E-01 -7.3139885405E+00 1.4274171172E-09 + 8.0764898130E+00 -8.9018506648E-01 -7.3309951398E+00 1.3778301387E-09 + 8.0945909083E+00 -8.9308793636E-01 -7.3479928942E+00 1.3302713692E-09 + 8.1127036286E+00 -8.9597381237E-01 -7.3649811559E+00 1.2846436442E-09 + 8.1308286274E+00 -8.9884218267E-01 -7.3819592837E+00 1.2408548779E-09 + 8.1489665434E+00 -9.0169255279E-01 -7.3989266448E+00 1.1988177928E-09 + 8.1671179993E+00 -9.0452444670E-01 -7.4158826164E+00 1.1584496633E-09 + 8.1852836002E+00 -9.0733740784E-01 -7.4328265867E+00 1.1196720725E-09 + 8.2034639325E+00 -9.1013099998E-01 -7.4497579569E+00 1.0824106818E-09 + 8.2216595620E+00 -9.1290480810E-01 -7.4666761420E+00 1.0465950132E-09 + 8.2398710328E+00 -9.1565843917E-01 -7.4835805727E+00 1.0121582422E-09 + 8.2471601743E+00 -9.1675415828E-01 -7.4903383693E+00 9.9875531927E-10 + +CP# 8 Coords = -3.09106300456900E-01 1.48623716250898E+00 -3.41469174733991E-04 + Type = (3,-1) BCP H3 O1 + Rho = 2.9585367992E-01 + GradRho = -4.5102810375E-17 2.2551405188E-17 1.2143064332E-17 + HessRho_EigVals = -1.1921128388E+00 -1.1630941174E+00 7.7186697001E-01 + HessRho_EigVec1 = 9.7812567204E-01 2.0780509739E-01 -9.3386935236E-03 + HessRho_EigVec2 = 9.0972734085E-03 2.1174142603E-03 9.9995637714E-01 + HessRho_EigVec3 = -2.0781580621E-01 9.7816796004E-01 -1.8063745975E-04 + DelSqRho = -1.5833399861E+00 + Bond Ellipticity = 2.4949590001E-02 + V = -5.2369893793E-01 + G = 6.3931970696E-02 + K = 4.5976696723E-01 + L = 3.9583499653E-01 + Vnuc = 9.4752604254E+00 + Ven = -2.8032906650E+00 + Vrep = 2.2795917271E+00 + DelSqV = 3.1853751837E+00 + DelSqVen = 1.5002558710E+01 + DelSqVrep = -1.1817183527E+01 + DelSqG = 3.1903740932E+00 + DelSqK = -6.3757492769E+00 + Stress_EigVals = -3.4896113158E-01 -3.3802807461E-01 1.6329026826E-01 + Stress_EigVec1 = -9.7006493300E-03 -2.2609337550E-03 9.9995039156E-01 + Stress_EigVec2 = 9.7549262562E-01 2.1980657021E-01 9.9603740980E-03 + Stress_EigVec3 = -2.1981818569E-01 9.7554085505E-01 7.3257747012E-05 + -DivStress = -3.1474558027E-01 1.3974413706E+00 6.8369244266E-04 + ESP = 1.3525524319E+00 + ESPe = -8.1227079935E+00 + ESPn = 9.4752604254E+00 + BPL = 1.9420058379E+00 = 4.2386968280E-01 + 1.5181361551E+00 + GBL_I = 1.9418520370E+00 + GBL_II = 1.9826201461E+00 + GBL_III = 1.9418946931E+00 = 4.2385900130E-01 + 1.5180356918E+00 + GBL_IV = 1.9826797927E+00 = 4.6463904068E-01 + 1.5180407520E+00 + 18 sample points along path from BCP to atom H3 + -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 2.9585367992E-01 + -3.1431287013E-01 1.5106889840E+00 -3.4516643026E-04 2.9608863397E-01 + -3.1954327293E-01 1.5351357184E+00 -3.4714843160E-04 2.9677110966E-01 + -3.2480130396E-01 1.5595765251E+00 -3.4719078941E-04 2.9787677281E-01 + -3.3009098894E-01 1.5840105000E+00 -3.4505811692E-04 2.9940057598E-01 + -3.3541712531E-01 1.6084365541E+00 -3.4046190744E-04 3.0136622972E-01 + -3.4078435058E-01 1.6328536112E+00 -3.3312150709E-04 3.0383437058E-01 + -3.4619599842E-01 1.6572608598E+00 -3.2283850331E-04 3.0690542568E-01 + -3.5165318211E-01 1.6816579660E+00 -3.0955660384E-04 3.1071197317E-01 + -3.5715459174E-01 1.7060451362E+00 -2.9337544862E-04 3.1539539090E-01 + -3.6269703574E-01 1.7304230119E+00 -2.7451626136E-04 3.2106357444E-01 + -3.6827633119E-01 1.7547924786E+00 -2.5326498828E-04 3.2773095878E-01 + -3.7388811235E-01 1.7791544836E+00 -2.2992102550E-04 3.3524884470E-01 + -3.7952835350E-01 1.8035099139E+00 -2.0476522923E-04 3.4324205215E-01 + -3.8519361003E-01 1.8278595362E+00 -1.7804819086E-04 3.5107484689E-01 + -3.9088105877E-01 1.8522039832E+00 -1.4999720866E-04 3.5787100317E-01 + -3.9658838289E-01 1.8765437772E+00 -1.2085545647E-04 3.6260515640E-01 + -4.0205377510E-01 1.8997793708E+00 -9.2565252921E-05 3.6426684099E-01 + 62 sample points along path from BCP to atom O1 + -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 2.9585367992E-01 + -3.0392148053E-01 1.4617807201E+00 -3.3616421729E-04 2.9610150920E-01 + -2.9875684326E-01 1.4373200080E+00 -3.2932604012E-04 2.9687208676E-01 + -2.9361193474E-01 1.4128551390E+00 -3.2094755211E-04 2.9820607477E-01 + -2.8848596120E-01 1.3883862962E+00 -3.1104996975E-04 3.0014264900E-01 + -2.8337839380E-01 1.3639136054E+00 -2.9963595777E-04 3.0271859942E-01 + -2.7828879616E-01 1.3394371718E+00 -2.8670176137E-04 3.0596822251E-01 + -2.7321676155E-01 1.3149570936E+00 -2.7224149295E-04 3.0992362899E-01 + -2.6816188207E-01 1.2904734682E+00 -2.5624920338E-04 3.1461521105E-01 + -2.6312373597E-01 1.2659863950E+00 -2.3871968135E-04 3.2007210768E-01 + -2.5810188629E-01 1.2414959756E+00 -2.1964841251E-04 3.2632257210E-01 + -2.5309588696E-01 1.2170023127E+00 -1.9903094481E-04 3.3339418581E-01 + -2.4810529387E-01 1.1925055074E+00 -1.7686180963E-04 3.4131388928E-01 + -2.4312967909E-01 1.1680056569E+00 -1.5313309382E-04 3.5010781425E-01 + -2.3816864721E-01 1.1435028508E+00 -1.2783272754E-04 3.5980091420E-01 + -2.3322185242E-01 1.1189971682E+00 -1.0094253566E-04 3.7041639873E-01 + -2.2828901582E-01 1.0944886739E+00 -7.2436089348E-05 3.8197498749E-01 + -2.2336994157E-01 1.0699774156E+00 -4.2276386350E-05 3.9449401012E-01 + -2.1846453140E-01 1.0454634212E+00 -1.0413382348E-05 4.0798639132E-01 + -2.1357279603E-01 1.0209466968E+00 2.3218607729E-05 4.2245957482E-01 + -2.0869486248E-01 9.9642722518E-01 5.8703617751E-05 4.3791445641E-01 + -2.0383097547E-01 9.7190496624E-01 9.6146816493E-05 4.5434441411E-01 + -1.9898149085E-01 9.4737985834E-01 1.3567731499E-04 4.7173454215E-01 + -1.9414685798E-01 9.2285182213E-01 1.7745088950E-04 4.9006121420E-01 + -1.8932758693E-01 8.9832076730E-01 2.2165242921E-04 5.0929211873E-01 + -1.8452419495E-01 8.7378660320E-01 2.6849777804E-04 5.2938692564E-01 + -1.7973712443E-01 8.4924925497E-01 3.1823441748E-04 5.5029875709E-01 + -1.7496662243E-01 8.2470868678E-01 3.7114009510E-04 5.7197664949E-01 + -1.7021256877E-01 8.0016493458E-01 4.2751798640E-04 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1.0837410061E+00 + -9.6042716169E-02 4.3259893733E-01 1.3817434057E-03 1.1867003993E+00 + -9.0479813958E-02 4.0822572905E-01 1.3555790103E-03 1.3317645177E+00 + -8.4892646201E-02 3.8385809445E-01 1.3119128046E-03 1.5409014864E+00 + -7.9302636328E-02 3.5949113989E-01 1.2544644230E-03 1.8465330308E+00 + -7.3724358526E-02 3.3512152387E-01 1.1866443217E-03 2.2962845282E+00 + -6.8166899214E-02 3.1074717443E-01 1.1112653082E-03 2.9603826883E+00 + -6.2635515198E-02 2.8636691188E-01 1.0305168045E-03 3.9433374991E+00 + -5.7132905948E-02 2.6198015151E-01 9.4605469579E-04 5.4016536537E+00 + -5.1660002735E-02 2.3758671603E-01 8.5911260368E-04 7.5683318097E+00 + -4.6216525689E-02 2.1318670272E-01 7.7059636614E-04 1.0783576786E+01 + -4.0801640702E-02 1.8878033156E-01 6.8116159988E-04 1.5535542927E+01 + -3.5414808038E-02 1.6436775512E-01 5.9128790692E-04 2.2536595544E+01 + -3.0056360262E-02 1.3994893294E-01 5.0134969192E-04 3.2885111991E+01 + -2.4726990279E-02 1.1552374723E-01 4.1165546699E-04 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1.3196244816E-09 + -2.0126215337E+00 8.2098680143E+00 -7.6047756479E+00 1.2845742070E-09 + -2.0146373391E+00 8.2305356101E+00 -7.6186963758E+00 1.2505391585E-09 + -2.0166171678E+00 8.2512352291E+00 -7.6325746220E+00 1.2174805551E-09 + -2.0185616884E+00 8.2719661217E+00 -7.6464111176E+00 1.1853616478E-09 + -2.0204715853E+00 8.2927275301E+00 -7.6602066207E+00 1.1541475981E-09 + -2.0223475569E+00 8.3135186908E+00 -7.6739619133E+00 1.1238053639E-09 + -2.0241903127E+00 8.3343388363E+00 -7.6876777986E+00 1.0943035916E-09 + -2.0260005719E+00 8.3551871979E+00 -7.7013550977E+00 1.0656125148E-09 + -2.0277790605E+00 8.3760630068E+00 -7.7149946477E+00 1.0377038591E-09 + -2.0295265102E+00 8.3969654965E+00 -7.7285972982E+00 1.0105507524E-09 + -2.0302169637E+00 8.4053337919E+00 -7.7340282190E+00 9.9989529695E-10 + +CP# 9 Coords = -1.33293579891882E+00 -9.68952112114532E-01 -2.00782008687902E+00 + Type = (3,-1) BCP O1 H6 + Rho = 1.3899231270E-02 + GradRho = -2.0816681712E-17 -1.2143064332E-17 -1.5612511284E-17 + HessRho_EigVals = -1.5208937504E-02 -1.0549985214E-02 8.4441695833E-02 + HessRho_EigVec1 = -7.2574215521E-01 6.5781817636E-01 2.0142882366E-01 + HessRho_EigVec2 = 4.0186043955E-01 6.4299374728E-01 -6.5197180007E-01 + HessRho_EigVec3 = 5.5839637469E-01 3.9221714371E-01 7.3099876943E-01 + DelSqRho = 5.8682773115E-02 + Bond Ellipticity = 4.4160747097E-01 + V = -8.7706534134E-03 + G = 1.1720673346E-02 + K = -2.9500199328E-03 + L = -1.4670693279E-02 + Vnuc = 7.2058283645E+00 + Ven = -1.0015547493E-01 + Vrep = 9.1384821515E-02 + DelSqV = -6.4466659104E-02 + DelSqVen = -4.2285799102E-01 + DelSqVrep = 3.5839133192E-01 + DelSqG = 7.2758987382E-02 + DelSqK = -8.2923282775E-03 + Stress_EigVals = -4.8315438252E-03 -4.6022549534E-03 6.6314536528E-04 + Stress_EigVec1 = -6.4185497006E-01 7.6072283160E-01 9.6555532719E-02 + Stress_EigVec2 = 5.6321966119E-01 5.5312861569E-01 -6.1386671824E-01 + Stress_EigVec3 = 5.2039005627E-01 3.3963142963E-01 7.8348240653E-01 + -DivStress = -3.0297258411E-04 5.6525203479E-05 -1.5161737571E-03 + ESP = 2.6387602896E-02 + ESPe = -7.1794407616E+00 + ESPn = 7.2058283645E+00 + BPL = 4.4669620391E+00 = 2.5998072572E+00 + 1.8671547819E+00 + GBL_I = 4.2821100898E+00 + GBL_II = 4.2637369357E+00 + GBL_III = 4.2960584385E+00 = 2.5974894470E+00 + 1.6985689914E+00 + GBL_IV = 4.2818701649E+00 = 2.5974848490E+00 + 1.6843853159E+00 + 105 sample points along path from BCP to atom O1 + -1.3329357989E+00 -9.6895211211E-01 -2.0078200869E+00 1.3899231270E-02 + -1.3189862448E+00 -9.5914644157E-01 -1.9895373435E+00 1.3925603031E-02 + -1.3050577861E+00 -9.4934097750E-01 -1.9712384133E+00 1.4004743491E-02 + -1.2911514617E+00 -9.3953680033E-01 -1.9529219675E+00 1.4136893486E-02 + -1.2772676172E+00 -9.2973498982E-01 -1.9345872109E+00 1.4322564883E-02 + -1.2634065772E+00 -9.1993660239E-01 -1.9162333803E+00 1.4562541383E-02 + -1.2495686327E+00 -9.1014266488E-01 -1.8978597579E+00 1.4857879886E-02 + -1.2357540367E+00 -9.0035416753E-01 -1.8794656781E+00 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6.3057901972E+00 1.8781579726E-09 + -3.9067773138E+00 -7.1890542700E+00 6.3254713489E+00 1.7688236988E-09 + -3.9129224709E+00 -7.2031796001E+00 6.3451617546E+00 1.6656477027E-09 + -3.9190628643E+00 -7.2172937845E+00 6.3648616365E+00 1.5683025783E-09 + -3.9251983654E+00 -7.2313965463E+00 6.3845712208E+00 1.4764771261E-09 + -3.9313288440E+00 -7.2454876026E+00 6.4042907376E+00 1.3898756152E-09 + -3.9374541686E+00 -7.2595666638E+00 6.4240204211E+00 1.3082170760E-09 + -3.9435742062E+00 -7.2736334342E+00 6.4437605094E+00 1.2312346218E-09 + -3.9496888229E+00 -7.2876876114E+00 6.4635112446E+00 1.1586747990E-09 + -3.9557978834E+00 -7.3017288865E+00 6.4832728728E+00 1.0902969643E-09 + -3.9619012514E+00 -7.3157569438E+00 6.5030456439E+00 1.0258726880E-09 + -3.9649507578E+00 -7.3227659154E+00 6.5129362873E+00 9.9507494840E-10 + +CP# 10 Coords = -3.54563244590589E+00 -3.47242571764331E+00 -4.25853502312544E+00 + Type = (3,-1) BCP O4 H5 + Rho = 3.2404573413E-01 + GradRho = -3.6030206596E-15 1.8223270115E-15 3.4794216119E-15 + HessRho_EigVals = -1.3934046226E+00 -1.3591964436E+00 8.0562980294E-01 + HessRho_EigVec1 = 7.0282155357E-01 5.5912827664E-01 -4.3979248981E-01 + HessRho_EigVec2 = -7.0833635124E-01 6.0705881252E-01 -3.6019329761E-01 + HessRho_EigVec3 = 6.5585648868E-02 5.6467262054E-01 8.2270490109E-01 + DelSqRho = -1.9469712633E+00 + Bond Ellipticity = 2.5167943335E-02 + V = -6.2903020670E-01 + G = 7.1143695441E-02 + K = 5.5788651125E-01 + L = 4.8674281581E-01 + Vnuc = 9.5592919657E+00 + Ven = -3.0976477828E+00 + Vrep = 2.4686175761E+00 + DelSqV = 8.5535492072E+00 + DelSqVen = 1.8611666754E+01 + DelSqVrep = -1.0058117547E+01 + DelSqG = 3.8645024043E+00 + DelSqK = -1.2418051611E+01 + Stress_EigVals = -4.0603123562E-01 -3.9358885074E-01 1.7058987966E-01 + Stress_EigVec1 = 7.0622945296E-01 -6.0837432521E-01 3.6210584115E-01 + Stress_EigVec2 = 7.0418949596E-01 5.5074014936E-01 -4.4810985445E-01 + Stress_EigVec3 = 7.3192305281E-02 5.7145950714E-01 8.1735972383E-01 + -DivStress = -1.1318196492E-01 -8.8042919335E-01 -1.2582629542E+00 + ESP = 1.4861353316E+00 + ESPe = -8.0731566341E+00 + ESPn = 9.5592919657E+00 + BPL = 1.8741575623E+00 = 1.4866183058E+00 + 3.8753925651E-01 + GBL_I = 1.8740568221E+00 + GBL_II = 1.9172491061E+00 + GBL_III = 1.8740909908E+00 = 1.4865584600E+00 + 3.8753253079E-01 + GBL_IV = 1.9172979293E+00 = 1.4865634312E+00 + 4.3073449812E-01 + 61 sample points along path from BCP to atom O4 + -3.5456324459E+00 -3.4724257176E+00 -4.2585350231E+00 3.2404573413E-01 + -3.5440001748E+00 -3.4583155961E+00 -4.2379622226E+00 3.2430352862E-01 + -3.5423815251E+00 -3.4442178795E+00 -4.2173798436E+00 3.2510425688E-01 + -3.5407756077E+00 -3.4301318019E+00 -4.1967885004E+00 3.2649326798E-01 + -3.5391814890E+00 -3.4160565450E+00 -4.1761888425E+00 3.2851783900E-01 + -3.5375985662E+00 -3.4019915832E+00 -4.1555812910E+00 3.3122407130E-01 + -3.5360264060E+00 -3.3879365394E+00 -4.1349661501E+00 3.3465534548E-01 + -3.5344646700E+00 -3.3738911177E+00 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-1.1983092766E+01 -6.1733648418E+00 1.7971399322E-09 + 8.8358538166E-01 -1.2005160613E+01 -6.1798455244E+00 1.7249103500E-09 + 8.9340842485E-01 -1.2027227140E+01 -6.1862934755E+00 1.6560551179E-09 + 9.0325663951E-01 -1.2049292136E+01 -6.1927081838E+00 1.5904009232E-09 + 9.1313065180E-01 -1.2071355383E+01 -6.1990891576E+00 1.5277836213E-09 + 9.2303107669E-01 -1.2093416661E+01 -6.2054359257E+00 1.4680477564E-09 + 9.3295851660E-01 -1.2115475741E+01 -6.2117480393E+00 1.4110461083E-09 + 9.4291356006E-01 -1.2137532390E+01 -6.2180250722E+00 1.3566392610E-09 + 9.5289678041E-01 -1.2159586374E+01 -6.2242666231E+00 1.3046951926E-09 + 9.6290873448E-01 -1.2181637450E+01 -6.2304723156E+00 1.2550888874E-09 + 9.7294996130E-01 -1.2203685376E+01 -6.2366418002E+00 1.2077019665E-09 + 9.8302098085E-01 -1.2225729905E+01 -6.2427747544E+00 1.1624223375E-09 + 9.9312229284E-01 -1.2247770788E+01 -6.2488708845E+00 1.1191438622E-09 + 1.0032543755E+00 -1.2269807773E+01 -6.2549299258E+00 1.0777660412E-09 + 1.0134176846E+00 -1.2291840609E+01 -6.2609516438E+00 1.0381937148E-09 + 1.0236126521E+00 -1.2313869043E+01 -6.2669358347E+00 1.0003367792E-09 + 1.0246339060E+00 -1.2316071634E+01 -6.2675321829E+00 9.9664210735E-10 + +CP# 11 Coords = -2.38441027460421E+00 -1.63229214229009E+00 -3.37984583537715E+00 + Type = (3,-1) BCP H6 O4 + Rho = 3.1656981986E-01 + GradRho = -1.5265566589E-16 2.8145888398E-16 -1.4528309111E-16 + HessRho_EigVals = -1.3783000419E+00 -1.3450921045E+00 7.6854629956E-01 + HessRho_EigVec1 = -7.5083102260E-02 3.8313816338E-01 9.2063438754E-01 + HessRho_EigVec2 = -7.0273617620E-01 6.3469039885E-01 -3.2144978497E-01 + HessRho_EigVec3 = 7.0747748686E-01 6.7109853626E-01 -2.2159052377E-01 + DelSqRho = -1.9548458469E+00 + Bond Ellipticity = 2.4688225657E-02 + V = -6.2147549280E-01 + G = 6.6382015539E-02 + K = 5.5509347726E-01 + L = 4.8871146172E-01 + Vnuc = 1.0205656344E+01 + Ven = -3.2308027902E+00 + Vrep = 2.6093272974E+00 + DelSqV = 9.6651755119E+00 + DelSqVen = 1.9950484918E+01 + DelSqVrep = -1.0285309406E+01 + DelSqG = 3.7932698798E+00 + DelSqK = -1.3458445392E+01 + Stress_EigVals = -3.9741552304E-01 -3.8579404778E-01 1.6173407802E-01 + Stress_EigVec1 = -6.9449334532E-01 6.0537933596E-01 -3.8883782339E-01 + Stress_EigVec2 = -1.3458852522E-01 4.2158345579E-01 8.9674596107E-01 + Stress_EigVec3 = 7.0679906776E-01 6.7511721160E-01 -2.1130979251E-01 + -DivStress = 1.0514201273E+00 1.0048466485E+00 -3.0920560520E-01 + ESP = 1.5114414915E+00 + ESPe = -8.6942148522E+00 + ESPn = 1.0205656344E+01 + BPL = 1.8864687764E+00 = 3.7941562309E-01 + 1.5070531533E+00 + GBL_I = 1.8862905200E+00 + GBL_II = 1.9302750439E+00 + GBL_III = 1.8863728829E+00 = 3.7940516548E-01 + 1.5069677174E+00 + GBL_IV = 1.9303880804E+00 = 4.2341584191E-01 + 1.5069722385E+00 + 17 sample points along path from BCP to atom H6 + -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 3.1656981986E-01 + -2.3667231344E+00 -1.6155095075E+00 -3.3853692525E+00 3.1680613716E-01 + 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6.7195898394E+00 -6.2132467446E+00 -5.3250586416E+00 2.1650227205E-09 + 6.7402001106E+00 -6.2252886877E+00 -5.3324888698E+00 2.0872821960E-09 + 6.7607995127E+00 -6.2373498446E+00 -5.3399180747E+00 2.0128917807E-09 + 6.7813875293E+00 -6.2494307454E+00 -5.3473467599E+00 1.9416854187E-09 + 6.8019636467E+00 -6.2615319064E+00 -5.3547754374E+00 1.8735057108E-09 + 6.8225273552E+00 -6.2736538283E+00 -5.3622046264E+00 1.8082034708E-09 + 6.8430781503E+00 -6.2857969956E+00 -5.3696348524E+00 1.7456373024E-09 + 6.8636155333E+00 -6.2979618748E+00 -5.3770666461E+00 1.6856731975E-09 + 6.8841390128E+00 -6.3101489136E+00 -5.3845005424E+00 1.6281841540E-09 + 6.9046481059E+00 -6.3223585396E+00 -5.3919370790E+00 1.5730498127E-09 + 6.9251423386E+00 -6.3345911592E+00 -5.3993767952E+00 1.5201561119E-09 + 6.9456212476E+00 -6.3468471570E+00 -5.4068202310E+00 1.4693949592E-09 + 6.9660843809E+00 -6.3591268945E+00 -5.4142679256E+00 1.4206639194E-09 + 6.9865312987E+00 -6.3714307092E+00 -5.4217204164E+00 1.3738659191E-09 + 7.0069615749E+00 -6.3837589143E+00 -5.4291782378E+00 1.3289089642E-09 + 7.0273747972E+00 -6.3961117977E+00 -5.4366419197E+00 1.2857058738E-09 + 7.0477705687E+00 -6.4084896216E+00 -5.4441119867E+00 1.2441740256E-09 + 7.0681485082E+00 -6.4208926219E+00 -5.4515889567E+00 1.2042351153E-09 + 7.0885082513E+00 -6.4333210080E+00 -5.4590733400E+00 1.1658149283E-09 + 7.1088494508E+00 -6.4457749626E+00 -5.4665656381E+00 1.1288431223E-09 + 7.1291717774E+00 -6.4582546412E+00 -5.4740663427E+00 1.0932530213E-09 + 7.1494749206E+00 -6.4707601726E+00 -5.4815759346E+00 1.0589814209E-09 + 7.1697585885E+00 -6.4832916584E+00 -5.4890948830E+00 1.0259684023E-09 + 7.1879970128E+00 -6.4945922491E+00 -5.4958703138E+00 9.9728575926E-10 + +Number of NACPs = 6 +Number of NNACPs = 0 +Number of BCPs = 5 +Number of RCPs = 0 +Number of CCPs = 0 +NumNACP + NumNNACP - NumBCP + NumRCP - NumCCP = 1 +Poincare-Hopf Relationship is Satisfied + +Bond Path Angles and Corresponding Geometric Bond Angles: +-------------------------------------------------------- + BPA = A-B-C Bond Path Angle + GBA_I = A-B-C Geometric Bond Angle in Terms of Nuclear Attractors + GBA_II = A-B-C Geometric Bond Angle in Terms of Nuclei + GBA_III = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nuclear Attractor B + GBA_IV = A-B-C Geometric Bond Angle in Terms of A|B and C|B BCPs and Nucleus B +------------------------------------------------------------------------------------------------- +Atom A Atom B Atom C BPA GBA_I GBA_II GBA_III GBA_IV +------------------------------------------------------------------------------------------------- +H3 O1 H2 100.95926077 101.90580575 101.99437338 101.55538306 101.55491545 +H6 O1 H2 116.11778632 119.62657634 119.27221036 120.94667452 120.94670678 +H6 O1 H3 105.02751384 102.24349933 101.95882619 105.10291009 105.10295006 +O4 H6 O1 2.68978562 112.45250698 111.97233999 108.03266981 106.77340159 +H6 O4 H5 102.53142365 103.67731467 103.77947151 103.23565414 103.23519547 + +Total time for electron density critical point search, analysis and connectivity = 4 sec (NProc = 2) + +Virial-Based Atomic Energy Components: +------------------------------------- + Ee(A) = E(A) - W(A) = -T(A) + = Contribution of Atom A to Electronic Energy of Molecule. + Not additive to give molecular Ee unless molecular electronic virial theorem is satisfied. + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Ven(A) = Ven(A,Mol) = VenT(A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + VenO(A) = Ven(A,A) + = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A) - W(A) = Contribution of Atom A to the Nuclear Repulsion Energy of Molecule Minus + the Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule. + Calculation of Vnn(A) - W(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A Ee(A) T(A) Ven(A) VenO(A) Vee(A) Vnn(A) - W(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5121441688E+01 7.5121441688E+01 -2.1012288319E+02 -1.8380855838E+02 4.3742586603E+01 1.6137413208E+01 +H2 -3.7749563384E-01 3.7749563384E-01 -3.0579600261E+00 -7.2309604344E-01 1.1599674697E+00 1.1430012887E+00 +H3 -3.7727703423E-01 3.7727703423E-01 -3.2964554426E+00 -7.4458760622E-01 1.2711464702E+00 1.2707549039E+00 +O4 -7.5082612692E+01 7.5082612692E+01 -2.0939811821E+02 -1.8373517962E+02 4.3552625649E+01 1.5680267176E+01 +H5 -3.8625367479E-01 3.8625367479E-01 -3.2218833037E+00 -7.5394405850E-01 1.2339654294E+00 1.2154105246E+00 +H6 -3.6960138318E-01 3.6960138318E-01 -3.4914254844E+00 -7.2196315243E-01 1.3876122245E+00 1.3646104936E+00 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5171468211E+02 1.5171468211E+02 -4.3258872566E+02 -3.7048732886E+02 9.2347903846E+01 3.6811457595E+01 + +More Virial-Based Atomic Energy Components: +------------------------------------------ + E(A) = Ee(A) + W(A) + = T(A) + Ven(A) + Vee(A) + Vnn(A) = Contribution of Atom A to Total Energy E of Molecule + Not additive to give molecular E unless molecular virial theorem is satisfied. + Ee(A) = E(A) - W(A) = Contribution of Atom A to Electronic Energy of Molecule + Not additive to give molecular Ee unless molecular virial theorem is satisfied. + W(A) = Contribution of Atom A to Nuclear Virial of Energy-Gradient-Based Forces on Nuclei of Molecule + Vnn(A) = Contribution of Atom A to Nuclear Repulsion Energy of Molecule + Calculation of Vnn(A) assumes satisfaction of the atomic virial theorem: + 2T(A) + Ven(A) + Vee(A) + Vnn(A) - W(A) = 0 + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E(A) Ee(A) W(A) Vnn(A) VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.5121441688E+01 5.2686326281E+01 -8.9437396781E+00 +H2 -3.7749563384E-01 1.3254665725E+00 -1.6549910282E-01 +H3 -3.7727703423E-01 1.4461531491E+00 -1.7500667894E-01 +O4 -7.5082612692E+01 5.2488030044E+01 -8.9354043956E+00 +H5 -3.8625367479E-01 1.4108193945E+00 -1.7685396505E-01 +H6 -3.6960138318E-01 1.5546260984E+00 -1.6701387385E-01 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5171468211E+02 1.1091142154E+02 -1.8563517694E+01 + +Intraatomic and Interatomic Two-Electron Interaction Energy Contributions: +------------------------------------------------------------------------- + Vee(A,A) = Two-electron Interaction Energy of Atom A With Itself + VeeC(A,A) = Coulomb Part of Vee(A,A) + VeeX(A,A) = Exchange-Correlation Part of Vee(A,A) + Vee(A,A')/2 = Half of Two-electron Interaction Energy Between Atom A and Other Atoms of Molecule + = Vee(A) - Vee(A,A) + VeeC(A,A')/2 = Coulomb Part of Vee(A,A')/2 + VeeX(A,A')/2 = Exchange-Correlation Part of Vee(A,A')/2 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A Vee(A,A) VeeC(A,A) VeeX(A,A) Vee(A,A')/2 VeeC(A,A')/2 VeeX(A,A')/2 +-------------------------------------------------------------------------------------------------------------------- +O1 3.3687858068E+01 4.2412258439E+01 -8.7244003711E+00 1.0054728535E+01 1.0274067842E+01 -2.1933930697E-01 +H2 4.2837975938E-02 1.0337892792E-01 -6.0540951981E-02 1.1171294938E+00 1.2220876446E+00 -1.0495815084E-01 +H3 4.8953382982E-02 1.1795266531E-01 -6.8999282325E-02 1.2221930872E+00 1.3282004838E+00 -1.0600739662E-01 +O4 3.3643510888E+01 4.2364585993E+01 -8.7210751054E+00 9.9091147611E+00 1.0123444051E+01 -2.1432929029E-01 +H5 4.9768578651E-02 1.1829484760E-01 -6.8526268947E-02 1.1841968508E+00 1.2925245469E+00 -1.0832769611E-01 +H6 4.5516585443E-02 1.0796728548E-01 -6.2450700032E-02 1.3420956391E+00 1.4466588129E+00 -1.0456317382E-01 +-------------------------------------------------------------------------------------------------------------------- +Total 6.7518445479E+01 8.5224438158E+01 -1.7705992680E+01 2.4829458367E+01 2.5686983381E+01 -8.5752501465E-01 + +Virial-Based Intraatomic and Interatomic Energy Contributions: +------------------------------------------------------------- + E_Intra(A) = T(A) + Ven(A,A) + Vee(A,A) + = Intraatomic Contribution to E(A) + E_Inter(A) = Ven(A,A') + Vee(A,A')/2 + Vnn(A) + = Interatomic Contribution to E(A) = E(A) - E_Intra(A) + Ee_Intra(A) = T(A) + Ven(A,A) + Vee(A,A) + = Intraatomic Contribution to Ee(A) + Ee_Inter(A) = Ven(A,A') + Vee(A,A')/2 + Vnn(A) - W(A) + = Interatomic Contribution to Ee(A) = Ee(A) - Ee_Intra(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A E_Intra(A) E_Inter(A) Ee_Intra(A) Ee_Inter(A) +-------------------------------------------------------------------------------- +O1 -7.4999258624E+01 -7.4999258624E+01 -1.2218306400E-01 +H2 -3.0276243366E-01 -3.0276243366E-01 -7.4733200178E-02 +H3 -3.1835718901E-01 -3.1835718901E-01 -5.8919845222E-02 +O4 -7.5009056040E+01 -7.5009056040E+01 -7.3556652000E-02 +H5 -3.1792180506E-01 -3.1792180506E-01 -6.8331869731E-02 +H6 -3.0684518381E-01 -3.0684518381E-01 -6.2756199373E-02 +-------------------------------------------------------------------------------- +Total -1.5125420128E+02 -1.5125420128E+02 -4.6048083050E-01 + +IQA Atomic Energy Components: +---------------------------- + E_IQA(A) = Contribution of Atom A to Total Energy E of Molecule, Using IQA Additive Atomic Energy Definition + = T(A) + Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A) + Vnn(A,Mol)/2 + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,Mol)/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Molecule + Ven(A,Mol)/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Molecule + Vee(A) = Vee(A,A) + Vee(A,A')/2 + = Two-Electron Interaction Energy of Atom A with Itself Plus Half of Two-Electron Interaction Energy + Between Atom A and Other Atoms of Molecule + Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A) = Coulomb Part of Vee(A) + VeeX(A) = Exchange-Correlation Part of Vee(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA(A) T(A) Vne(A,Mol)/2 Ven(A,Mol)/2 Vee(A) Vnn(A,Mol)/2 VeeC(A) VeeX(A) +-------------------------------------------------------------------------------------------------------------------------------------------------------- +O1 -7.5483221875E+01 7.5121441688E+01 -1.0104009152E+02 -1.0506144159E+02 4.3742586603E+01 1.1754282948E+01 5.2686326281E+01 -8.9437396781E+00 +H2 -4.8759125501E-01 3.7749563384E-01 -3.6017919730E+00 -1.5289800131E+00 1.1599674697E+00 3.1057176275E+00 1.3254665725E+00 -1.6549910282E-01 +H3 -4.8751002801E-01 3.7727703423E-01 -3.4727408750E+00 -1.6482277213E+00 1.2711464702E+00 2.9850350639E+00 1.4461531491E+00 -1.7500667894E-01 +O4 -7.5469353993E+01 7.5082612692E+01 -1.0084436708E+02 -1.0469905910E+02 4.3552625649E+01 1.1438833850E+01 5.2488030044E+01 -8.9354043956E+00 +H5 -4.9787800143E-01 3.8625367479E-01 -3.4618567219E+00 -1.6109416518E+00 1.2339654294E+00 2.9547012681E+00 1.4108193945E+00 -1.7685396505E-01 +H6 -4.9518510614E-01 3.6960138318E-01 -3.8735652818E+00 -1.7457127422E+00 1.3876122245E+00 3.3668793101E+00 1.5546260984E+00 -1.6701387385E-01 +-------------------------------------------------------------------------------------------------------------------------------------------------------- +Total -1.5292074026E+02 1.5171468211E+02 -2.1629441345E+02 -2.1629436282E+02 9.2347903846E+01 3.5605450068E+01 1.1091142154E+02 -1.8563517694E+01 + +More IQA Atomic Energy Components: +--------------------------------- + Vneen(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + V_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + Vee(A,A) + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA(A) + VX_IQA(A) = Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) + VC_IQA(A) = Vne(A,Mol)/2 + Ven(A,Mol)/2 + VeeC(A,A) + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VeeX(A) + VX_IQA(A) = VeeX(A,A) + VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA(A) + = E_IQA(A) - T(A) - VC_IQA(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A) V_IQA(A) VC_IQA(A) VX_IQA(A) +-------------------------------------------------------------------------------- +O1 -2.0610153311E+02 -1.5060466356E+02 -1.4166092388E+02 -8.9437396781E+00 +H2 -5.1307719861E+00 -8.6508688885E-01 -6.9958778603E-01 -1.6549910282E-01 +H3 -5.1209685963E+00 -8.6478706224E-01 -6.8978038330E-01 -1.7500667894E-01 +O4 -2.0554342618E+02 -1.5055196668E+02 -1.4161656229E+02 -8.9354043956E+00 +H5 -5.0727983737E+00 -8.8413167622E-01 -7.0727771117E-01 -1.7685396505E-01 +H6 -5.6192780240E+00 -8.6478648932E-01 -6.9777261547E-01 -1.6701387385E-01 +-------------------------------------------------------------------------------- +Total -4.3258877627E+02 -3.0463542236E+02 -2.8607190467E+02 -1.8563517694E+01 + +IQA Intraatomic ("Self") Energy Components: +------------------------------------------ + E_IQA_Intra(A) = T(A) + Vne(A,A) + Vee(A,A) + = Intraatomic ("Self") Contribution to E_IQA(A) + T(A) = Electronic Kinetic Energy of Atom A (Hamiltonian Form) + Vne(A,A) = Attraction Energy Between Electron Density Distribution of Atom A and Nucleus of Atom A + Vee(A,A) = Two-electron Interaction Energy of Atom A With Itself + VeeC(A,A) = Coulomb Part of Vee(A,A) + VeeX(A,A) = Exchange-Correlation Part of Vee(A,A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Intra(A) T(A) Vne(A,A) Vee(A,A) VeeC(A,A) VeeX(A,A) +-------------------------------------------------------------------------------------------------------------------- +O1 -7.4999258628E+01 7.5121441688E+01 -1.8380855838E+02 3.3687858068E+01 4.2412258439E+01 -8.7244003711E+00 +H2 -3.0276243366E-01 3.7749563384E-01 -7.2309604344E-01 4.2837975938E-02 1.0337892792E-01 -6.0540951981E-02 +H3 -3.1835718900E-01 3.7727703423E-01 -7.4458760622E-01 4.8953382982E-02 1.1795266531E-01 -6.8999282325E-02 +O4 -7.5009056045E+01 7.5082612692E+01 -1.8373517962E+02 3.3643510888E+01 4.2364585993E+01 -8.7210751054E+00 +H5 -3.1792180506E-01 3.8625367479E-01 -7.5394405850E-01 4.9768578651E-02 1.1829484760E-01 -6.8526268947E-02 +H6 -3.0684518381E-01 3.6960138318E-01 -7.2196315243E-01 4.5516585443E-02 1.0796728548E-01 -6.2450700032E-02 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5125420128E+02 1.5171468211E+02 -3.7048732886E+02 6.7518445479E+01 8.5224438158E+01 -1.7705992680E+01 + +More IQA Intraatomic ("Self") Energy Components: +----------------------------------------------- + V_IQA_Intra(A) = Vne(A,A) + Vee(A,A) + = VC_IQA_Intra(A) + VX_IQA_Intra(A) + = Potential Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) + VC_IQA_Intra(A) = Vne(A,A) + VeeC(A,A) + = Coulomb Potential Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) - VeeX(A,A) + VX_IQA_Intra(A) = VeeX(A,A) + = Exchange-Correlation Energy Contribution to E_IQA_Intra(A) + = E_IQA_Intra(A) - T(A) - VC_IQA_Intra(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------- +Atom A V_IQA_Intra(A) VC_IQA_Intra(A) VX_IQA_Intra(A) +-------------------------------------------------------------- +O1 -1.5012070032E+02 -1.4139629994E+02 -8.7244003711E+00 +H2 -6.8025806750E-01 -6.1971711552E-01 -6.0540951981E-02 +H3 -6.9563422323E-01 -6.2663494090E-01 -6.8999282325E-02 +O4 -1.5009166874E+02 -1.4137059363E+02 -8.7210751054E+00 +H5 -7.0417547985E-01 -6.3564921090E-01 -6.8526268947E-02 +H6 -6.7644656699E-01 -6.1399586696E-01 -6.2450700032E-02 +-------------------------------------------------------------- +Total -3.0296888339E+02 -2.8526289071E+02 -1.7705992680E+01 + +IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------- + E_IQA_Inter(A) = E_IQA_Inter(A,A')/2 + = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A) + = Interatomic ("Interaction") Contribution to E_IQA(A) = E_IQA(A) - E_IQA_Intra(A) + Vne(A,A')/2 = Half of Attraction Energy Between Nucleus of Atom A and Electron Density Distribution of Other Atoms in Molecule + = (1/2)[Vne(A,Mol) - Vne(A,A)] + Ven(A,A')/2 = Half of Attraction Energy Between Electron Density Distribution of Atom A and Nuclei of Other Atoms in Molecule + = (1/2)[Ven(A,Mol) - Ven(A,A)] + Vee(A,A')/2 = Half of Two-electron Interaction Energy Between Atom A and Other Atoms of Molecule + = Vee(A) - Vee(A,A) + Vnn(A) = Vnn(A,Mol)/2 = Vnn(A,A')/2 = Half of Repulsion Energy Between Nucleus of Atom A and Other Nuclei of Molecule + VeeC(A,A')/2 = Coulomb Part of Vee(A,A')/2 + VeeX(A,A')/2 = Exchange-Correlation Part of Vee(A,A')/2 +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A E_IQA_Inter(A) Vne(A,A')/2 Ven(A,A')/2 Vee(A,A')/2 Vnn(A) VeeC(A,A')/2 VeeX(A,A')/2 +-------------------------------------------------------------------------------------------------------------------------------------- +O1 -4.8396324709E-01 -9.1358123284E+00 -1.3157162402E+01 1.0054728535E+01 1.1754282948E+01 1.0274067842E+01 -2.1933930697E-01 +H2 -1.8482882134E-01 -3.2402439512E+00 -1.1674319913E+00 1.1171294938E+00 3.1057176275E+00 1.2220876446E+00 -1.0495815084E-01 +H3 -1.6915283900E-01 -3.1004470719E+00 -1.2759339182E+00 1.2221930872E+00 2.9850350639E+00 1.3282004838E+00 -1.0600739662E-01 +O4 -4.6029794783E-01 -8.9767772677E+00 -1.2831469292E+01 9.9091147611E+00 1.1438833850E+01 1.0123444051E+01 -2.1432929029E-01 +H5 -1.7995619637E-01 -3.0848846927E+00 -1.2339696226E+00 1.1841968508E+00 2.9547012681E+00 1.2925245469E+00 -1.0832769611E-01 +H6 -1.8833992233E-01 -3.5125837055E+00 -1.3847311660E+00 1.3420956391E+00 3.3668793101E+00 1.4466588129E+00 -1.0456317382E-01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total -1.6665389740E+00 -3.1050749017E+01 -3.1050698392E+01 2.4829458367E+01 3.5605450068E+01 2.5686983381E+01 -8.5752501465E-01 + +More IQA Atomic Contributions to Interatomic ("Interaction") Energy Components: +------------------------------------------------------------------------------ + Vneen(A,A')/2 = Vne(A,A')/2 + Ven(A,A')/2 + V_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + Vee(A,A')/2 + Vnn(A,A')/2 + = VC_IQA_Inter(A) + VX_IQA_Inter(A) + = Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) + VC_IQA_Inter(A) = Vne(A,A')/2 + Ven(A,A')/2 + VeeC(A,A')/2 + Vnn(A,A')/2 + = Coulomb Potential Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VeeX(A,A')/2 + VX_IQA_Inter(A) = VeeX(A,A')/2 + = Exchange-Correlation Energy Contribution to E_IQA_Inter(A) + = E_IQA_Inter(A) - VC_IQA_Inter(A) +See "2EDM Note" and "DFT Note". +-------------------------------------------------------------------------------- +Atom A Vneen(A,A')/2 V_IQA_Inter(A) VC_IQA_Inter(A) VX_IQA_Inter(A) +-------------------------------------------------------------------------------- +O1 -2.2292974730E+01 -4.8396324709E-01 -2.6462394012E-01 -2.1933930697E-01 +H2 -4.4076759425E+00 -1.8482882134E-01 -7.9870670500E-02 -1.0495815084E-01 +H3 -4.3763809901E+00 -1.6915283900E-01 -6.3145442380E-02 -1.0600739662E-01 +O4 -2.1808246560E+01 -4.6029794783E-01 -2.4596865754E-01 -2.1432929029E-01 +H5 -4.3188543153E+00 -1.7995619637E-01 -7.1628500260E-02 -1.0832769611E-01 +H6 -4.8973148715E+00 -1.8833992233E-01 -8.3776748510E-02 -1.0456317382E-01 +-------------------------------------------------------------------------------- +Total -6.2101447410E+01 -1.6665389740E+00 -8.0901395931E-01 -8.5752501465E-01 + +Atomic Electron Populations, Localization and Delocalization Data: +----------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + %Loc(A) = 100 * LI(A) / N(A) + = Percentage of Average Number of Electrons in Atom A that are Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A + that are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) + %Deloc(A,A') = 100 * (DI(A,A')/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Other + Atoms of Molecule +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) %Loc(A) DI(A,A')/2 %Deloc(A,A') +-------------------------------------------------------------------------------------------------- +O1 9.0626792524E+00 8.2750864401E+00 9.1309492587E+01 7.8759281226E-01 8.6905074132E+00 +H2 4.3969024780E-01 8.3495804963E-02 1.8989687713E+01 3.5619444284E-01 8.1010312287E+01 +H3 4.8647329020E-01 1.0273673502E-01 2.1118679502E+01 3.8373655518E-01 7.8881320498E+01 +O4 9.0702890876E+00 8.3068269432E+00 9.1582824571E+01 7.6346214438E-01 8.4171754285E+00 +H5 4.8313475820E-01 1.0045323315E-01 2.0791969827E+01 3.8268152505E-01 7.9208030173E+01 +H6 4.5771916620E-01 8.6881898905E-02 1.8981485881E+01 3.7083726729E-01 8.1018514119E+01 +-------------------------------------------------------------------------------------------------- +Total 1.9999985802E+01 1.6955481055E+01 8.4777465459E+01 3.0445047470E+00 1.5222534541E+01 + +More Atomic Electron Populations, Localization and Delocalization Data: +---------------------------------------------------------------------- + N(A) = Average Number of Electrons in Atom A + = LI(A) + DI(A,A')/2 = LI(A) + DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + LI(A) = Electron Localization Index of Atom A = Average Number of Electrons Localized in Atom A + DI(A,A')/2 = Electron Delocalization Index of Atom A = Average Number of Electrons in Atom A that + are Delocalized (Shared) Between Atom A and Other Atoms of Molecule + = N(A) - LI(A) = DI_Bond(A,A')/2 + DI_NonBond(A,A')/2 + DI_Bond(A,A')/2 = Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A that + are Shared With Atoms to Which Atom A is Bonded + DI_NonBond(A,A')/2 = Non-Bonding Contribution to DI(A,A')/2 = Average Number of Electrons in Atom A + that are Shared with Atoms to Which Atom A is NOT bonded + = DI(A,A')/2 - DI_Bond(A,A')/2 +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +----------------------------------------------------------------------------------------------------- +Atom A N(A) LI(A) DI(A,A')/2 DI_Bond(A,A')/2 DI_NonBond(A,A')/2 +----------------------------------------------------------------------------------------------------- +O1 9.0626792524E+00 8.2750864401E+00 7.8759281226E-01 7.4713690128E-01 4.0455910986E-02 +H2 4.3969024780E-01 8.3495804963E-02 3.5619444284E-01 3.5021314398E-01 5.9812988552E-03 +H3 4.8647329020E-01 1.0273673502E-01 3.8373655518E-01 3.7790038297E-01 5.8361722131E-03 +O4 9.0702890876E+00 8.3068269432E+00 7.6346214438E-01 7.2304584063E-01 4.0416303741E-02 +H5 4.8313475820E-01 1.0045323315E-01 3.8268152505E-01 3.7631100014E-01 6.3705249123E-03 +H6 4.5771916620E-01 8.6881898905E-02 3.7083726729E-01 3.6575821482E-01 5.0790524719E-03 +----------------------------------------------------------------------------------------------------- +Total 1.9999985802E+01 1.6955481055E+01 3.0445047470E+00 2.9403654838E+00 1.0413926318E-01 + +Atomic Electron Pair Contributions: +---------------------------------- + D2(A,A) = Average Number of Electron Pairs Formed in Atom A + = (1/2)[N(A) * N(A) - LI(A)] + D2(A,A') = Half of Average Number of Electron Pairs Formed + Between Atom A and Other Atoms of Molecule + = (1/2)[N(A) * N(A') - DI(A,A') / 2] + D2(A,Mol) = D2(A,A) + D2(A,A') +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +-------------------------------------------------------------- +Atom A D2(A,A) D2(A,A') D2(A,Mol) +-------------------------------------------------------------- +O1 3.6928534396E+01 4.9166918502E+01 8.6095452898E+01 +H2 5.4915854524E-02 4.1221414996E+00 4.1770573541E+00 +H3 6.6959763530E-02 4.5545364934E+00 4.6214962569E+00 +O4 3.6981658595E+01 4.9186087737E+01 8.6167746332E+01 +H5 6.6482980715E-02 4.5232972222E+00 4.5897802029E+00 +H6 6.1312468101E-02 4.2870196108E+00 4.3483320789E+00 +-------------------------------------------------------------- +Total 7.4159864057E+01 1.1584000107E+02 1.8999986512E+02 + +Diatomic Electron Pair Contributions and Delocalization Data: +------------------------------------------------------------ + 2*D2(A,B) = 2*D2(B,A) = Average Number of Electron Pairs Formed Between Atoms A and B + = N(A) * N(B) - DI(A,B) / 2 + DI(A,B) = DI(B,A) = Electron Delocalization Index. Average Number of Electrons Delocalized + (Shared) Between Atoms A and B. Bond Index When Atoms A and B Connected by a Bond Path + %Deloc(A,B) = 100 * (DI(A,B)/2) / N(A) + = Percentage of Average Number of Electrons in Atom A That are Shared With Atom B + %Deloc(B,A) = 100 * (DI(A,B)/2) / N(B) + = Percentage of Average Number of Electrons in Atom B That are Shared With Atom A +Note: ECP-Modeled Core Electrons are NOT Included Here +See "2EDM Note". +---------------------------------------------------------------------------------------------------- +Atom A Atom B 2*D2(A,B) DI(A,B) %Deloc(A,B) %Deloc(B,A) +---------------------------------------------------------------------------------------------------- +O1 H2 3.6345585422E+00 7.0042628796E-01 3.8643444640E+00 7.9649968525E+01 (Bonded) +O1 H3 4.0308510110E+00 7.5580076594E-01 4.1698527824E+00 7.7681630334E+01 (Bonded) +H2 H3 2.0910203296E-01 9.5910571177E-03 1.0906606601E+00 9.8577427692E-01 +O1 O4 8.2162342807E+01 7.7555841138E-02 4.2788583254E-01 4.2752684280E-01 +H2 O4 3.9872587891E+00 1.7177348888E-03 1.9533465859E-01 9.4690195219E-03 +H3 O4 4.4116762023E+00 1.5543463532E-03 1.5975659759E-01 8.5683396539E-03 +O1 H5 4.3768266372E+00 3.3374240415E-03 1.8413009821E-02 3.4539266580E-01 +H2 H5 2.1235329015E-01 1.5270280195E-04 1.7364815653E-02 1.5803334303E-02 +H3 H5 2.3500244770E-01 5.9415466266E-05 6.1067552385E-03 6.1489538124E-03 +O4 H5 4.0058609250E+00 7.5262200027E-01 4.1488313824E+00 7.7889448803E+01 (Bonded) +O1 H6 4.1291386166E+00 3.8046748651E-02 2.0990894409E-01 4.1561236081E+00 (Bonded) +H2 H6 2.0100559200E-01 4.9812321081E-04 5.6644787245E-02 5.4413628223E-02 +H3 H6 2.2243431361E-01 4.6767031895E-04 4.8067419977E-02 5.1087036931E-02 +O4 H6 3.8049103179E+00 6.9346968100E-01 3.8227540175E+00 7.5752746684E+01 (Bonded) +H5 H6 2.1654466347E-01 9.1907504282E-03 9.5115806431E-01 1.0039726438E+00 + + +Areas of Interatomic Surfaces: +----------------------------- + Area_IAS(A|B),0.0004 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.0004 + Area_IAS(A|B),0.001 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.001 + Area_IAS(A|B),0.002 = Area of the Part of Interatomic Surface Between Atoms + A and B Whose Electron Density is Greater Than 0.002 +----------------------------------------------------------------------------------------- +Atom A Atom B Area_IAS(A|B),0.0004 Area_IAS(A|B),0.001 Area_IAS(A|B),0.002 +----------------------------------------------------------------------------------------- +O1 H2 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 +O1 H3 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 +O1 H6 3.4807728613E+01 2.4346234930E+01 1.7063851516E+01 +----------------------------------------------------------------------------------------- +O1 Total 9.5114508642E+01 7.1174363057E+01 5.4623151380E+01 + +H2 O1 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 +----------------------------------------------------------------------------------------- +H2 Total 2.9210861385E+01 2.2708866352E+01 1.8230050554E+01 + +H3 O1 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 +----------------------------------------------------------------------------------------- +H3 Total 3.1095918644E+01 2.4119261775E+01 1.9329249310E+01 + +O4 H5 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 +O4 H6 4.5949279117E+01 3.4846494765E+01 2.7039042224E+01 +----------------------------------------------------------------------------------------- +O4 Total 7.7023253098E+01 5.8914973569E+01 4.6322311857E+01 + +H5 O4 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 +----------------------------------------------------------------------------------------- +H5 Total 3.1073973981E+01 2.4068478804E+01 1.9283269633E+01 + +H6 O1 3.4807728613E+01 2.4346234930E+01 1.7063851516E+01 +H6 O4 4.5949279117E+01 3.4846494765E+01 2.7039042224E+01 +----------------------------------------------------------------------------------------- +H6 Total 8.0757007730E+01 5.9192729695E+01 4.4102893740E+01 + +----------------------------------------------------------------------------------------- +Total Total 3.4427552348E+02 2.6017867325E+02 2.0189092647E+02 + + +Some Properties of Interatomic Surfaces: +--------------------------------------- + N_IAS(A|B) = Integral of Electron Density Rho(r) Over Interatomic Surface Between Atoms A and B + G_IAS(A|B) = Integral of Lagrangian Kinetic Energy Density G(r) Over Interatomic Surface Between Atoms A and B + K_IAS(A|B) = Integral of Hamiltonian Kinetic Energy Density K(r) Over Interatomic Surface Between Atoms A and B + L_IAS(A|B) = Integral of Lagrangian Density L(r) Over Interatomic Surface Between Atoms A and B + DelSqRho_IAS(A|B) = Integral of Laplacian of Electron Density DelSqRho(r) Over Interatomic Surface Between Atoms A and B + V_IAS(A|B) = Integral of Virial Field V(r) Over Interatomic Surface Between Atoms A and B +------------------------------------------------------------------------------------------------------------------------------ +Atom A Atom B N_IAS(A|B) G_IAS(A|B) K_IAS(A|B) L_IAS(A|B) DelSqRho_IAS(A|B) V_IAS(A|B) +------------------------------------------------------------------------------------------------------------------------------ +O1 H2 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 +O1 H3 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 +O1 H6 1.2202533176E-01 9.6190636766E-02 -2.6264712314E-02 -1.2245534908E-01 4.8982139632E-01 -6.9925924452E-02 +------------------------------------------------------------------------------------------------------------------------------ +O1 Total 1.5683800470E+00 1.1382493682E+00 8.8241376389E-01 -2.5583560428E-01 1.0233424171E+00 -2.0206631320E+00 + +H2 O1 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 +------------------------------------------------------------------------------------------------------------------------------ +H2 Total 7.4232044832E-01 5.5958968236E-01 5.2628533024E-01 -3.3304352119E-02 1.3321740848E-01 -1.0858750126E+00 + +H3 O1 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 +------------------------------------------------------------------------------------------------------------------------------ +H3 Total 7.0403426694E-01 4.8246904903E-01 3.8239314596E-01 -1.0007590308E-01 4.0030361231E-01 -8.6486219499E-01 + +O4 H5 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 +O4 H6 7.6747391562E-01 5.5574401985E-01 4.1585530186E-01 -1.3988871799E-01 5.5955487196E-01 -9.7159932170E-01 +------------------------------------------------------------------------------------------------------------------------------ +O4 Total 1.5013122940E+00 1.0770479164E+00 8.5659972511E-01 -2.2044819130E-01 8.8179276521E-01 -1.9336476415E+00 + +H5 O4 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 +------------------------------------------------------------------------------------------------------------------------------ +H5 Total 7.3383837838E-01 5.2130389656E-01 4.4074442325E-01 -8.0559473312E-02 3.2223789325E-01 -9.6204831981E-01 + +H6 O1 1.2202533176E-01 9.6190636766E-02 -2.6264712314E-02 -1.2245534908E-01 4.8982139632E-01 -6.9925924452E-02 +H6 O4 7.6747391562E-01 5.5574401985E-01 4.1585530186E-01 -1.3988871799E-01 5.5955487196E-01 -9.7159932170E-01 +------------------------------------------------------------------------------------------------------------------------------ +H6 Total 8.8949924738E-01 6.5193465662E-01 3.8959058955E-01 -2.6234406707E-01 1.0493762683E+00 -1.0415252462E+00 + +------------------------------------------------------------------------------------------------------------------------------ +Total Total 6.1393846820E+00 4.4305945691E+00 3.4780269780E+00 -9.5256759116E-01 3.8102703646E+00 -7.9086215471E+00 + + +IsoDensity Surface Data: +----------------------- + IDS = IsoDensity Surface = Isosurface of the Electron Density Distribution + Area_IDS(A) = Surface Area of Atom A's Part of IDS + ESP = Total Electrostatic Potential + ESP_Int_IDS(A) = Surface Integral of ESP Over Atom A's Part of IDS + ESP_Max_IDS(A) = Maximum Value of ESP on Atom A's Part of IDS + ESP_Min_IDS(A) = Minimum Value of ESP on Atom A's Part of IDS + ESP_Avg_IDS(A) = Average Value of ESP on Atom A's Part of IDS + ESP_MAD_IDS(A) = Mean Absolute Deviation of ESP on Atom A's Part of IDS + ESP_Var_IDS(A) = Variance of ESP on Atom A's Part of IDS + |ESP|_Int_IDS(A) = Surface Integral of |ESP| Over Atom A's Part of IDS + ESP*ESP_Int_IDS(A) = Surface Integral of ESP*ESP Over Atom A's Part of IDS + Area_ESP+_IDS(A) = Surface Area of Positive ESP Regions of Atom A's Part of IDS + ESP+_Int_IDS(A) = Surface Integral of ESP Over Positive ESP Regions of Atom A's Part of IDS + Area_ESP-_IDS(A) = Surface Area of Negative ESP Regions of Atom A's Part of IDS + ESP-_Int_IDS(A) = Surface Integral of ESP Over Negative ESP Regions of Atom A's Part of IDS + ESP+_Min_IDS(A) = Minimum Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Avg_IDS(A) = Average Value of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_MAD_IDS(A) = Mean Absolute Deviation of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+_Var_IDS(A) = Variance of ESP on Positive ESP Regions of Atom A's Part of IDS + ESP+*ESP+_Int_IDS(A) = Surface Integral of ESP*ESP Over Positive Regions of Atom A's Part of IDS + ESP-_Min_IDS(A) = Minimum Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Avg_IDS(A) = Average Value of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_MAD_IDS(A) = Mean Absolute Deviation of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-_Var_IDS(A) = Variance of ESP on Negative ESP Regions of Atom A's Part of IDS + ESP-*ESP-_Int_IDS(A) = Surface Integral of ESP*ESP Over Negative Regions of Atom A's Part of IDS + +0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 1.0636514003E+02 +H2 2.9844159923E+01 +H3 3.5155318099E+01 +O4 1.2370898775E+02 +H5 3.4102375427E+01 +H6 1.8947935213E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 3.4812391644E+02 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 9.2736918630E+01 -7.0546298741E-01 4.9525548750E-02 -7.4421474044E-02 -7.6071428492E-03 2.7224343838E-02 9.9283187334E-04 +H2 2.3914644479E+01 1.2561191097E+00 7.1454612101E-02 2.5308577406E-02 5.2525100711E-02 9.6442014986E-03 1.3190783158E-04 +H3 2.7694948583E+01 1.4382394794E+00 7.1862583479E-02 2.1324506395E-02 5.1931473175E-02 1.0433863031E-02 1.5648940376E-04 +O4 1.0415001076E+02 -3.5048645549E+00 2.8711787581E-02 -7.5713431356E-02 -3.3652080584E-02 2.3544517629E-02 7.6028251708E-04 +H5 2.6807518667E+01 8.8249693708E-01 5.3135462790E-02 6.5484819235E-03 3.2919754642E-02 1.0371736487E-02 1.5072242865E-04 +H6 1.7232796419E+01 4.9504836962E-01 4.4695995871E-02 -1.3953050017E-02 2.8727106012E-02 8.6380134708E-03 1.1718863639E-04 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 2.9253683754E+02 -1.3842364651E-01 7.1862583479E-02 -7.5713431356E-02 -4.7318364304E-04 1.6818110564E-03 + +0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------- +Atom A |ESP|_Int_IDS(A) ESP*ESP_Int_IDS(A) Area_ESP+_IDS(A) ESP+_Int_IDS(A) Area_ESP-_IDS(A) ESP-_Int_IDS(A) +-------------------------------------------------------------------------------------------------------------------------- +O1 2.5115299721E+00 9.7438726371E-02 4.4460133824E+01 9.0303349234E-01 4.8276784806E+01 -1.6084964797E+00 +H2 1.2561191097E+00 6.9132311640E-02 2.3914644479E+01 1.2561191097E+00 0.0000000000E+00 NULL +H3 1.4382394794E+00 7.9023860937E-02 2.7694948583E+01 1.4382394794E+00 0.0000000000E+00 NULL +O4 3.8972104602E+00 1.9712941677E-01 1.5664298325E+01 1.9617295267E-01 8.8485712433E+01 -3.7010375076E+00 +H5 8.8249693708E-01 3.3092076961E-02 2.6807518667E+01 8.8249693708E-01 0.0000000000E+00 NULL +H6 4.9783232681E-01 1.6240794909E-02 1.6999556935E+01 4.9644034821E-01 2.3323948406E-01 -1.3919785976E-03 +-------------------------------------------------------------------------------------------------------------------------- +Total 1.0483428285E+01 4.9205718759E-01 1.5554110081E+02 5.1725023194E+00 1.3699573672E+02 -5.3109259659E+00 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP+_Min_IDS(A) ESP+_Avg_IDS(A) ESP+_MAD_IDS(A) ESP+_Var_IDS(A) ESP+*ESP+_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 1.7932009983E-05 2.0311083541E-02 1.0117760805E-02 1.5636071027E-04 2.5293406807E-02 +H2 2.5308577406E-02 5.2525100711E-02 9.6442014986E-03 1.3190783158E-04 6.9132311640E-02 +H3 2.1324506395E-02 5.1931473175E-02 1.0433863031E-02 1.5648940376E-04 7.9023860937E-02 +O4 6.7508584018E-05 1.2523571027E-02 7.8912445881E-03 7.9543135185E-05 3.7027733057E-03 +H5 6.5484819235E-03 3.2919754642E-02 1.0371736487E-02 1.5072242865E-04 3.3092076961E-02 +H6 1.1455255913E-04 2.9203134535E-02 8.2204318793E-03 1.0177218503E-04 1.6227696331E-02 +----------------------------------------------------------------------------------------------------------- +Total 1.7932009983E-05 3.3254890780E-02 3.5013977659E-04 2.2647212598E-01 + +0.001 IsoDensity Surface: +----------------------------------------------------------------------------------------------------------- +Atom A ESP-_Max_IDS(A) ESP-_Avg_IDS(A) ESP-_MAD_IDS(A) ESP-_Var_IDS(A) ESP-*ESP-_Int_IDS(A) +----------------------------------------------------------------------------------------------------------- +O1 -5.3273126847E-05 -3.3318218813E-02 1.6748507126E-02 3.8430649362E-04 7.2145319564E-02 +H2 NULL NULL NULL NULL NULL +H3 NULL NULL NULL NULL NULL +O4 -3.6027811969E-05 -4.1826385365E-02 1.7958580591E-02 4.3651818311E-04 1.9342664347E-01 +H5 NULL NULL NULL NULL NULL +H6 -6.4298444803E-04 -5.9680229666E-03 3.9326569312E-03 2.0542049316E-05 1.3098577224E-05 +----------------------------------------------------------------------------------------------------------- +Total -3.6027811969E-05 -3.8767089348E-02 4.3575020359E-04 2.6558506161E-01 + +0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------------------------------------------- +Atom A Area_IDS(A) ESP_Int_IDS(A) ESP_Max_IDS(A) ESP_Min_IDS(A) ESP_Avg_IDS(A) ESP_MAD_IDS(A) ESP_Var_IDS(A) +-------------------------------------------------------------------------------------------------------------------------------------- +O1 8.3489819768E+01 +H2 1.9545211986E+01 +H3 2.3038332096E+01 +O4 9.0479877190E+01 +H5 2.2204346321E+01 +H6 1.5472218401E+01 +-------------------------------------------------------------------------------------------------------------------------------------- +Total 2.5422980576E+02 + + +Atomic Surface Area and Volume Data: +----------------------------------- + Area(A) = Area_IAS(A|Total) + Area_IDS(A) + Vol(A) = Volume Bounded by Interatomic Surfaces (IASs) of Atom A and by an + Isosurface of the Electron Density Distribution (IsoDensity Surface) + N(Vol(A)) = Average Number of Electrons in Vol(A) + N(Vol(A))/Vol(A) = Average Electron Density in Vol(A) + %N(Vol(A)) = 100 * N(Vol(A)) / N(A) + = Percentage of Atom A's Electron Population in Vol(A) + +IASs and 0.0004 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 2.0147964867E+02 1.8697728022E+02 9.0384480553E+00 4.8339819923E-02 9.9732626560E+01 +H2 5.9055021308E+01 3.4251343946E+01 4.3275373982E-01 1.2634649914E-02 9.8422410379E+01 +H3 6.6251236743E+01 4.0720693477E+01 4.7828363133E-01 1.1745468716E-02 9.8316524492E+01 +O4 2.0073224085E+02 1.9879946778E+02 9.0407771119E+00 4.5476867786E-02 9.9674630266E+01 +H5 6.5176349408E+01 3.9696379186E+01 4.7497141576E-01 1.1965106780E-02 9.8310338468E+01 +H6 9.9704942943E+01 3.2734241462E+01 4.5322360773E-01 1.3845550943E-02 9.9017834790E+01 +-------------------------------------------------------------------------------------------------- +Total 6.9239943992E+02 5.3317940607E+02 1.9918457562E+01 3.7357889924E-02 9.9592358508E+01 + +IASs and 0.001 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.6391128169E+02 1.4462145992E+02 9.0109293117E+00 6.2307000058E-02 9.9428977464E+01 +H2 4.6623510831E+01 2.3926106779E+01 4.2608710716E-01 1.7808459650E-02 9.6906199206E+01 +H3 5.1814210358E+01 2.8346764555E+01 4.7034825620E-01 1.6592661053E-02 9.6685319801E+01 +O4 1.6306498433E+02 1.5000591036E+02 9.0091816874E+00 6.0058844785E-02 9.9326290492E+01 +H5 5.0875997471E+01 2.7546341035E+01 4.6718805884E-01 1.6960076776E-02 9.6699326884E+01 +H6 7.6425526114E+01 2.4603886782E+01 4.4795250268E-01 1.8206574703E-02 9.7866232358E+01 +-------------------------------------------------------------------------------------------------- +Total 5.5271551079E+02 3.9905046943E+02 1.9831686924E+01 4.9697189812E-02 9.9158505011E+01 + +IASs and 0.002 IsoDensity Surface: +-------------------------------------------------------------------------------------------------- +Atom A Area(A) Vol(A) N(Vol(A)) N(Vol(A))/Vol(A) %N(Vol(A)) +-------------------------------------------------------------------------------------------------- +O1 1.3811297115E+02 1.1537925183E+02 8.9689488192E+00 7.7734503191E-02 9.8965753606E+01 +H2 3.7775262540E+01 1.7572185430E+01 4.1703839349E-01 2.3732870060E-02 9.4848224593E+01 +H3 4.2367581406E+01 2.0671280862E+01 4.5942215625E-01 2.2225142183E-02 9.4439338331E+01 +O4 1.3680218905E+02 1.1709775225E+02 8.9617665423E+00 7.6532353270E-02 9.8803538189E+01 +H5 4.1487615954E+01 2.0080118120E+01 4.5654913884E-01 2.2736377152E-02 9.4497266314E+01 +H6 5.9575112141E+01 1.9124396885E+01 4.4008074990E-01 2.3011483842E-02 9.6146454520E+01 +-------------------------------------------------------------------------------------------------- +Total 4.5612073223E+02 3.0992498538E+02 1.9703805800E+01 6.3576048172E-02 9.8519098937E+01 + +Bond Contributions to Atomic Net Charges: +---------------------------------------- + q(A|B) = Contribution of Bond Between Atom A and Atom B to q(A) + q(A)* = Sum of q(A|B) Over all B + q(A) = Net Charge of Atom A +------------------------------------------------------------------------ +Atom A Atom B q(A|B) q(A)* q(A) +------------------------------------------------------------------------ +O1 H2 -5.6030717094E-01 +O1 H3 -5.1352412845E-01 +O1 H6 1.1150756032E-02 +O1 -1.0626805434E+00 -1.0626792526E+00 +H2 O1 5.6030846171E-01 +H2 5.6030846171E-01 5.6030975247E-01 +H3 O1 5.1352541922E-01 +H3 5.1352541922E-01 5.1352670998E-01 +O4 H5 -5.1686266056E-01 +O4 H6 -5.5342771760E-01 +O4 -1.0702903782E+00 -1.0702890874E+00 +H5 O4 5.1686395133E-01 +H5 5.1686395133E-01 5.1686524209E-01 +H6 O1 -1.1149465268E-02 +H6 O4 5.5342900836E-01 +H6 5.4227954310E-01 5.4228083386E-01 + +Atomic Dipole Moments: +--------------------- + Mu_Intra(A) = Intraatomic Dipole Moment Contribution of Atom A + Mu_Bond(A) = Bonding Dipole Moment Contribution of Atom A + Mu(A) = Mu_Intra(A) + Mu_Bond(A) + = Total Dipole Moment Contribution of Atom A + +Atom A Mu_Intra_X(A) Mu_Bond_X(A) Mu_X(A) +------------------------------------------------------------- +O1 -2.4004591312E-01 6.7407654962E-01 4.3403063650E-01 +H2 -1.7465103574E-01 2.1011875584E-01 3.5467720101E-02 +H3 1.9210468126E-02 -5.2848523397E-02 -3.3638055271E-02 +O4 -1.1371127317E-01 5.4196037070E-01 4.2824909753E-01 +H5 2.2426095876E-03 -1.6448127459E-02 -1.4205517871E-02 +H6 -1.1414435802E-01 1.7419896485E-01 6.0054606826E-02 +------------------------------------------------------------- +Total -6.2109950234E-01 1.5310579902E+00 9.0995848781E-01 + +Atom A Mu_Intra_Y(A) Mu_Bond_Y(A) Mu_Y(A) +------------------------------------------------------------- +O1 -2.5415993958E-01 7.7679154686E-01 5.2263160728E-01 +H2 -1.0887218562E-02 -2.7683610811E-03 -1.3655579643E-02 +H3 -1.6696095763E-01 2.3267757019E-01 6.5716612564E-02 +O4 -2.8031162158E-02 1.2514059491E-01 9.7109432754E-02 +H5 9.2393803221E-02 -1.2735162460E-01 -3.4957821376E-02 +H6 -1.0607462966E-01 1.6257851718E-01 5.6503887520E-02 +------------------------------------------------------------- +Total -4.7372010437E-01 1.1670682435E+00 6.9334813910E-01 + +Atom A Mu_Intra_Z(A) Mu_Bond_Z(A) Mu_Z(A) +------------------------------------------------------------- +O1 1.6351835311E-02 2.2019662089E-02 3.8371497400E-02 +H2 7.8391935152E-04 1.9369764168E-04 9.7761699320E-04 +H3 1.1712871272E-03 1.7535310110E-04 1.3466402283E-03 +O4 2.7995397321E-01 -8.2650657294E-01 -5.4655259973E-01 +H5 1.5407417881E-01 -1.8186710791E-01 -2.7792929104E-02 +H6 6.1115112515E-02 -3.2038382232E-02 2.9076730283E-02 +------------------------------------------------------------- +Total 5.1345030632E-01 -1.0180233503E+00 -5.0457304393E-01 + +Atom A |Mu_Intra(A)| |Mu_Bond(A)| |Mu(A)| +------------------------------------------------------------- +O1 3.4998099636E-01 1.0287221041E+00 6.8044012387E-01 +H2 1.7499180079E-01 2.1013708121E-01 3.8018281912E-02 +H3 1.6806658017E-01 2.3860395815E-01 7.3837696126E-02 +O4 3.0346371581E-01 9.9624009507E-01 7.0110432586E-01 +H5 1.7966773986E-01 2.2263113467E-01 4.6864623347E-02 +H6 1.6737926545E-01 2.4042360853E-01 8.7433982809E-02 +------------------------------------------------------------- +Total 9.3477620110E-01 2.1777415815E+00 1.2503399730E+00 + +Bond Contributions to Atomic Dipole Moments: +------------------------------------------- + Mu_Bond(A|B) = Contribution of Bond Between Atom A and Atom B to Mu_Bond(A) + Mu_Bond(A) = Sum of Mu_Bond(A|B) Over All B + = Total Bonding Dipole Moment Contribution of Atom A + +Atom A Atom B Mu_Bond_X(A|B) Mu_Bond_X(A) +------------------------------------------------------ +O1 H2 8.1794685126E-01 +O1 H3 -1.5873354354E-01 +O1 H6 1.4863241900E-02 +O1 6.7407654962E-01 +H2 O1 2.1011875584E-01 +H2 2.1011875584E-01 +H3 O1 -5.2848523397E-02 +H3 -5.2848523397E-02 +O4 H5 -4.8626075186E-02 +O4 H6 5.9058644588E-01 +O4 5.4196037070E-01 +H5 O4 -1.6448127459E-02 +H5 -1.6448127459E-02 +H6 O1 8.3828208019E-03 +H6 O4 1.6581614404E-01 +H6 1.7419896485E-01 + +Atom A Atom B Mu_Bond_Y(A|B) Mu_Bond_Y(A) +------------------------------------------------------ +O1 H2 2.7683547037E-03 +O1 H3 7.6321864355E-01 +O1 H6 1.0804548609E-02 +O1 7.7679154686E-01 +H2 O1 -2.7683610811E-03 +H2 -2.7683610811E-03 +H3 O1 2.3267757019E-01 +H3 2.3267757019E-01 +O4 H5 -4.3136197689E-01 +O4 H6 5.5650257180E-01 +O4 1.2514059491E-01 +H5 O4 -1.2735162460E-01 +H5 -1.2735162460E-01 +H6 O1 4.2052751216E-03 +H6 O4 1.5837324206E-01 +H6 1.6257851718E-01 + +Atom A Atom B Mu_Bond_Z(A|B) Mu_Bond_Z(A) +------------------------------------------------------ +O1 H2 -1.9369719546E-04 +O1 H3 -1.7535266035E-04 +O1 H6 2.2388711945E-02 +O1 2.2019662089E-02 +H2 O1 1.9369764168E-04 +H2 1.9369764168E-04 +H3 O1 1.7535310110E-04 +H3 1.7535310110E-04 +O4 H5 -6.3397376561E-01 +O4 H6 -1.9253280733E-01 +O4 -8.2650657294E-01 +H5 O4 -1.8186710791E-01 +H5 -1.8186710791E-01 +H6 O1 1.6270593427E-02 +H6 O4 -4.8308975659E-02 +H6 -3.2038382232E-02 + +Atom A Atom B |Mu_Bond(A|B)| |Mu_Bond(A)| +------------------------------------------------------ +O1 H2 8.1795155896E-01 +O1 H3 7.7955055414E-01 +O1 H6 2.8963919848E-02 +O1 1.0287221041E+00 +H2 O1 2.1013708121E-01 +H2 2.1013708121E-01 +H3 O1 2.3860395815E-01 +H3 2.3860395815E-01 +O4 H5 7.6834913013E-01 +O4 H6 8.3400020646E-01 +O4 9.9624009507E-01 +H5 O4 2.2263113467E-01 +H5 2.2263113467E-01 +H6 O1 1.8779995578E-02 +H6 O4 2.3433060951E-01 +H6 2.4042360853E-01 + +Atomic Traceless Quadrupole Moment Tensors: +------------------------------------------ + Q(A) = Traceless Form of Quadrupole Moment Tensor of Atom A's Electronic Charge + Density Distribution, Using the Nucleus of Atom A as Origin + Q_XX(A) = -[3(A) - (A)] + Q_XY(A) = -3(A) + Q_XZ(A) = -3(A) + Q_YY(A) = -[3(A) - (A)] + Q_YZ(A) = -3(A) + Q_ZZ(A) = -[3(A) - (A)] +-------------------------------------------------------------------------------------------------------------------- +Atom A Q_XX(A) Q_XY(A) Q_XZ(A) Q_YY(A) Q_YZ(A) Q_ZZ(A) +-------------------------------------------------------------------------------------------------------------------- +O1 7.6785210070E-01 -4.1172637322E-01 2.1928916505E-01 5.9100687931E-01 1.8581138988E-01 -1.3588589800E+00 +H2 -5.4203393696E-02 -3.7282061114E-02 2.7507299364E-03 2.6903134931E-02 2.9716760622E-04 2.7300258766E-02 +H3 9.5506511121E-03 -4.9844376299E-02 1.9496370189E-05 2.7801878375E-03 3.7040321596E-03 -1.2330838950E-02 +O4 -3.4890325933E-01 1.1881520511E+00 4.0752433977E-02 1.7847242669E-01 8.8204875776E-01 1.7043083264E-01 +H5 9.3299594054E-03 1.8284222498E-02 2.2008000463E-02 3.0837736509E-02 3.0916103056E-03 -4.0167695914E-02 +H6 1.3739093168E-02 3.6752779708E-02 8.3381207330E-02 4.4823394311E-03 6.5847951644E-02 -1.8221432599E-02 + +Eigenvalues and Eigenvectors of Atomic Traceless Quadrupole Moment Tensors: +-------------------------------------------------------------------------- + Q_EigVal_n(A) = nth Eigenvalue of Q(A) + Q_EigVec_n_X(A) = X Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Y(A) = Y Component of the nth Eigenvector of Q(A) + Q_EigVec_n_Z(A) = Z Component of the nth Eigenvector of Q(A) +-------------------------------------------------------------------------------------------- +Atom A n Q_EigVal_n(A) Q_EigVec_n_X(A) Q_EigVec_n_Y(A) Q_EigVec_n_Z(A) +------------------------------------------------------------------------------------------------ +O1 1 -1.4078588993E+00 -1.2142382262E-01 -1.1664217277E-01 9.8572352048E-01 +O1 2 3.0609272375E-01 6.1086751259E-01 7.7395614343E-01 1.6683156207E-01 +O1 3 1.1017661755E+00 7.8236637029E-01 -6.2240380106E-01 2.2723799536E-02 +H2 1 -6.8810823451E-02 9.3141854768E-01 3.6288811974E-01 -2.7779517353E-02 +H2 2 2.7337513903E-02 7.2847410166E-03 5.7723896204E-02 9.9830600737E-01 +H2 3 4.1473309548E-02 -3.6387693192E-01 9.3004309812E-01 -5.1121561599E-02 +H3 1 -4.4027613084E-02 -6.7864735432E-01 -7.2945194397E-01 8.5659966781E-02 +H3 2 -1.2189351686E-02 8.5275718076E-02 3.7583093956E-02 9.9564831289E-01 +H3 3 5.6216964770E-02 7.2949696393E-01 -6.8299880855E-01 -3.6698871043E-02 +O4 1 -1.4872285025E+00 6.7498056667E-01 -6.5811622537E-01 3.3359296833E-01 +O4 2 -4.6199577980E-02 -5.6604514673E-01 -1.7186438008E-01 8.0626021031E-01 +O4 3 1.5334280804E+00 -4.7328017757E-01 -7.3303865434E-01 -4.8852861201E-01 +H5 1 -4.8712451675E-02 -3.6740610693E-01 4.8349829349E-02 9.2880301819E-01 +H5 2 5.0100457205E-03 7.5229095339E-01 -5.7175391198E-01 3.2734658327E-01 +H5 3 4.3702405955E-02 5.4687391055E-01 8.1899924184E-01 1.7369273970E-01 +H6 1 -9.7209384950E-02 -4.8930328578E-01 -3.4250264429E-01 8.0204378507E-01 +H6 2 -2.7699529053E-02 -6.1643905636E-01 7.8637265726E-01 -4.0260820984E-02 +H6 3 1.2490891400E-01 6.1691586486E-01 5.1411086603E-01 5.9590673190E-01 + +Atomic Radial Moments: +--------------------- + R-2(A) = (A) + R-1(A) = (A) + R0(A) = (A) = N(A) + R+1(A) = (A) + R+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A R-2(A) R-1(A) R0(A) R+1(A) R+2(A) +-------------------------------------------------------------------------------------------------- +O1 2.5606255746E+02 2.2976069798E+01 9.0626792526E+00 9.3873316447E+00 1.4696343464E+01 +H2 2.2280549376E+00 7.2309604344E-01 4.3969024753E-01 4.1793771545E-01 5.7484429123E-01 +H3 2.0975521326E+00 7.4458760622E-01 4.8647329002E-01 4.8482185298E-01 6.8700828216E-01 +O4 2.5602041434E+02 2.2966897453E+01 9.0702890874E+00 9.4487855925E+00 1.4971763850E+01 +H5 2.1838512691E+00 7.5394405850E-01 4.8313475791E-01 4.7831372800E-01 6.8106390946E-01 +H6 2.1059259450E+00 7.2196315243E-01 4.5771916614E-01 4.4191454958E-01 5.9885374398E-01 + +Atomic Radial Distortion Moments: +-------------------------------- + Dot = x*(dRho/dx) + y*(dRho/dy) + z*(dRho/dz) + GR-2(A) = (A) + GR-1(A) = (A) + GR0(A) = (A) + GR+1(A) = (A) + GR+2(A) = (A) +-------------------------------------------------------------------------------------------------- +Atom A GR-2(A) GR-1(A) GR0(A) GR+1(A) GR+2(A) +-------------------------------------------------------------------------------------------------- +O1 -2.5549517271E+02 -4.4899808462E+01 -2.5131538367E+01 -3.3248797773E+01 -6.3703718126E+01 +H2 -1.4642284612E+00 -9.6431534158E-01 -9.5404831280E-01 -1.3182957669E+00 -2.4162057966E+00 +H3 -1.4427666290E+00 -1.0108893571E+00 -1.0536164991E+00 -1.5156557247E+00 -2.8616059887E+00 +O4 -2.5547216111E+02 -4.4928035921E+01 -2.5282494092E+01 -3.3875375685E+01 -6.6269479149E+01 +H5 -1.4791000382E+00 -1.0183249193E+00 -1.0496293971E+00 -1.5058915693E+00 -2.8608895269E+00 +H6 -1.3963007583E+00 -9.2816621735E-01 -9.0350381272E-01 -1.1998321034E+00 -2.0885501890E+00 + +Atomic Basin-Integrated Ehrenfest Forces and Basin and Surface Electronic Virial Energies: +----------------------------------------------------------------------------------------- + EhF(A) = Electronic Ehrenfest Force on Basin of Atom A, Calculated as Minus Basin + Integral of Divergence of Stress Tensor + Vb(A) = Basin Electronic Virial Energy of Atom A = -(A) + Vs(A) = Surface Electronic Virial Energy of Atom A = V(A) - Vb(A) + V(A) = Total Electronic Virial Energy of Atom A = -K(A) - G(A) = -2T(A) +-------------------------------------------------------------------------------------------------------------------- +Atom A EhF_X(A) EhF_Y(A) EhF_Z(A) Vb(A) Vs(A) V(A) +-------------------------------------------------------------------------------------------------------------------- +O1 9.9698579275E-02 3.7389360101E-02 -4.6301087970E-03 -1.5002866943E+02 -2.1425358483E-01 -1.5024292301E+02 +H2 -1.0609837706E-01 -5.9495022353E-03 -1.2107713785E-04 -7.0697572102E-01 -4.7981301996E-02 -7.5495702302E-01 +H3 6.7770388650E-04 -3.6345697864E-02 -2.0168214341E-04 -7.2845122746E-01 -2.6087716284E-02 -7.5453894375E-01 +O4 5.1256778637E-02 1.3273946795E-02 -6.8126845377E-02 -1.4997700616E+02 -1.8824815540E-01 -1.5016525432E+02 +H5 -6.7000985692E-04 3.0099012317E-02 5.3817752602E-02 -7.3489339782E-01 -3.7596930983E-02 -7.7249032880E-01 +H6 -4.4790926060E-02 -3.8482899907E-02 1.9203332004E-02 -7.0354072710E-01 -3.5638674567E-02 -7.3917940167E-01 +-------------------------------------------------------------------------------------------------------------------- +Total 7.3748821580E-05 -1.5780793300E-05 -5.8628849260E-05 -3.0287953666E+02 -5.4980636406E-01 -3.0342934303E+02 + +Atomic Surface-Integrated Ehrenfest Forces and Basin and Surface Electronic Virial Energies: +------------------------------------------------------------------------------------------- + EhFs(A) = Electronic Ehrenfest Force on Surface of Atom A, Calculated as Minus Flux of + Stress Tensor + Vb(A) = Basin Electronic Virial Energy of Atom A = V(A) - Vs(A) + Vs(A) = Surface Electronic Virial Energy of Atom A + V(A) = Total Electronic Virial Energy of Atom A = -K(A) - G(A) = -2T(A) +-------------------------------------------------------------------------------------------------------------------- +Atom A EhFs_X(A) EhFs_Y(A) EhFs_Z(A) Vb(A) Vs(A) V(A) +-------------------------------------------------------------------------------------------------------------------- +O1 9.9734668780E-02 3.7416737030E-02 -4.6193703378E-03 -1.5002851532E+02 -2.1440769078E-01 -1.5024292301E+02 +H2 -1.0615033953E-01 -5.9505363319E-03 -1.2766062687E-04 -7.0697839843E-01 -4.7978624594E-02 -7.5495702302E-01 +H3 6.6976766103E-04 -3.6333207804E-02 -2.0231021041E-04 -7.2838135976E-01 -2.6157583994E-02 -7.5453894375E-01 +O4 5.1261833736E-02 1.3273731536E-02 -6.8155750615E-02 -1.4997688848E+02 -1.8836584196E-01 -1.5016525432E+02 +H5 -6.7523536018E-04 3.0135159099E-02 5.3879683614E-02 -7.3489819507E-01 -3.7592133729E-02 -7.7249032880E-01 +H6 -4.4840695287E-02 -3.8541883530E-02 1.9225408176E-02 -7.0352408918E-01 -3.5655312493E-02 -7.3917940167E-01 +-------------------------------------------------------------------------------------------------------------------- +Total -1.5000500841E-13 -8.9999535602E-13 -7.9998507818E-14 -3.0287918584E+02 -5.5015718755E-01 -3.0342934303E+02 + +Bond Contributions to Atomic Basin-Integrated Ehrenfest Forces: +-------------------------------------------------------------- + EhF(A|B) = Contribution of Bond Between Atom A and Atom B to + Basin-Integrated Ehrenfest Force on Atom A + EhF(A)* = Sum of EhF(A|B) Over all B + EhF(A) = Total Basin-Integrated Ehrenfest Force on Atom A + +Atom A Atom B EhF_X(A|B) EhF_X(A)* EhF_X(A) +------------------------------------------------------------------------ +O1 H2 1.0611178594E-01 +O1 H3 -6.6429500985E-04 +O1 H6 -5.7556160901E-03 +O1 9.9691874837E-02 9.9698579275E-02 +H2 O1 -1.0610508150E-01 +H2 -1.0610508150E-01 -1.0609837706E-01 +H3 O1 6.7099944817E-04 +H3 6.7099944817E-04 6.7770388650E-04 +O4 H5 6.8341873357E-04 +O4 H6 5.0566655465E-02 +O4 5.1250074199E-02 5.1256778637E-02 +H5 O4 -6.7671429525E-04 +H5 -6.7671429525E-04 -6.7000985692E-04 +H6 O1 5.7623205285E-03 +H6 O4 -5.0559951027E-02 +H6 -4.4797630498E-02 -4.4790926060E-02 + +Atom A Atom B EhF_Y(A|B) EhF_Y(A)* EhF_Y(A) +------------------------------------------------------------------------ +O1 H2 5.9466330002E-03 +O1 H3 3.6342828629E-02 +O1 H6 -4.8986669104E-03 +O1 3.7390794719E-02 3.7389360101E-02 +H2 O1 -5.9480676177E-03 +H2 -5.9480676177E-03 -5.9495022353E-03 +H3 O1 -3.6344263246E-02 +H3 -3.6344263246E-02 -3.6345697864E-02 +O4 H5 -3.0101881552E-02 +O4 H6 4.3377262965E-02 +O4 1.3275381413E-02 1.3273946795E-02 +H5 O4 3.0100446935E-02 +H5 3.0100446935E-02 3.0099012317E-02 +H6 O1 4.8972322929E-03 +H6 O4 -4.3378697582E-02 +H6 -3.8481465289E-02 -3.8482899907E-02 + +Atom A Atom B EhF_Z(A|B) EhF_Z(A)* EhF_Z(A) +------------------------------------------------------------------------ +O1 H2 1.1041734708E-04 +O1 H3 1.9102235264E-04 +O1 H6 -4.9262186013E-03 +O1 -4.6247789016E-03 -4.6301087970E-03 +H2 O1 -1.1574724246E-04 +H2 -1.1574724246E-04 -1.2107713785E-04 +H3 O1 -1.9635224802E-04 +H3 -1.9635224802E-04 -2.0168214341E-04 +O4 H5 -5.3828412393E-02 +O4 H6 -1.4293103089E-02 +O4 -6.8121515482E-02 -6.8126845377E-02 +H5 O4 5.3823082497E-02 +H5 5.3823082497E-02 5.3817752602E-02 +H6 O1 4.9208887059E-03 +H6 O4 1.4287773193E-02 +H6 1.9208661899E-02 1.9203332004E-02 + +Interatomic Surface Contributions to Atomic Surface-Integrated Ehrenfest Forces: +------------------------------------------------------------------------------- + EhFs(A|B) = Contribution of Interatomic Surface (IAS) Between Atom A and Atom B + to Ehrenfest Force on Atom A + EhFs(A) = Total Ehrenfest Force on Surface of Atom A + +Atom A Atom B EhFs_X(A|B) EhFs_X(A) +------------------------------------------------------ +O1 H2 1.0615033953E-01 +O1 H3 -6.6976766103E-04 +O1 H6 -5.7459030885E-03 +O1 9.9734668780E-02 +H2 O1 -1.0615033953E-01 +H2 -1.0615033953E-01 +H3 O1 6.6976766103E-04 +H3 6.6976766103E-04 +O4 H5 6.7523536018E-04 +O4 H6 5.0586598376E-02 +O4 5.1261833736E-02 +H5 O4 -6.7523536018E-04 +H5 -6.7523536018E-04 +H6 O1 5.7459030885E-03 +H6 O4 -5.0586598376E-02 +H6 -4.4840695287E-02 + +Atom A Atom B EhFs_Y(A|B) EhFs_Y(A) +------------------------------------------------------ +O1 H2 5.9505363319E-03 +O1 H3 3.6333207804E-02 +O1 H6 -4.8670071056E-03 +O1 3.7416737030E-02 +H2 O1 -5.9505363319E-03 +H2 -5.9505363319E-03 +H3 O1 -3.6333207804E-02 +H3 -3.6333207804E-02 +O4 H5 -3.0135159099E-02 +O4 H6 4.3408890636E-02 +O4 1.3273731536E-02 +H5 O4 3.0135159099E-02 +H5 3.0135159099E-02 +H6 O1 4.8670071056E-03 +H6 O4 -4.3408890636E-02 +H6 -3.8541883530E-02 + +Atom A Atom B EhFs_Z(A|B) EhFs_Z(A) +------------------------------------------------------ +O1 H2 1.2766062687E-04 +O1 H3 2.0231021041E-04 +O1 H6 -4.9493411751E-03 +O1 -4.6193703378E-03 +H2 O1 -1.2766062687E-04 +H2 -1.2766062687E-04 +H3 O1 -2.0231021041E-04 +H3 -2.0231021041E-04 +O4 H5 -5.3879683614E-02 +O4 H6 -1.4276067001E-02 +O4 -6.8155750615E-02 +H5 O4 5.3879683614E-02 +H5 5.3879683614E-02 +H6 O1 4.9493411751E-03 +H6 O4 1.4276067001E-02 +H6 1.9225408176E-02 + +Interatomic Surface Contributions to Atomic Surface Electronic Virial Energies: +------------------------------------------------------------------------------ + Vs(A|B) = Contribution of Interatomic Surface (IAS) Between Atom A and Atom B + to Surface Electronic Virial Energy of Atom A + Vs(A) = Total Surface Electronic Virial Energy of Atom A +------------------------------------------------------ +Atom A Atom B Vs(A|B) Vs(A) +------------------------------------------------------ +O1 H2 -1.4678858084E-01 +O1 H3 -4.4580657036E-02 +O1 H6 -2.3038452901E-02 +O1 -2.1440769078E-01 +H2 O1 -4.7978624594E-02 +H2 -4.7978624594E-02 +H3 O1 -2.6157583994E-02 +H3 -2.6157583994E-02 +O4 H5 -7.9944306069E-02 +O4 H6 -1.0842153589E-01 +O4 -1.8836584196E-01 +H5 O4 -3.7592133729E-02 +H5 -3.7592133729E-02 +H6 O1 -1.2652212503E-02 +H6 O4 -2.3003099991E-02 +H6 -3.5655312493E-02 + +Atomic Electronic Spin Populations: +---------------------------------- + N_alpha(A) = Average number of Alpha electrons in Atom A + N_beta(A) = Average number of Beta electrons in Atom A + N_total(A) = N_alpha(A) + N_beta(A) + N_spin(A) = N_alpha(A) - N_beta(A) +-------------------------------------------------------------------------------- +Atom A N_alpha(A) N_beta(A) N_total(A) N_spin(A) +-------------------------------------------------------------------------------- +O1 4.5313396263E+00 4.5313396263E+00 9.0626792526E+00 0.0000000000E+00 +H2 2.1984512376E-01 2.1984512376E-01 4.3969024753E-01 0.0000000000E+00 +H3 2.4323664501E-01 2.4323664501E-01 4.8647329002E-01 0.0000000000E+00 +O4 4.5351445437E+00 4.5351445437E+00 9.0702890874E+00 0.0000000000E+00 +H5 2.4156737896E-01 2.4156737896E-01 4.8313475791E-01 0.0000000000E+00 +H6 2.2885958307E-01 2.2885958307E-01 4.5771916614E-01 0.0000000000E+00 +-------------------------------------------------------------------------------- +Total 9.9999929008E+00 9.9999929008E+00 1.9999985802E+01 0.0000000000E+00 + + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Total time for AIMSum = 0 sec (NProc = 2) diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.wfn b/example_files/example_point_directory/WD0000.pointdir/WD0000.wfn new file mode 100644 index 00000000..472f3b17 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.wfn @@ -0,0 +1,607 @@ +WD_FSv2_small00000 +GAUSSIAN 10 MOL ORBITALS 252 PRIMITIVES 6 NUCLEI B3LYP +O 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 8.0 +H 2 (CENTRE 2) 1.83482414 0.00000000 0.00000000 CHARGE = 1.0 +H 3 (CENTRE 3) -0.41201946 1.93933561 0.00000000 CHARGE = 1.0 +O 4 (CENTRE 4) -3.45155315 -2.63784816 -3.03195432 CHARGE = 8.0 +H 5 (CENTRE 5) -3.57745538 -3.71881865 -4.61040152 CHARGE = 1.0 +H 6 (CENTRE 6) -2.08479435 -1.34612492 -3.46713612 CHARGE = 1.0 +CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 +CENTRE ASSIGNMENTS 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 +CENTRE ASSIGNMENTS 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 +CENTRE ASSIGNMENTS 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 +CENTRE ASSIGNMENTS 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 +CENTRE ASSIGNMENTS 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 +CENTRE ASSIGNMENTS 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 +CENTRE ASSIGNMENTS 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 +CENTRE ASSIGNMENTS 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 +CENTRE ASSIGNMENTS 6 6 6 6 6 6 6 6 6 6 6 6 +TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 +TYPE ASSIGNMENTS 3 3 4 4 4 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 +TYPE ASSIGNMENTS 5 6 7 8 9 10 5 6 7 8 9 10 11 12 13 17 14 15 18 19 +TYPE ASSIGNMENTS 16 20 11 12 13 17 14 15 18 19 16 20 1 1 1 1 1 1 2 3 +TYPE ASSIGNMENTS 4 2 3 4 2 3 4 5 6 7 8 9 10 5 6 7 8 9 10 1 +TYPE ASSIGNMENTS 1 1 1 1 1 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 +TYPE ASSIGNMENTS 5 6 7 8 9 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 +TYPE ASSIGNMENTS 1 1 2 2 2 3 3 3 4 4 4 2 3 4 2 3 4 2 3 4 +TYPE ASSIGNMENTS 5 6 7 8 9 10 5 6 7 8 9 10 5 6 7 8 9 10 11 12 +TYPE ASSIGNMENTS 13 17 14 15 18 19 16 20 11 12 13 17 14 15 18 19 16 20 1 1 +TYPE ASSIGNMENTS 1 1 1 1 2 3 4 2 3 4 2 3 4 5 6 7 8 9 10 5 +TYPE ASSIGNMENTS 6 7 8 9 10 1 1 1 1 1 1 2 3 4 2 3 4 2 3 4 +TYPE ASSIGNMENTS 5 6 7 8 9 10 5 6 7 8 9 10 +EXPONENTS 1.5330000D+04 2.2990000D+03 5.2240000D+02 1.4730000D+02 4.7550000D+01 +EXPONENTS 1.6760000D+01 6.2070000D+00 5.2240000D+02 1.4730000D+02 4.7550000D+01 +EXPONENTS 1.6760000D+01 6.2070000D+00 6.8820000D-01 1.7520000D+00 2.3840000D-01 +EXPONENTS 7.3760000D-02 3.4460000D+01 7.7490000D+00 2.2800000D+00 3.4460000D+01 +EXPONENTS 7.7490000D+00 2.2800000D+00 3.4460000D+01 7.7490000D+00 2.2800000D+00 +EXPONENTS 7.1560000D-01 7.1560000D-01 7.1560000D-01 2.1400000D-01 2.1400000D-01 +EXPONENTS 2.1400000D-01 5.9740000D-02 5.9740000D-02 5.9740000D-02 2.3140000D+00 +EXPONENTS 2.3140000D+00 2.3140000D+00 2.3140000D+00 2.3140000D+00 2.3140000D+00 +EXPONENTS 6.4500000D-01 6.4500000D-01 6.4500000D-01 6.4500000D-01 6.4500000D-01 +EXPONENTS 6.4500000D-01 2.1400000D-01 2.1400000D-01 2.1400000D-01 2.1400000D-01 +EXPONENTS 2.1400000D-01 2.1400000D-01 1.4280000D+00 1.4280000D+00 1.4280000D+00 +EXPONENTS 1.4280000D+00 1.4280000D+00 1.4280000D+00 1.4280000D+00 1.4280000D+00 +EXPONENTS 1.4280000D+00 1.4280000D+00 5.0000000D-01 5.0000000D-01 5.0000000D-01 +EXPONENTS 5.0000000D-01 5.0000000D-01 5.0000000D-01 5.0000000D-01 5.0000000D-01 +EXPONENTS 5.0000000D-01 5.0000000D-01 3.3870000D+01 5.0950000D+00 1.1590000D+00 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ENERGY = -0.296521 + 3.97895810D-03 7.41612370D-03 1.25750800D-02 1.90310460D-02 2.37397300D-02 + 2.03722200D-02 7.80147810D-03 7.00993880D-05 7.52120430D-04 2.77245750D-03 + 8.10650320D-03 9.76873050D-03 -1.17674710D-02 -7.37041610D-03 -4.28062190D-03 + -3.39523570D-04 5.66207250D-02 5.49030570D-02 3.70372780D-02 9.83270800D-02 + 9.53441920D-02 6.43186290D-02 1.95201580D-01 1.89279870D-01 1.27687080D-01 + 1.29352080D-02 2.17884450D-02 4.36818150D-02 3.81465570D-03 2.82067480D-03 + 7.22253610D-03 1.43362480D-04 1.76559100D-04 1.84886770D-04 -5.88790660D-04 + 3.10942200D-03 -2.52063130D-03 4.62893720D-03 5.38448800D-03 6.95978990D-03 + 3.08319870D-04 6.67838150D-04 -9.76158020D-04 2.13899820D-03 1.89608880D-03 + 2.84200610D-03 3.22419200D-04 -6.47978210D-05 -2.57621380D-04 -5.00514270D-05 + -4.43919360D-04 9.73490070D-05 7.75986230D-04 6.82494500D-04 -1.04355930D-03 + -8.66094920D-04 -2.29093550D-04 1.80899300D-03 -1.46186380D-03 -1.81839000D-03 + 1.32168490D-03 -2.94350890D-03 7.84464640D-05 -5.45277890D-05 -1.38733540D-06 + -3.63849030D-04 9.35081940D-05 6.99671480D-05 1.28509640D-04 7.00751740D-05 + -6.58051420D-05 3.99176070D-04 1.14777710D-03 2.07006320D-03 3.05230700D-03 + -1.33794960D-03 -1.16610960D-04 -1.51558360D-05 4.79242480D-04 1.11931660D-03 + 2.39804120D-03 1.39460650D-03 1.15424190D-03 2.03688000D-03 7.93647080D-05 + 1.07262710D-04 3.79668460D-04 -5.31560710D-04 4.18687880D-04 1.12872830D-04 + -9.65818660D-04 -1.91647560D-03 -3.91949470D-04 6.88417610D-05 -1.23828710D-05 + -5.64588900D-05 2.79797600D-06 -1.50090010D-04 1.45872180D-04 2.20472370D-03 + 3.97631000D-03 5.86306680D-03 4.89397890D-03 9.69312330D-04 1.19820970D-05 + 1.19206510D-03 -4.51105520D-04 2.36290650D-03 9.43109090D-04 1.08867880D-04 + 1.52595650D-03 1.46175200D-04 1.32231480D-04 3.31734040D-04 1.62279300D-04 + -3.63160620D-05 -1.25963240D-04 -8.39554360D-04 2.18954210D-04 -1.51728850D-03 + 9.72247920D-06 -2.31359720D-05 1.34134930D-05 -8.95945390D-05 1.20495240D-04 + -2.04601160D-04 -1.34899130D-03 -2.51429800D-03 -4.26334560D-03 -6.45212020D-03 + -8.04851140D-03 -6.90682020D-03 -2.64494520D-03 -2.35133610D-05 -2.52282930D-04 + -9.29962400D-04 -2.71915550D-03 -3.27671460D-03 3.94715000D-03 2.44205310D-03 + 1.92443450D-03 -4.94959210D-04 1.26511750D+00 1.22673840D+00 8.27550510D-01 + -1.06537100D+00 -1.03305150D+00 -6.96890450D-01 6.62941640D-01 6.42830390D-01 + 4.33649590D-01 2.85819060D-01 -2.40774200D-01 1.49571310D-01 4.79870100D-02 + -4.05091120D-02 2.51302040D-02 1.70696480D-03 -1.48788170D-03 9.78401370D-04 + 2.39317100D-02 -2.28308690D-03 -2.16486230D-02 -1.57300460D-02 -3.02793330D-02 + 3.55826710D-02 6.74803360D-03 -6.10226000D-04 -6.13780760D-03 -4.62016910D-03 + -8.70267140D-03 9.74596340D-03 4.28415300D-04 1.26710310D-04 -5.55125610D-04 + -1.12657590D-04 -8.45502190D-04 9.28770610D-04 1.63350180D-03 -5.56229920D-03 + 3.26693470D-03 -9.05135520D-03 1.62361840D-02 -3.78333190D-03 4.15084990D-03 + 4.50713370D-04 -6.01747230D-03 2.39954850D-02 8.69913140D-05 -2.84243700D-04 + 2.86534300D-04 -2.98149010D-04 9.55549150D-04 -5.53095520D-04 3.71750680D-05 + -1.02818040D-04 -3.06507380D-04 1.43238540D-03 -8.20963010D-04 -1.48064060D-03 + -2.18320370D-03 -1.85219760D-03 -3.82118780D-04 -3.08790810D-05 1.56964320D-02 + -1.35915160D-02 7.80499990D-03 8.56605790D-03 -7.33316430D-03 4.38811010D-03 + 1.41096490D-03 -1.29238000D-03 7.95538390D-04 7.62178600D-04 -4.86482530D-03 + 4.10264670D-03 5.15580230D-03 8.35130970D-03 -4.18916240D-03 1.22615790D-04 + -4.94764040D-04 3.72148250D-04 3.26751810D-04 8.49558440D-04 -2.44023640D-04 + 5.28623590D-04 9.53394420D-04 1.40577950D-03 -1.68654970D-05 8.08186610D-05 + 5.19592640D-05 1.38781990D-02 -1.42000710D-02 7.84026430D-03 8.00738700D-03 + -7.57947010D-03 4.08581720D-03 1.13702220D-03 -1.44255210D-03 4.60412780D-04 + -6.72838820D-03 5.86390930D-03 8.64478840D-04 -2.03513210D-04 -2.02634860D-03 + -5.51524320D-03 -7.59264580D-04 6.68208570D-04 9.10560100D-05 6.94383370D-05 + -2.68909380D-04 -1.66869060D-04 +END DATA + TOTAL ENERGY = -152.920745754900 THE VIRIAL(-V/T)= 2.00794957 diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000.xyz b/example_files/example_point_directory/WD0000.pointdir/WD0000.xyz new file mode 100644 index 00000000..3ad89fb2 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000.xyz @@ -0,0 +1,8 @@ +6 + +O 0.00000000 0.00000000 0.00000000 +H 0.97094712 0.00000000 0.00000000 +H -0.21803131 1.02625221 0.00000000 +O -1.82648327 -1.39588913 -1.60444113 +H -1.89310786 -1.96791408 -2.43971942 +H -1.10322566 -0.71233863 -1.83472942 diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h2.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h2.int new file mode 100644 index 00000000..1c76c08d --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h2.int @@ -0,0 +1,631 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h2.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h2.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 O1 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom H2 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 69.617 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 2.7503820764E-01 + The Beta sphere integration will be done in 1 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 2.7503820764E-01 with adaptive number of radial points. + Using 86 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 330 + Number of 1st order integration rays = 1469 + Number of 2nd order integration rays = 1 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Number of inserted trajectories = 74 for interatomic surface 1 + Maximum actual density at "infinite" end of a surface trajectory = 1.0323623999E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.3300000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.2470500251E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2125000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.1402182645E+01 + Minimum distance from nucleus to IAS = 3.7501998713E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 159 + The total number of inserted trajectories = 74 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 1800 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = -3.4244662574E-05 + (1/4) = -2.4020185708E-05 + (1/4) = -5.2150870459E-05 + + Results of the basin integration: + N = 4.3969024753E-01 q = 5.6030975247E-01 = Net Charge + G = 3.7746138918E-01 + K = 3.7749563384E-01 K_Scaled = -3.8049656181E-01 = (1+V(Mol)/T(Mol))*K + L = 3.4244662574E-05 + WeizKE = 3.2066450627E-01 + TFKE = 2.4994792970E-01 + <|L|> ~ 4.4144661162E-01 <|L+|> ~ 2.2074042814E-01 <|L-|> ~ -2.2070618348E-01 + I = 1.3279401540E-01 + = 2.2280549376E+00 + = 7.2309604344E-01 + = 4.1793771545E-01 + = 5.7484429123E-01 + = 2.5856500891E+00 + GR(-2) = -1.4642284612E+00 + GR(-1) = -9.6431534158E-01 + GR0 = -9.5404831280E-01 + GR1 = -1.3182957669E+00 + GR2 = -2.4162057966E+00 + VenO = -7.2309604344E-01 VenO_Scaled = -7.2595881584E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -3.0579600261E+00 VenT_Scaled = -3.0700666386E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = -1.7465103574E-01 -9.8140531603E-01 1.8348241400E+00 8.5341882397E-01 + Dipole Y = -1.0887218562E-02 -1.0887218562E-02 0.0000000000E+00 -1.0887218562E-02 + Dipole Z = 7.8391935152E-04 7.8391935152E-04 0.0000000000E+00 7.8391935152E-04 + |Dipole| = 1.7499180079E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = -5.4203393696E-02 + QXY = -3.7282061114E-02 + QXZ = 2.7507299364E-03 + QYY = 2.6903134931E-02 + QYZ = 2.9716760622E-04 + QZZ = 2.7300258766E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -6.8810823451E-02 2.7337513903E-02 4.1473309548E-02 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + 9.3141854768E-01 7.2847410166E-03 -3.6387693192E-01 + 3.6288811974E-01 5.7723896204E-02 9.3004309812E-01 + -2.7779517353E-02 9.9830600737E-01 -5.1121561599E-02 + +Ehrenfest Force: Using basin integral - + -1.0609837706E-01 -5.9495022353E-03 -1.2107713785E-04 + +Total Virial = -7.5495702302E-01 (-) +Basin Virial (Nuclear Origin) = -7.0697572102E-01 (-) +Surface Virial (Nuclear Origin) = -4.7981301996E-02 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = 2.1646967230E-02 + FrcAAY = 1.0632321321E-02 + FrcAAZ = -7.1829964540E-04 + FrcBAX = 8.0514892580E-01 + FrcBAY = 1.3649426987E-02 + FrcBAZ = 4.2805368181E-02 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 2.7936354710E+00 -1.6779189996E+00 3.9004875041E-03 -2.7014967982E-04 + 2 -7.2309604344E-01 2.1646967230E-02 1.0632321321E-02 -7.1829964540E-04 + 3 2.0286248868E-01 -5.2878623316E-02 5.0326376434E-02 -1.4259512004E-05 + 4 7.0032536979E-01 -8.5396935142E-02 -4.4554408168E-02 -5.1449737210E-02 + 5 7.1711241059E-02 -6.0176232799E-03 -4.3359984923E-03 -5.3957831386E-03 + 6 1.0803670168E-01 -1.4617545938E-02 -5.3132631948E-03 -1.3800299834E-02 + Total 3.1534752288E+00 -1.8151827600E+00 1.0655515405E-02 -7.1648529020E-02 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.5664554094E+00 6.9838006110E-01 3.9004875041E-03 -2.7014967982E-04 + 2 -7.2309604344E-01 2.1646967230E-02 1.0632321321E-02 -7.1829964540E-04 + 3 -1.3405890675E-01 3.3054107850E-02 -2.3845410874E-02 -1.4259512004E-05 + 4 -5.0439588826E-01 5.9026577307E-02 2.7511446325E-02 3.1383074081E-02 + 5 -5.2921067447E-02 4.4602257317E-03 2.8634116956E-03 3.5296780892E-03 + 6 -7.7032710807E-02 1.0227953804E-02 3.2194923367E-03 8.1770252027E-03 + Total -3.0579600261E+00 8.2679589303E-01 2.4281748309E-02 4.2087068536E-02 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 4.3600908804E+00 -2.3762990607E+00 0.0000000000E+00 0.0000000000E+00 + 2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 3 3.3692139543E-01 -8.5932731166E-02 7.4171787308E-02 0.0000000000E+00 + 4 1.2047212581E+00 -1.4442351245E-01 -7.2065854493E-02 -8.2832811292E-02 + 5 1.2463230851E-01 -1.0477849012E-02 -7.1994101880E-03 -8.9254612278E-03 + 6 1.8506941249E-01 -2.4845499742E-02 -8.5327555315E-03 -2.1977325036E-02 + Total 6.2114352549E+00 -2.6419786531E+00 -1.3626232904E-02 -1.1373559756E-01 + + = 5.6987261610E-02 + Vol1(0.001) = 2.3926106779E+01 + Vol2(0.002) = 1.7572185430E+01 + Vol3(0.0004) = 3.4251343946E+01 + N(Vol1) = 4.2608710716E-01 + N(Vol2) = 4.1703839349E-01 + N(Vol3) = 4.3275373982E-01 + d(Vol1) = 1.7808459650E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.3732870060E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.2634649914E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.29 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.04 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.70 + Maximum distance reached from nucleus = 1.2998742304E+01 + Integration volume = 1.8087480538E+03 + Maximum electron density at an "infinite" integration point ~ 6.4899623465E-11 + +Basin Integral of GradRho = -6.6902849431E-01 1.3627391782E-02 -1.1597208372E-03 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.3969024753E-01 + - = -1.7465103574E-01 + - = -1.0887218562E-02 + - = 7.8391935152E-04 + - = -2.0968256164E-01 + - = -1.2427353705E-02 + - = 9.1690997879E-04 + - = -1.8264705210E-01 + - = 9.9055868741E-05 + - = -1.8251467749E-01 + - = -3.2655859633E-01 + - = -2.2070833569E-02 + - = 1.6800434954E-03 + - = -1.5204228545E-01 + - = 1.7477546563E-04 + - = -1.5656771693E-01 + - = -1.9943036897E-02 + - = 6.8996856569E-04 + - = -8.1426044496E-03 + - = 9.1912204202E-04 + - = -6.9500988258E-01 + - = -5.0672967261E-02 + - = 4.2535595754E-03 + - = -2.3012040459E-01 + - = 3.9909049430E-04 + - = -2.4286597360E-01 + - = -3.7858934009E-02 + - = 1.2812984517E-03 + - = -1.4112031778E-02 + - = 1.7544000211E-03 + - = -3.5057645188E-01 + - = 2.9120616543E-04 + - = -1.1903148550E-01 + - = 4.2348158153E-04 + - = -3.5602802728E-01 + - = -1.8741840071E+00 + - = -1.4393911391E-01 + - = 1.4355251351E-02 + - = -4.7757594866E-01 + - = 1.2206477112E-03 + - = -5.1665077865E-01 + - = -9.1938204924E-02 + - = 3.3673763832E-03 + - = -3.2708962322E-02 + - = 5.1390245194E-03 + - = -4.8331465124E-01 + - = 7.6579233482E-04 + - = -1.6966121980E-01 + - = 1.0265918118E-03 + - = -5.2072210470E-01 + - = -7.4292753305E-02 + - = 2.1938927162E-03 + - = -1.9931450621E-02 + - = 9.0397152939E-04 + - = -2.3933691642E-02 + - = -1.9588830282E-03 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.3969024753E-01 + Q[1,0] = 7.8391935152E-04 + Q[1,1,c] = -1.7465103574E-01 + Q[1,1,s] = -1.0887218562E-02 + Q[2,0] = 1.3650129383E-02 + Q[2,1,c] = 1.5881346692E-03 + Q[2,1,s] = 1.7156979745E-04 + Q[2,2,c] = -2.3413438068E-02 + Q[2,2,s] = -2.1524808020E-02 + Q[3,0] = -2.6358960495E-03 + Q[3,1,c] = -9.0429028975E-02 + Q[3,1,s] = 5.7829101112E-03 + Q[3,2,c] = 1.9172718570E-03 + Q[3,2,s] = 6.7690246772E-04 + Q[3,3,c] = 1.0243270354E-01 + Q[3,3,s] = -3.6579222939E-02 + Q[4,0] = 1.6497917116E-01 + Q[4,1,c] = -7.5791684248E-03 + Q[4,1,s] = -2.9801593470E-04 + Q[4,2,c] = -2.2280935882E-01 + Q[4,2,s] = 4.3152876372E-03 + Q[4,3,c] = 8.5687419356E-04 + Q[4,3,s] = 1.8951715814E-03 + Q[4,4,c] = 2.4783648310E-01 + Q[4,4,s] = -3.7904421533E-02 + Q[5,0] = 1.1483443291E-02 + Q[5,1,c] = 3.6663431668E-01 + Q[5,1,s] = 1.8448542299E-02 + Q[5,2,c] = -9.4560210542E-03 + Q[5,2,s] = 3.4195907700E-04 + Q[5,3,c] = -3.0969430930E-01 + Q[5,3,s] = -4.4009620749E-02 + Q[5,4,c] = -8.1089802798E-03 + Q[5,4,s] = 4.0364410448E-03 + Q[5,5,c] = 3.4025852837E-01 + Q[5,5,s] = 8.7971317980E-02 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000003544 0.0000177199 0.0000806018 + 2 2 2.0000000000 Alpha,Beta 0.0000000011 0.0000000557 0.0000002533 + 3 3 2.0000000000 Alpha,Beta 0.0938961256 4.6948062801 21.3550621443 + 4 4 2.0000000000 Alpha,Beta 0.0008264248 0.0413212379 0.1879561267 + 5 5 2.0000000000 Alpha,Beta 0.2296279550 11.4813977491 52.2249370490 + 6 6 2.0000000000 Alpha,Beta 0.0010360850 0.0518042493 0.2356397466 + 7 7 2.0000000000 Alpha,Beta 0.0962565415 4.8128270775 21.8918982374 + 8 8 2.0000000000 Alpha,Beta 0.0009825412 0.0491270589 0.2234621269 + 9 9 2.0000000000 Alpha,Beta 0.0164578072 0.8228903605 3.7430457698 + 10 10 2.0000000000 Alpha,Beta 0.0006064117 0.0303205875 0.1379179440 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000001772 + 0.0000000015 0.0000000006 + 0.0000407843 0.0000001468 0.0469480628 + -0.0000038062 -0.0000000133 -0.0044036219 0.0004132124 + 0.0000591962 0.0000002054 0.0716560495 -0.0067220067 0.1148139775 + 0.0000030588 -0.0000000059 0.0036047011 -0.0003344070 0.0063005208 0.0005180425 + -0.0000355104 -0.0000002498 -0.0440248347 0.0041481226 -0.0682405360 -0.0027628314 + 0.0481282708 + 0.0000032803 0.0000000302 0.0041438173 -0.0003925076 0.0064443619 0.0002217209 + -0.0044469798 0.0004912706 + -0.0000008160 0.0000000900 -0.0008061365 0.0000531789 -0.0012095788 -0.0005509536 + 0.0010020804 0.0007096609 0.0082289036 + 0.0000020775 0.0000000273 0.0025809635 -0.0002460363 0.0041283687 0.0001017252 + -0.0030695774 0.0003648068 0.0008043206 0.0003032059 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.1984512376E-01 + Beta electrons (NBeta) = 2.1984512376E-01 + Total electrons (N) = 4.3969024753E-01 + Alpha Fermi correlation (FOOAlpha) = -4.1747902464E-02 + Beta Fermi correlation (FOOBeta) = -4.1747902464E-02 + Total Fermi correlation (FOO) = -8.3495804927E-02 + Alpha fluctuation (FLAlpha) = 1.7809722130E-01 + Beta fluctuation (FLBeta) = 1.7809722130E-01 + Total fluctuation (FL) = 3.5619444260E-01 + Alpha localization index (LIAlpha) = 4.1747902464E-02 + Beta localization index (LIBeta) = 4.1747902464E-02 + Total localization index (LI) = 8.3495804927E-02 + Alpha % localization (%LocAlpha) = 1.8989687717E+01 ( 9.4948438584E+00) + Beta % localization (%LocBeta) = 1.8989687717E+01 ( 9.4948438584E+00) + Total % localization (%Loc) = 1.8989687717E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.7809722130E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.7809722130E-01 + Total delocalization index (DI(A,A')/2) = 3.5619444260E-01 + Alpha % delocalization (%DelocAlpha) = 8.1010312283E+01 ( 4.0505156142E+01) + Beta % delocalization (%DelocBeta) = 8.1010312283E+01 ( 4.0505156142E+01) + Total % delocalization (%Deloc) = 8.1010312283E+01 + D2(A,A) = 5.4915854423E-02 + D2(A,A') = 4.1221414971E+00 + D2(A,Mol) = 4.1770573515E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.1984512376E-01 + N_beta = 2.1984512376E-01 + N_total = 4.3969024753E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = -8.7325517871E-02 + Mu_Intra_X_beta = -8.7325517871E-02 + Mu_Intra_X_total = -1.7465103574E-01 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -5.4436092810E-03 + Mu_Intra_Y_beta = -5.4436092810E-03 + Mu_Intra_Y_total = -1.0887218562E-02 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 3.9195967576E-04 + Mu_Intra_Z_beta = 3.9195967576E-04 + Mu_Intra_Z_total = 7.8391935152E-04 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.7495900395E-02 + |Mu_Intra_beta| = 8.7495900395E-02 + |Mu_Intra_total| = 1.7499180079E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.8873069459E-01 + G_beta = 1.8873069459E-01 + G_total = 3.7746138918E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.8874781692E-01 + K_beta = 1.8874781692E-01 + K_total = 3.7749563384E-01 + K_spin = 0.0000000000E+00 + L_alpha = 1.7122331287E-05 + L_beta = 1.7122331287E-05 + L_total = 3.4244662574E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H2 O1 + Area(0.001) = 2.2708866352E+01 + Area(0.002) = 1.8230050554E+01 + Area(0.0004) = 2.9210861385E+01 + Full Integration Area = 3.7660223471E+02 + Surface Integral of Rho(r) = 7.4232044832E-01 + Flux of GradRho = -1.0258381374E-04 + Ehrenfest Force: + -1.0615033953E-01 -5.9505363319E-03 -1.2766062687E-04 + Surface Virial (Nuclear Origin) = -4.7978624594E-02 + Surface Integral of G(r) = 5.5958968236E-01 + Surface Integral of K(r) = 5.2628533024E-01 + Surface Integral of L(r) = -3.3304352119E-02 + Surface Integral of DelSqRho(r) = 1.3321740848E-01 + Surface Integral of V(r) = -1.0858750126E+00 +Interatomic Surfaces Total + Area(0.001) = 2.2708866352E+01 + Area(0.002) = 1.8230050554E+01 + Area(0.0004) = 2.9210861385E+01 + Full Integration Area = 3.7660223471E+02 + Surface Integral of Rho(r) = 7.4232044832E-01 + Flux of GradRho = -1.0258381374E-04 + Ehrenfest Force: + -1.0615033953E-01 -5.9505363319E-03 -1.2766062687E-04 + Surface Virial (Nuclear Origin) = -4.7978624594E-02 + Surface Integral of G(r) = 5.5958968236E-01 + Surface Integral of K(r) = 5.2628533024E-01 + Surface Integral of L(r) = -3.3304352119E-02 + Surface Integral of DelSqRho(r) = 1.3321740848E-01 + Surface Integral of V(r) = -1.0858750126E+00 + Validation = 3.6503087143E-01 3.6502242979E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.3914644479E+01 +Surface Integral of ESP = 1.2561191097E+00 +Maximum ESP = 7.1454612101E-02 +Minimum ESP = 2.5308577406E-02 +Average ESP = 5.2525100711E-02 +Mean Absolute Deviation of ESP = 9.6442014986E-03 +Variance of ESP = 1.3190783158E-04 +Surface Integral of |ESP| = 1.2561191097E+00 +Surface Integral of ESP*ESP = 6.9132311640E-02 +Area_ESP+ = 2.3914644479E+01 +Surface Integral of ESP+ = 1.2561191097E+00 +Maximum ESP+ = 7.1454612101E-02 +Minimum ESP+ = 2.5308577406E-02 +Average ESP+ = 5.2525100711E-02 +Mean Absolute Deviation of ESP+ = 9.6442014986E-03 +Variance of ESP+ = 1.3190783158E-04 +Surface Integral of |ESP+| = 1.2561191097E+00 +Surface Integral of ESP+*ESP+ = 6.9132311640E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.9545211986E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 2.9844159923E+01 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = -1 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 0 +SHM_MO_NRadPts_B = 52 +SHM_MO_NRadPts_A = 240 +SHM_MO_RMax = 10.5025 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 0 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 0 +SHM_MO_L2DCB = 0 +SHM_MO_L2DCA = 0 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 24.938 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 2 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.7749563384E-01 + T(A) = 3.7749563384E-01 + Ven(A) = -3.0579600261E+00 + Ven(A,A) = VenO(A) = -7.2309604344E-01 + Ven(A,A') = -2.3348639827E+00 + Vee0(A) = 1.1730248682E+00 + Vee(A) = 1.1599674697E+00 + VeeC(A) = 1.3254665725E+00 + VeeX0(A) = -1.5244170432E-01 + VeeX(A) = -1.6549910282E-01 + Vnn0(A) - W(A) = 1.1299438902E+00 + Vnn(A) - W(A) = 1.1430012887E+00 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 5.5895374437E-02 + Vee(A,A) = 4.2837975938E-02 + VeeC(A,A) = 1.0337892792E-01 + VeeX0(A,A) = -4.7483553482E-02 + VeeX(A,A) = -6.0540951981E-02 + Vee0(A,A')/2 = 1.1171294938E+00 + Vee(A,A')/2 = 1.1171294938E+00 + VeeC(A,A')/2 = 1.2220876446E+00 + VeeX0(A,A')/2 = -1.0495815084E-01 + VeeX(A,A')/2 = -1.0495815084E-01 + Ee_Intra0(A) = -2.8970503516E-01 + Ee_Intra(A) = -3.0276243366E-01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.7749563384E-01 +Vneen(A,A)/2 = Vne(A,A) = -7.2309604344E-01 +Vne(A,Mol)/2 = -3.6017919730E+00 +Ven(A,Mol)/2 = -1.5289800131E+00 +Vneen(A,Mol)/2 = -5.1307719860E+00 +Vne(A,A')/2 = -3.2402439512E+00 +Ven(A,A')/2 = -1.1674319913E+00 +Vneen(A,A')/2 = -4.4076759426E+00 +Vee0(A,A) + Vee0(A,A')/2 = 1.1730248682E+00 +Vee(A,A) + Vee(A,A')/2 = 1.1599674697E+00 +VeeC(A,A) + VeeC(A,A')/2 = 1.3254665725E+00 +VeeX0(A,A) + VeeX0(A,A')/2 = -1.5244170432E-01 +VeeX(A,A) + VeeX(A,A')/2 = -1.6549910282E-01 +Vnn(A,Mol)/2 = 3.1057176275E+00 +Vee0(A,A) = 5.5895374437E-02 +Vee(A,A) = 4.2837975938E-02 +VeeC(A,A) = 1.0337892792E-01 +VeeX0(A,A) = -4.7483553482E-02 +VeeX(A,A) = -6.0540951981E-02 +Vee0(A,A')/2 = 1.1171294938E+00 +Vee(A,A')/2 = 1.1171294938E+00 +VeeC(A,A')/2 = 1.2220876446E+00 +VeeX0(A,A')/2 = -1.0495815084E-01 +VeeX(A,A')/2 = -1.0495815084E-01 +V_IQA(A) = -8.6508688885E-01 +VC_IQA(A) = -6.9958778603E-01 +VX_IQA(A) = -1.6549910282E-01 +V_IQA(A,A) = -6.8025806750E-01 +VC_IQA(A,A) = -6.1971711552E-01 +VX_IQA(A,A) = -6.0540951981E-02 +V_IQA(A,A')/2 = -1.8482882134E-01 +VC_IQA(A,A')/2 = -7.9870670509E-02 +VX_IQA(A,A')/2 = -1.0495815084E-01 +E_IQA0(A) = -4.7453385651E-01 +E_IQA(A) = -4.8759125501E-01 +E_IQA_Intra0(A) = -2.8970503516E-01 +E_IQA_Intra(A) = -3.0276243366E-01 +E_IQA_Inter0(A) = -1.8482882134E-01 +E_IQA_Inter(A) = -1.8482882134E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 51 sec + + AIMInt is Done. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h3.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h3.int new file mode 100644 index 00000000..2cb8f0b1 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h3.int @@ -0,0 +1,631 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h3.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h3.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 O1 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom H3 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 69.617 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 3.6463904068E-01 + The Beta sphere integration will be done in 1 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 3.6463904068E-01 with adaptive number of radial points. + Using 146 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 336 + Number of 1st order integration rays = 1464 + Number of 2nd order integration rays = 0 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Number of inserted trajectories = 78 for interatomic surface 1 + Maximum actual density at "infinite" end of a surface trajectory = 1.0300197631E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.3025000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.2619738640E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2275000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.1733936666E+01 + Minimum distance from nucleus to IAS = 4.6461069437E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 163 + The total number of inserted trajectories = 78 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 1800 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = -1.5124721084E-05 + (1/4) = -1.7647646053E-05 + (1/4) = -1.1578731134E-05 + + Results of the basin integration: + N = 4.8647329002E-01 q = 5.1352670998E-01 = Net Charge + G = 3.7726190951E-01 + K = 3.7727703423E-01 K_Scaled = -3.8027622443E-01 = (1+V(Mol)/T(Mol))*K + L = 1.5124721084E-05 + WeizKE = 3.2165675904E-01 + TFKE = 2.5104390993E-01 + <|L|> ~ 4.3935455500E-01 <|L+|> ~ 2.1968483986E-01 <|L-|> ~ -2.1966971514E-01 + I = 1.5008917691E-01 + = 2.0975521326E+00 + = 7.4458760622E-01 + = 4.8482185298E-01 + = 6.8700828216E-01 + = 3.1853114409E+00 + GR(-2) = -1.4427666290E+00 + GR(-1) = -1.0108893571E+00 + GR0 = -1.0536164991E+00 + GR1 = -1.5156557247E+00 + GR2 = -2.8616059887E+00 + VenO = -7.4458760622E-01 VenO_Scaled = -7.4753546476E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -3.2964554426E+00 VenT_Scaled = -3.3095062700E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = 1.9210468126E-02 2.1964693039E-01 -4.1201946000E-01 -1.9237252961E-01 + Dipole Y = -1.6696095763E-01 -1.1103959323E+00 1.9393356100E+00 8.2893967771E-01 + Dipole Z = 1.1712871272E-03 1.1712871272E-03 0.0000000000E+00 1.1712871272E-03 + |Dipole| = 1.6806658017E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 9.5506511121E-03 + QXY = -4.9844376299E-02 + QXZ = 1.9496370189E-05 + QYY = 2.7801878375E-03 + QYZ = 3.7040321596E-03 + QZZ = -1.2330838950E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -4.4027613084E-02 -1.2189351686E-02 5.6216964770E-02 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + -6.7864735432E-01 8.5275718076E-02 7.2949696393E-01 + -7.2945194397E-01 3.7583093956E-02 -6.8299880855E-01 + 8.5659966781E-02 9.9564831289E-01 -3.6698871043E-02 + +Ehrenfest Force: Using basin integral - + 6.7770388650E-04 -3.6345697864E-02 -2.0168214341E-04 + +Total Virial = -7.5453894375E-01 (-) +Basin Virial (Nuclear Origin) = -7.2845122746E-01 (-) +Surface Virial (Nuclear Origin) = -2.6087716284E-02 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = 1.9052041611E-02 + FrcAAY = -2.8400981106E-02 + FrcAAZ = -9.3701940432E-04 + FrcBAX = -1.2234296931E-01 + FrcBAY = 8.0511716872E-01 + FrcBAZ = 5.7687477425E-02 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 2.3819157597E+00 2.8268094375E-01 -1.3050483900E+00 -4.0059955915E-04 + 2 1.8745164758E-01 5.3742621643E-02 -4.1729126223E-02 -2.3320373043E-05 + 3 -7.4458760622E-01 1.9052041611E-02 -2.8400981106E-02 -9.3701940432E-04 + 4 6.7712982890E-01 -5.6369726811E-02 -7.8615156662E-02 -5.5534077973E-02 + 5 6.6282261960E-02 -3.5292939236E-03 -5.9075952825E-03 -5.0787306315E-03 + 6 1.0542279326E-01 -7.5650966735E-03 -1.3285084122E-02 -1.5322966334E-02 + Total 2.6736146852E+00 2.8801148960E-01 -1.4729863334E+00 -7.7296714275E-02 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.6531486554E+00 -1.4026919419E-01 6.8573686017E-01 -4.0059955915E-04 + 2 -1.4946974786E-01 -3.2190109523E-02 3.2442661086E-02 -2.3320373043E-05 + 3 -7.4458760622E-01 1.9052041611E-02 -2.8400981106E-02 -9.3701940432E-04 + 4 -5.9766538159E-01 4.2019660656E-02 6.9547802983E-02 4.2609966080E-02 + 5 -5.9416427326E-02 2.7574500425E-03 5.3298355334E-03 4.0778009394E-03 + 6 -9.2167624199E-02 5.3392237099E-03 1.2060008956E-02 1.1423630338E-02 + Total -3.2964554426E+00 -1.0329092770E-01 7.7671618762E-01 5.6750458020E-02 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 4.0350644151E+00 4.2295013794E-01 -1.9907852502E+00 0.0000000000E+00 + 2 3.3692139543E-01 8.5932731166E-02 -7.4171787308E-02 0.0000000000E+00 + 3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 4 1.2747952105E+00 -9.8389387466E-02 -1.4816295964E-01 -9.8144044053E-02 + 5 1.2569868929E-01 -6.2867439661E-03 -1.1237430816E-02 -9.1565315709E-03 + 6 1.9759041746E-01 -1.2904320383E-02 -2.5345093078E-02 -2.6746596672E-02 + Total 5.9700701277E+00 3.9130241729E-01 -2.2497025211E+00 -1.3404717230E-01 + + = 4.8409770333E-02 + Vol1(0.001) = 2.8346764555E+01 + Vol2(0.002) = 2.0671280862E+01 + Vol3(0.0004) = 4.0720693477E+01 + N(Vol1) = 4.7034825620E-01 + N(Vol2) = 4.5942215625E-01 + N(Vol3) = 4.7828363133E-01 + d(Vol1) = 1.6592661053E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.2225142183E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.1745468716E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.32 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.04 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.72 + Maximum distance reached from nucleus = 1.2998742304E+01 + Integration volume = 1.8899073828E+03 + Maximum electron density at an "infinite" integration point ~ 7.5646803236E-11 + +Basin Integral of GradRho = 1.4604861671E-01 -6.3141873243E-01 -1.5077605204E-03 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.8647329002E-01 + - = 1.9210468126E-02 + - = -1.6696095763E-01 + - = 1.1712871272E-03 + - = -2.2581921035E-01 + - = -1.6614792100E-02 + - = 6.4987900628E-06 + - = -2.2807603144E-01 + - = 1.2346773865E-03 + - = -2.3311304037E-01 + - = 6.9031424498E-02 + - = -1.6001436957E-01 + - = 5.2866541053E-04 + - = -2.4005351052E-02 + - = 3.0023988321E-05 + - = 2.3090756119E-02 + - = -3.5777525705E-01 + - = 2.2115688101E-03 + - = -1.7884233943E-01 + - = 1.1674921734E-03 + - = -4.8603043957E-01 + - = -2.6814955102E-03 + - = 1.3604062576E-03 + - = -2.4932153013E-01 + - = 1.0895533577E-03 + - = -1.6864185426E-01 + - = -6.0878264124E-02 + - = 1.5329094044E-04 + - = -8.5901764206E-05 + - = 1.8082619103E-03 + - = -7.8645924967E-01 + - = 5.4165664246E-03 + - = -2.7871044673E-01 + - = 2.2854530248E-03 + - = -5.1947408944E-01 + - = 4.2570340098E-01 + - = -5.3715475200E-01 + - = -5.0197722008E-03 + - = -5.0229771764E-02 + - = 1.9479205287E-03 + - = 8.6552416297E-02 + - = -5.2161335090E-01 + - = 3.0145903913E-03 + - = -2.0480502264E-01 + - = -4.2006604572E-03 + - = -1.7310572782E-01 + - = 8.6468190952E-04 + - = -1.7640661673E-02 + - = 3.1318254726E-03 + - = 8.7973105591E-02 + - = -2.1616868662E+00 + - = 1.7520304786E-02 + - = -5.8784126239E-01 + - = 6.6233514353E-03 + - = -6.8120532506E-01 + - = -1.3064136464E-02 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.8647329002E-01 + Q[1,0] = 1.1712871272E-03 + Q[1,1,c] = 1.9210468126E-02 + Q[1,1,s] = -1.6696095763E-01 + Q[2,0] = -6.1654194748E-03 + Q[2,1,c] = 1.1256234577E-05 + Q[2,1,s] = 2.1385239644E-03 + Q[2,2,c] = 1.9544643970E-03 + Q[2,2,s] = -2.8777664074E-02 + Q[3,0] = -2.9428591575E-03 + Q[3,1,c] = 2.8987844001E-02 + Q[3,1,s] = -1.2099238118E-01 + Q[3,2,c] = -3.2589284198E-03 + Q[3,2,s] = 1.1628240675E-04 + Q[3,3,c] = 1.1150782190E-01 + Q[3,3,s] = -9.6661223954E-02 + Q[4,0] = 1.5840803246E-01 + Q[4,1,c] = 2.1281781174E-03 + Q[4,1,s] = -8.2033808877E-03 + Q[4,2,c] = 2.0123647197E-01 + Q[4,2,s] = 7.0485725035E-02 + Q[4,3,c] = 1.8836008217E-03 + Q[4,3,s] = -4.4926684625E-03 + Q[4,4,c] = 1.6523573233E-01 + Q[4,4,s] = 1.7214836312E-01 + Q[5,0] = 9.5656212103E-03 + Q[5,1,c] = 1.4030811135E-02 + Q[5,1,s] = 1.5494087724E-01 + Q[5,2,c] = 2.2852063095E-03 + Q[5,2,s] = 1.7681362071E-02 + Q[5,3,c] = 3.6768636767E-02 + Q[5,3,s] = 1.4663180595E-01 + Q[5,4,c] = -1.2394948315E-02 + Q[5,4,s] = 9.6127891430E-03 + Q[5,5,c] = 4.3828240194E-02 + Q[5,5,s] = 2.5864642783E-01 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000001775 0.0000088763 0.0000364926 + 2 2 2.0000000000 Alpha,Beta 0.0000000035 0.0000001769 0.0000007272 + 3 3 2.0000000000 Alpha,Beta 0.0772949181 3.8647459066 15.8888308397 + 4 4 2.0000000000 Alpha,Beta 0.0006153450 0.0307672499 0.1264910141 + 5 5 2.0000000000 Alpha,Beta 0.2422463170 12.1123158516 49.7964270598 + 6 6 2.0000000000 Alpha,Beta 0.0154761948 0.7738097420 3.1813041246 + 7 7 2.0000000000 Alpha,Beta 0.1308535894 6.5426794701 26.8984119140 + 8 8 2.0000000000 Alpha,Beta 0.0007959840 0.0397991998 0.1636233712 + 9 9 2.0000000000 Alpha,Beta 0.0176231728 0.8811586414 3.6226393493 + 10 10 2.0000000000 Alpha,Beta 0.0015675877 0.0783793865 0.3222351076 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000000888 + -0.0000000005 0.0000000018 + 0.0000298106 -0.0000000251 0.0386474591 + -0.0000026379 0.0000000129 -0.0034414796 0.0003076725 + -0.0000484850 -0.0000001392 -0.0664025967 0.0058747569 0.1211231585 + -0.0000122051 0.0000000389 -0.0168985138 0.0015113429 0.0300359490 0.0077380974 + -0.0000335938 -0.0000001430 -0.0470590982 0.0042155818 0.0827413310 0.0218131362 + 0.0654267947 + 0.0000022355 -0.0000000106 0.0031798007 -0.0002903751 -0.0055577092 -0.0015503891 + -0.0044436773 0.0003979920 + -0.0000005618 -0.0000001993 -0.0007866792 0.0000196576 0.0014675152 -0.0003492261 + 0.0012796750 0.0008060041 0.0088115864 + 0.0000031118 -0.0000000800 0.0044134542 -0.0004059613 -0.0077184524 -0.0021725470 + -0.0062202037 0.0005445041 0.0010741742 0.0007837939 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.4323664501E-01 + Beta electrons (NBeta) = 2.4323664501E-01 + Total electrons (N) = 4.8647329002E-01 + Alpha Fermi correlation (FOOAlpha) = -5.1368367521E-02 + Beta Fermi correlation (FOOBeta) = -5.1368367521E-02 + Total Fermi correlation (FOO) = -1.0273673504E-01 + Alpha fluctuation (FLAlpha) = 1.9186827749E-01 + Beta fluctuation (FLBeta) = 1.9186827749E-01 + Total fluctuation (FL) = 3.8373655498E-01 + Alpha localization index (LIAlpha) = 5.1368367521E-02 + Beta localization index (LIBeta) = 5.1368367521E-02 + Total localization index (LI) = 1.0273673504E-01 + Alpha % localization (%LocAlpha) = 2.1118679514E+01 ( 1.0559339757E+01) + Beta % localization (%LocBeta) = 2.1118679514E+01 ( 1.0559339757E+01) + Total % localization (%Loc) = 2.1118679514E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.9186827749E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.9186827749E-01 + Total delocalization index (DI(A,A')/2) = 3.8373655498E-01 + Alpha % delocalization (%DelocAlpha) = 7.8881320486E+01 ( 3.9440660243E+01) + Beta % delocalization (%DelocBeta) = 7.8881320486E+01 ( 3.9440660243E+01) + Total % delocalization (%Deloc) = 7.8881320486E+01 + D2(A,A) = 6.6959763433E-02 + D2(A,A') = 4.5545364918E+00 + D2(A,Mol) = 4.6214962552E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.4323664501E-01 + N_beta = 2.4323664501E-01 + N_total = 4.8647329002E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = 9.6052340628E-03 + Mu_Intra_X_beta = 9.6052340628E-03 + Mu_Intra_X_total = 1.9210468126E-02 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -8.3480478813E-02 + Mu_Intra_Y_beta = -8.3480478813E-02 + Mu_Intra_Y_total = -1.6696095763E-01 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 5.8564356360E-04 + Mu_Intra_Z_beta = 5.8564356360E-04 + Mu_Intra_Z_total = 1.1712871272E-03 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.4033290086E-02 + |Mu_Intra_beta| = 8.4033290086E-02 + |Mu_Intra_total| = 1.6806658017E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.8863095476E-01 + G_beta = 1.8863095476E-01 + G_total = 3.7726190951E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.8863851712E-01 + K_beta = 1.8863851712E-01 + K_total = 3.7727703423E-01 + K_spin = 0.0000000000E+00 + L_alpha = 7.5623605422E-06 + L_beta = 7.5623605422E-06 + L_total = 1.5124721084E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H3 O1 + Area(0.001) = 2.4119261775E+01 + Area(0.002) = 1.9329249310E+01 + Area(0.0004) = 3.1095918644E+01 + Full Integration Area = 4.0843644681E+02 + Surface Integral of Rho(r) = 7.0403426694E-01 + Flux of GradRho = -1.1007437225E-04 + Ehrenfest Force: + 6.6976766103E-04 -3.6333207804E-02 -2.0231021041E-04 + Surface Virial (Nuclear Origin) = -2.6157583994E-02 + Surface Integral of G(r) = 4.8246904903E-01 + Surface Integral of K(r) = 3.8239314596E-01 + Surface Integral of L(r) = -1.0007590308E-01 + Surface Integral of DelSqRho(r) = 4.0030361231E-01 + Surface Integral of V(r) = -8.6486219499E-01 +Interatomic Surfaces Total + Area(0.001) = 2.4119261775E+01 + Area(0.002) = 1.9329249310E+01 + Area(0.0004) = 3.1095918644E+01 + Full Integration Area = 4.0843644681E+02 + Surface Integral of Rho(r) = 7.0403426694E-01 + Flux of GradRho = -1.1007437225E-04 + Ehrenfest Force: + 6.6976766103E-04 -3.6333207804E-02 -2.0231021041E-04 + Surface Virial (Nuclear Origin) = -2.6157583994E-02 + Surface Integral of G(r) = 4.8246904903E-01 + Surface Integral of K(r) = 3.8239314596E-01 + Surface Integral of L(r) = -1.0007590308E-01 + Surface Integral of DelSqRho(r) = 4.0030361231E-01 + Surface Integral of V(r) = -8.6486219499E-01 + Validation = 4.0582189095E-01 4.0580337101E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.7694948583E+01 +Surface Integral of ESP = 1.4382394794E+00 +Maximum ESP = 7.1862583479E-02 +Minimum ESP = 2.1324506395E-02 +Average ESP = 5.1931473175E-02 +Mean Absolute Deviation of ESP = 1.0433863031E-02 +Variance of ESP = 1.5648940376E-04 +Surface Integral of |ESP| = 1.4382394794E+00 +Surface Integral of ESP*ESP = 7.9023860937E-02 +Area_ESP+ = 2.7694948583E+01 +Surface Integral of ESP+ = 1.4382394794E+00 +Maximum ESP+ = 7.1862583479E-02 +Minimum ESP+ = 2.1324506395E-02 +Average ESP+ = 5.1931473175E-02 +Mean Absolute Deviation of ESP+ = 1.0433863031E-02 +Variance of ESP+ = 1.5648940376E-04 +Surface Integral of |ESP+| = 1.4382394794E+00 +Surface Integral of ESP+*ESP+ = 7.9023860937E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.3038332096E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 3.5155318099E+01 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = -1 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 0 +SHM_MO_NRadPts_B = 68 +SHM_MO_NRadPts_A = 240 +SHM_MO_RMax = 10.6339 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 0 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 0 +SHM_MO_L2DCB = 0 +SHM_MO_L2DCA = 0 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 25.826 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 2 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.7727703423E-01 + T(A) = 3.7727703423E-01 + Ven(A) = -3.2964554426E+00 + Ven(A,A) = VenO(A) = -7.4458760622E-01 + Ven(A,A') = -2.5518678363E+00 + Vee0(A) = 1.2858720065E+00 + Vee(A) = 1.2711464702E+00 + VeeC(A) = 1.4461531491E+00 + VeeX0(A) = -1.6028114263E-01 + VeeX(A) = -1.7500667894E-01 + Vnn0(A) - W(A) = 1.2560293676E+00 + Vnn(A) - W(A) = 1.2707549039E+00 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 6.3678919299E-02 + Vee(A,A) = 4.8953382982E-02 + VeeC(A,A) = 1.1795266531E-01 + VeeX0(A,A) = -5.4273746008E-02 + VeeX(A,A) = -6.8999282325E-02 + Vee0(A,A')/2 = 1.2221930872E+00 + Vee(A,A')/2 = 1.2221930872E+00 + VeeC(A,A')/2 = 1.3282004838E+00 + VeeX0(A,A')/2 = -1.0600739662E-01 + VeeX(A,A')/2 = -1.0600739662E-01 + Ee_Intra0(A) = -3.0363165269E-01 + Ee_Intra(A) = -3.1835718900E-01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.7727703423E-01 +Vneen(A,A)/2 = Vne(A,A) = -7.4458760622E-01 +Vne(A,Mol)/2 = -3.4727408750E+00 +Ven(A,Mol)/2 = -1.6482277213E+00 +Vneen(A,Mol)/2 = -5.1209685963E+00 +Vne(A,A')/2 = -3.1004470719E+00 +Ven(A,A')/2 = -1.2759339182E+00 +Vneen(A,A')/2 = -4.3763809901E+00 +Vee0(A,A) + Vee0(A,A')/2 = 1.2858720065E+00 +Vee(A,A) + Vee(A,A')/2 = 1.2711464702E+00 +VeeC(A,A) + VeeC(A,A')/2 = 1.4461531491E+00 +VeeX0(A,A) + VeeX0(A,A')/2 = -1.6028114263E-01 +VeeX(A,A) + VeeX(A,A')/2 = -1.7500667894E-01 +Vnn(A,Mol)/2 = 2.9850350639E+00 +Vee0(A,A) = 6.3678919299E-02 +Vee(A,A) = 4.8953382982E-02 +VeeC(A,A) = 1.1795266531E-01 +VeeX0(A,A) = -5.4273746008E-02 +VeeX(A,A) = -6.8999282325E-02 +Vee0(A,A')/2 = 1.2221930872E+00 +Vee(A,A')/2 = 1.2221930872E+00 +VeeC(A,A')/2 = 1.3282004838E+00 +VeeX0(A,A')/2 = -1.0600739662E-01 +VeeX(A,A')/2 = -1.0600739662E-01 +V_IQA(A) = -8.6478706224E-01 +VC_IQA(A) = -6.8978038330E-01 +VX_IQA(A) = -1.7500667894E-01 +V_IQA(A,A) = -6.9563422324E-01 +VC_IQA(A,A) = -6.2663494091E-01 +VX_IQA(A,A) = -6.8999282325E-02 +V_IQA(A,A')/2 = -1.6915283900E-01 +VC_IQA(A,A')/2 = -6.3145442386E-02 +VX_IQA(A,A')/2 = -1.0600739662E-01 +E_IQA0(A) = -4.7278449169E-01 +E_IQA(A) = -4.8751002801E-01 +E_IQA_Intra0(A) = -3.0363165269E-01 +E_IQA_Intra(A) = -3.1835718900E-01 +E_IQA_Inter0(A) = -1.6915283900E-01 +E_IQA_Inter(A) = -1.6915283900E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 52 sec + + AIMInt is Done. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h5.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h5.int new file mode 100644 index 00000000..062b0035 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h5.int @@ -0,0 +1,631 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h5.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h5.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) -3.5456324459E+00 -3.4724257176E+00 -4.2585350231E+00 O4 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom H5 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 69.617 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 3.3073449812E-01 + The Beta sphere integration will be done in 1 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 3.3073449812E-01 with adaptive number of radial points. + Using 110 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 374 + Number of 1st order integration rays = 1426 + Number of 2nd order integration rays = 0 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Number of inserted trajectories = 90 for interatomic surface 1 + Maximum actual density at "infinite" end of a surface trajectory = 1.0333037628E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.2650000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.2162684774E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2075000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.1664836579E+01 + Minimum distance from nucleus to IAS = 4.3071046806E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 175 + The total number of inserted trajectories = 90 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 1800 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = -1.7020786549E-05 + (1/4) = -1.6564663499E-05 + (1/4) = -2.2617020609E-05 + + Results of the basin integration: + N = 4.8313475791E-01 q = 5.1686524209E-01 = Net Charge + G = 3.8623665401E-01 + K = 3.8625367479E-01 K_Scaled = -3.8932422542E-01 = (1+V(Mol)/T(Mol))*K + L = 1.7020786549E-05 + WeizKE = 3.2711111135E-01 + TFKE = 2.5952613925E-01 + <|L|> ~ 4.4652709241E-01 <|L+|> ~ 2.2327205660E-01 <|L-|> ~ -2.2325503581E-01 + I = 1.4792955911E-01 + = 2.1838512691E+00 + = 7.5394405850E-01 + = 4.7831372800E-01 + = 6.8106390946E-01 + = 3.2711311115E+00 + GR(-2) = -1.4791000382E+00 + GR(-1) = -1.0183249193E+00 + GR0 = -1.0496293971E+00 + GR1 = -1.5058915693E+00 + GR2 = -2.8608895269E+00 + VenO = -7.5394405850E-01 VenO_Scaled = -7.5692895970E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -3.2218833037E+00 VenT_Scaled = -3.2346388964E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = 2.2426095876E-03 1.7306356485E+00 -3.5774553800E+00 -1.8468197315E+00 + Dipole Y = 9.2393803221E-02 1.8890843514E+00 -3.7188186500E+00 -1.8297342986E+00 + Dipole Z = 1.5407417881E-01 2.3815194011E+00 -4.6104015200E+00 -2.2288821189E+00 + |Dipole| = 1.7966773986E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 9.3299594054E-03 + QXY = 1.8284222498E-02 + QXZ = 2.2008000463E-02 + QYY = 3.0837736509E-02 + QYZ = 3.0916103056E-03 + QZZ = -4.0167695914E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -4.8712451675E-02 5.0100457205E-03 4.3702405955E-02 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + -3.6740610693E-01 7.5229095339E-01 5.4687391055E-01 + 4.8349829349E-02 -5.7175391198E-01 8.1899924184E-01 + 9.2880301819E-01 3.2734658327E-01 1.7369273970E-01 + +Ehrenfest Force: Using basin integral - + -6.7000985692E-04 3.0099012317E-02 5.3817752602E-02 + +Total Virial = -7.7249032880E-01 (-) +Basin Virial (Nuclear Origin) = -7.3489339782E-01 (-) +Surface Virial (Nuclear Origin) = -3.7596930983E-02 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = 8.8431672229E-03 + FrcAAY = 1.5054081097E-02 + FrcAAZ = 6.1219236871E-03 + FrcBAX = -1.0724273527E-01 + FrcBAY = -4.8666748627E-01 + FrcBAZ = -6.7568338816E-01 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 6.2313619900E-01 5.0138767962E-02 5.0101161300E-02 6.1322312457E-02 + 2 6.6500342449E-02 5.9269613113E-03 3.9026197997E-03 4.7716790123E-03 + 3 6.7432132634E-02 3.6036705395E-03 6.2793006022E-03 4.9747616340E-03 + 4 2.4991599155E+00 9.8692617397E-02 8.2195008516E-01 1.1937117244E+00 + 5 -7.5394405850E-01 8.8431672229E-03 1.5054081097E-02 6.1219236871E-03 + 6 1.8523470145E-01 3.4251902104E-02 5.1908601528E-02 2.1917102462E-02 + Total 2.6875192326E+00 2.0145708654E-01 9.4919584948E-01 1.2928195036E+00 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -5.3296694935E-01 -3.6235425157E-02 -3.9686110974E-02 -4.9991364150E-02 + 2 -5.8131966058E-02 -4.5508877004E-03 -3.2967903883E-03 -4.1537822155E-03 + 3 -5.8266556652E-02 -2.6830734266E-03 -4.9581302137E-03 -4.1817699369E-03 + 4 -1.6734851385E+00 -4.4225661510E-02 -4.0511667911E-01 -5.9806715969E-01 + 5 -7.5394405850E-01 8.8431672229E-03 1.5054081097E-02 6.1219236871E-03 + 6 -1.4508863463E-01 -1.9547687475E-02 -3.3609775588E-02 -1.9289312165E-02 + Total -3.2218833037E+00 -9.8399568045E-02 -4.7161340518E-01 -6.6956146447E-01 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 1.1561031484E+00 8.6374193119E-02 8.9787272273E-02 1.1131367661E-01 + 2 1.2463230851E-01 1.0477849012E-02 7.1994101880E-03 8.9254612278E-03 + 3 1.2569868929E-01 6.2867439661E-03 1.1237430816E-02 9.1565315709E-03 + 4 4.1726450540E+00 1.4291827891E-01 1.2270667643E+00 1.7917788841E+00 + 5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6 3.3032333608E-01 5.3799589579E-02 8.5518377116E-02 4.1206414627E-02 + Total 5.9094025362E+00 2.9985665458E-01 1.4208092547E+00 1.9623809681E+00 + + = 5.3102172517E-02 + Vol1(0.001) = 2.7546341035E+01 + Vol2(0.002) = 2.0080118120E+01 + Vol3(0.0004) = 3.9696379186E+01 + N(Vol1) = 4.6718805884E-01 + N(Vol2) = 4.5654913884E-01 + N(Vol3) = 4.7497141576E-01 + d(Vol1) = 1.6960076776E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.2736377152E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.1965106780E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.35 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.06 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.76 + Maximum distance reached from nucleus = 1.2998742304E+01 + Integration volume = 2.0486747556E+03 + Maximum electron density at an "infinite" integration point ~ 4.2269685496E-11 + +Basin Integral of GradRho = 5.2145128912E-02 3.8573102242E-01 5.4698757247E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.8313475791E-01 + - = 2.2426095876E-03 + - = 9.2393803221E-02 + - = 1.5407417881E-01 + - = -2.2391131669E-01 + - = 6.0947408327E-03 + - = 7.3360001544E-03 + - = -2.1674205765E-01 + - = 1.0305367685E-03 + - = -2.4041053513E-01 + - = 1.3894404085E-02 + - = 9.5922027535E-02 + - = 1.5411067951E-01 + - = -5.0816883269E-03 + - = -1.1895408833E-02 + - = -6.2202198061E-03 + - = 2.4823784259E-01 + - = 1.0200278793E-01 + - = 2.6319905812E-02 + - = 3.7934443930E-01 + - = -4.9290494411E-01 + - = 1.1235334058E-02 + - = 7.5096009123E-03 + - = -1.8851090341E-01 + - = -5.0585227390E-02 + - = -2.5870162350E-01 + - = 2.1265995257E-02 + - = 1.4231186974E-02 + - = 1.5374515526E-02 + - = 1.4329558871E-02 + - = -6.0731773376E-01 + - = -9.1338083662E-02 + - = -1.9743700896E-01 + - = -2.2649471579E-02 + - = -8.8160936187E-01 + - = 1.1740024519E-01 + - = 3.6270871923E-01 + - = 5.7116514409E-01 + - = -1.4985482280E-02 + - = -4.2324013302E-02 + - = -7.8816494003E-03 + - = 3.2913603578E-01 + - = 1.5728634834E-01 + - = 9.2416926650E-02 + - = 5.6034817927E-01 + - = -5.7226435307E-02 + - = -4.5487540170E-02 + - = -1.6266091078E-02 + - = -3.8369774781E-02 + - = -2.7102198060E-02 + - = 1.5148156647E+00 + - = 3.6206783259E-01 + - = 2.0627934086E-01 + - = 3.9617766669E-01 + - = 5.4124643543E-02 + - = 2.5276400461E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.8313475791E-01 + Q[1,0] = 1.5407417881E-01 + Q[1,1,c] = 2.2426095876E-03 + Q[1,1,s] = 9.2393803221E-02 + Q[2,0] = -2.0083847957E-02 + Q[2,1,c] = 1.2706324992E-02 + Q[2,1,s] = 1.7849420422E-03 + Q[2,2,c] = -6.2087604501E-03 + Q[2,2,s] = 1.0556400781E-02 + Q[3,0] = -4.8257618537E-03 + Q[3,1,c] = -2.0633028827E-02 + Q[3,1,s] = -1.4628367862E-01 + Q[3,2,c] = 1.0090649815E-01 + Q[3,2,s] = -4.6070720308E-02 + Q[3,3,c] = 2.3036773014E-02 + Q[3,3,s] = 3.1249817583E-02 + Q[4,0] = -6.7160146239E-02 + Q[4,1,c] = -6.2487619874E-03 + Q[4,1,s] = 2.6497676901E-01 + Q[4,2,c] = -2.6944645787E-01 + Q[4,2,s] = 6.6797794660E-02 + Q[4,3,c] = -7.3592532287E-02 + Q[4,3,s] = -1.2637247393E-01 + Q[4,4,c] = 2.2808515732E-02 + Q[4,4,s] = -2.9671095965E-02 + Q[5,0] = 8.4646453812E-02 + Q[5,1,c] = 4.9941222966E-02 + Q[5,1,s] = -2.9800748121E-01 + Q[5,2,c] = 3.0547111574E-01 + Q[5,2,s] = 5.6727139470E-02 + Q[5,3,c] = 4.3310098396E-03 + Q[5,3,s] = 1.7579740893E-01 + Q[5,4,c] = -2.3261537702E-02 + Q[5,4,s] = 2.8073516024E-02 + Q[5,5,c] = -1.3243438614E-02 + Q[5,5,s] = 2.5956978486E-02 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000000023 0.0000001150 0.0000004761 + 2 2 2.0000000000 Alpha,Beta 0.0000002472 0.0000123588 0.0000511611 + 3 3 2.0000000000 Alpha,Beta 0.0004468354 0.0223417687 0.0924866960 + 4 4 2.0000000000 Alpha,Beta 0.0892915119 4.4645755961 18.4816990416 + 5 5 2.0000000000 Alpha,Beta 0.0044718577 0.2235928869 0.9255922213 + 6 6 2.0000000000 Alpha,Beta 0.2395038961 11.9751948056 49.5728970415 + 7 7 2.0000000000 Alpha,Beta 0.0046082395 0.2304119729 0.9538207266 + 8 8 2.0000000000 Alpha,Beta 0.1248346331 6.2417316544 25.8384707462 + 9 9 2.0000000000 Alpha,Beta 0.0009104060 0.0455202997 0.1884372794 + 10 10 2.0000000000 Alpha,Beta 0.0190671287 0.9533564374 3.9465446101 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000000012 + 0.0000000003 0.0000001236 + -0.0000000006 0.0000025302 0.0002234177 + -0.0000000376 0.0000356248 0.0031578764 0.0446457560 + -0.0000000050 0.0000074513 0.0006892667 0.0097711878 0.0022359289 + 0.0000000290 -0.0000540882 -0.0050196071 -0.0711808780 -0.0163591322 0.1197519481 + -0.0000000056 0.0000070809 0.0006602381 0.0093802201 0.0022209345 -0.0163008601 + 0.0023041197 + 0.0000000889 -0.0000364196 -0.0034766529 -0.0491350455 -0.0109860482 0.0800736959 + -0.0102939824 0.0624173165 + 0.0000000072 -0.0000020218 -0.0001826219 -0.0026126877 -0.0006867057 0.0050805012 + -0.0008316241 0.0023635104 0.0004552030 + -0.0000002116 -0.0000013442 -0.0001255592 -0.0018473463 -0.0004140342 0.0032475770 + 0.0000006958 0.0020615559 -0.0007629733 0.0095335644 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.4156737896E-01 + Beta electrons (NBeta) = 2.4156737896E-01 + Total electrons (N) = 4.8313475791E-01 + Alpha Fermi correlation (FOOAlpha) = -5.0226616556E-02 + Beta Fermi correlation (FOOBeta) = -5.0226616556E-02 + Total Fermi correlation (FOO) = -1.0045323311E-01 + Alpha fluctuation (FLAlpha) = 1.9134076240E-01 + Beta fluctuation (FLBeta) = 1.9134076240E-01 + Total fluctuation (FL) = 3.8268152480E-01 + Alpha localization index (LIAlpha) = 5.0226616556E-02 + Beta localization index (LIBeta) = 5.0226616556E-02 + Total localization index (LI) = 1.0045323311E-01 + Alpha % localization (%LocAlpha) = 2.0791969832E+01 ( 1.0395984916E+01) + Beta % localization (%LocBeta) = 2.0791969832E+01 ( 1.0395984916E+01) + Total % localization (%Loc) = 2.0791969832E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.9134076240E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.9134076240E-01 + Total delocalization index (DI(A,A')/2) = 3.8268152480E-01 + Alpha % delocalization (%DelocAlpha) = 7.9208030168E+01 ( 3.9604015084E+01) + Beta % delocalization (%DelocBeta) = 7.9208030168E+01 ( 3.9604015084E+01) + Total % delocalization (%Deloc) = 7.9208030168E+01 + D2(A,A) = 6.6482980595E-02 + D2(A,A') = 4.5232972196E+00 + D2(A,Mol) = 4.5897802002E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.4156737896E-01 + N_beta = 2.4156737896E-01 + N_total = 4.8313475791E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = 1.1213047938E-03 + Mu_Intra_X_beta = 1.1213047938E-03 + Mu_Intra_X_total = 2.2426095876E-03 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = 4.6196901611E-02 + Mu_Intra_Y_beta = 4.6196901611E-02 + Mu_Intra_Y_total = 9.2393803221E-02 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 7.7037089405E-02 + Mu_Intra_Z_beta = 7.7037089405E-02 + Mu_Intra_Z_total = 1.5407417881E-01 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.9833869932E-02 + |Mu_Intra_beta| = 8.9833869932E-02 + |Mu_Intra_total| = 1.7966773986E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.9311832700E-01 + G_beta = 1.9311832700E-01 + G_total = 3.8623665401E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.9312683740E-01 + K_beta = 1.9312683740E-01 + K_total = 3.8625367479E-01 + K_spin = 0.0000000000E+00 + L_alpha = 8.5103932747E-06 + L_beta = 8.5103932747E-06 + L_total = 1.7020786549E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H5 O4 + Area(0.001) = 2.4068478804E+01 + Area(0.002) = 1.9283269633E+01 + Area(0.0004) = 3.1073973981E+01 + Full Integration Area = 3.8719647133E+02 + Surface Integral of Rho(r) = 7.3383837838E-01 + Flux of GradRho = -9.2335503931E-05 + Ehrenfest Force: + -6.7523536018E-04 3.0135159099E-02 5.3879683614E-02 + Surface Virial (Nuclear Origin) = -3.7592133729E-02 + Surface Integral of G(r) = 5.2130389656E-01 + Surface Integral of K(r) = 4.4074442325E-01 + Surface Integral of L(r) = -8.0559473312E-02 + Surface Integral of DelSqRho(r) = 3.2223789325E-01 + Surface Integral of V(r) = -9.6204831981E-01 +Interatomic Surfaces Total + Area(0.001) = 2.4068478804E+01 + Area(0.002) = 1.9283269633E+01 + Area(0.0004) = 3.1073973981E+01 + Full Integration Area = 3.8719647133E+02 + Surface Integral of Rho(r) = 7.3383837838E-01 + Flux of GradRho = -9.2335503931E-05 + Ehrenfest Force: + -6.7523536018E-04 3.0135159099E-02 5.3879683614E-02 + Surface Virial (Nuclear Origin) = -3.7592133729E-02 + Surface Integral of G(r) = 5.2130389656E-01 + Surface Integral of K(r) = 4.4074442325E-01 + Surface Integral of L(r) = -8.0559473312E-02 + Surface Integral of DelSqRho(r) = 3.2223789325E-01 + Surface Integral of V(r) = -9.6204831981E-01 + Validation = 3.9978244394E-01 3.9977487666E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.6807518667E+01 +Surface Integral of ESP = 8.8249693708E-01 +Maximum ESP = 5.3135462790E-02 +Minimum ESP = 6.5484819235E-03 +Average ESP = 3.2919754642E-02 +Mean Absolute Deviation of ESP = 1.0371736487E-02 +Variance of ESP = 1.5072242865E-04 +Surface Integral of |ESP| = 8.8249693708E-01 +Surface Integral of ESP*ESP = 3.3092076961E-02 +Area_ESP+ = 2.6807518667E+01 +Surface Integral of ESP+ = 8.8249693708E-01 +Maximum ESP+ = 5.3135462790E-02 +Minimum ESP+ = 6.5484819235E-03 +Average ESP+ = 3.2919754642E-02 +Mean Absolute Deviation of ESP+ = 1.0371736487E-02 +Variance of ESP+ = 1.5072242865E-04 +Surface Integral of |ESP+| = 8.8249693708E-01 +Surface Integral of ESP+*ESP+ = 3.3092076961E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 2.2204346321E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 3.4102375427E+01 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = -1 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 0 +SHM_MO_NRadPts_B = 62 +SHM_MO_NRadPts_A = 240 +SHM_MO_RMax = 10.3350 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 0 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 0 +SHM_MO_L2DCB = 0 +SHM_MO_L2DCA = 0 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 25.488 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 2 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.8625367479E-01 + T(A) = 3.8625367479E-01 + Ven(A) = -3.2218833037E+00 + Ven(A,A) = VenO(A) = -7.5394405850E-01 + Ven(A,A') = -2.4679392452E+00 + Vee0(A) = 1.2482998751E+00 + Vee(A) = 1.2339654294E+00 + VeeC(A) = 1.4108193945E+00 + VeeX0(A) = -1.6251951937E-01 + VeeX(A) = -1.7685396505E-01 + Vnn0(A) - W(A) = 1.2010760790E+00 + Vnn(A) - W(A) = 1.2154105246E+00 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 6.4103024332E-02 + Vee(A,A) = 4.9768578651E-02 + VeeC(A,A) = 1.1829484760E-01 + VeeX0(A,A) = -5.4191823266E-02 + VeeX(A,A) = -6.8526268947E-02 + Vee0(A,A')/2 = 1.1841968508E+00 + Vee(A,A')/2 = 1.1841968508E+00 + VeeC(A,A')/2 = 1.2925245469E+00 + VeeX0(A,A')/2 = -1.0832769611E-01 + VeeX(A,A')/2 = -1.0832769611E-01 + Ee_Intra0(A) = -3.0358735937E-01 + Ee_Intra(A) = -3.1792180506E-01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.8625367479E-01 +Vneen(A,A)/2 = Vne(A,A) = -7.5394405850E-01 +Vne(A,Mol)/2 = -3.4618567219E+00 +Ven(A,Mol)/2 = -1.6109416518E+00 +Vneen(A,Mol)/2 = -5.0727983738E+00 +Vne(A,A')/2 = -3.0848846927E+00 +Ven(A,A')/2 = -1.2339696226E+00 +Vneen(A,A')/2 = -4.3188543153E+00 +Vee0(A,A) + Vee0(A,A')/2 = 1.2482998751E+00 +Vee(A,A) + Vee(A,A')/2 = 1.2339654294E+00 +VeeC(A,A) + VeeC(A,A')/2 = 1.4108193945E+00 +VeeX0(A,A) + VeeX0(A,A')/2 = -1.6251951937E-01 +VeeX(A,A) + VeeX(A,A')/2 = -1.7685396505E-01 +Vnn(A,Mol)/2 = 2.9547012681E+00 +Vee0(A,A) = 6.4103024332E-02 +Vee(A,A) = 4.9768578651E-02 +VeeC(A,A) = 1.1829484760E-01 +VeeX0(A,A) = -5.4191823266E-02 +VeeX(A,A) = -6.8526268947E-02 +Vee0(A,A')/2 = 1.1841968508E+00 +Vee(A,A')/2 = 1.1841968508E+00 +VeeC(A,A')/2 = 1.2925245469E+00 +VeeX0(A,A')/2 = -1.0832769611E-01 +VeeX(A,A')/2 = -1.0832769611E-01 +V_IQA(A) = -8.8413167622E-01 +VC_IQA(A) = -7.0727771117E-01 +VX_IQA(A) = -1.7685396505E-01 +V_IQA(A,A) = -7.0417547985E-01 +VC_IQA(A,A) = -6.3564921090E-01 +VX_IQA(A,A) = -6.8526268947E-02 +V_IQA(A,A')/2 = -1.7995619637E-01 +VC_IQA(A,A')/2 = -7.1628500264E-02 +VX_IQA(A,A')/2 = -1.0832769611E-01 +E_IQA0(A) = -4.8354355574E-01 +E_IQA(A) = -4.9787800143E-01 +E_IQA_Intra0(A) = -3.0358735937E-01 +E_IQA_Intra(A) = -3.1792180506E-01 +E_IQA_Inter0(A) = -1.7995619637E-01 +E_IQA_Inter(A) = -1.7995619637E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 45 sec + + AIMInt is Done. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h6.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h6.int new file mode 100644 index 00000000..cd4b04d1 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/h6.int @@ -0,0 +1,658 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/h6.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/h6.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) -1.3329357989E+00 -9.6895211211E-01 -2.0078200869E+00 O1 + 2 BCP (Bond) -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 O4 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom H6 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 70.625 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 3.2341584191E-01 + The Beta sphere integration will be done in 1 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 3.2341584191E-01 with adaptive number of radial points. + Using 110 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 177 + Number of 1st order integration rays = 3666 + Number of 2nd order integration rays = 3 + Number of 3rd order integration rays = 654 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 2 + Number of inserted trajectories = 129 for interatomic surface 1 + Number of inserted trajectories = 134 for interatomic surface 2 + Maximum actual density at "infinite" end of a surface trajectory = 1.0502327334E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.4975000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.3477893424E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.1600000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.2167291088E+01 + Minimum distance from nucleus to IAS = 4.2338286029E-01 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 876 + The total number of inserted trajectories = 263 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 4500 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = -2.3364690007E-05 + (1/4) = -2.3837639714E-05 + (1/4) = -2.6275104450E-05 + + Results of the basin integration: + N = 4.5771916614E-01 q = 5.4228083386E-01 = Net Charge + G = 3.6957801849E-01 + K = 3.6960138318E-01 K_Scaled = -3.7253955525E-01 = (1+V(Mol)/T(Mol))*K + L = 2.3364690007E-05 + WeizKE = 2.9347761982E-01 + TFKE = 2.4321697641E-01 + <|L|> ~ 4.2798986175E-01 <|L+|> ~ 2.1400661322E-01 <|L-|> ~ -2.1398324853E-01 + I = 1.3901203695E-01 + = 2.1059259450E+00 + = 7.2196315243E-01 + = 4.4191454958E-01 + = 5.9885374398E-01 + = 2.4581388501E+00 + GR(-2) = -1.3963007583E+00 + GR(-1) = -9.2816621735E-01 + GR0 = -9.0350381272E-01 + GR1 = -1.1998321034E+00 + GR2 = -2.0885501890E+00 + VenO = -7.2196315243E-01 VenO_Scaled = -7.2482143966E-01 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -3.4914254844E+00 VenT_Scaled = -3.5052482077E+00 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = -1.1414435802E-01 8.4010597343E-01 -2.0847943500E+00 -1.2446883766E+00 + Dipole Y = -1.0607462966E-01 5.1007254624E-01 -1.3461249200E+00 -8.3605237376E-01 + Dipole Z = 6.1115112515E-02 1.6480897663E+00 -3.4671361200E+00 -1.8190463537E+00 + |Dipole| = 1.6737926545E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 1.3739093168E-02 + QXY = 3.6752779708E-02 + QXZ = 8.3381207330E-02 + QYY = 4.4823394311E-03 + QYZ = 6.5847951644E-02 + QZZ = -1.8221432599E-02 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -9.7209384950E-02 -2.7699529053E-02 1.2490891400E-01 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + -4.8930328578E-01 -6.1643905636E-01 6.1691586486E-01 + -3.4250264429E-01 7.8637265726E-01 5.1411086603E-01 + 8.0204378507E-01 -4.0260820984E-02 5.9590673190E-01 + +Ehrenfest Force: Using basin integral - + -4.4790926060E-02 -3.8482899907E-02 1.9203332004E-02 + +Total Virial = -7.3917940167E-01 (-) +Basin Virial (Nuclear Origin) = -7.0354072710E-01 (-) +Surface Virial (Nuclear Origin) = -3.5638674567E-02 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = -6.3240552503E-03 + FrcAAY = -1.0174320375E-02 + FrcAAZ = -1.0547499435E-02 + FrcBAX = 3.9311325050E-01 + FrcBAY = 4.1365490256E-01 + FrcBAZ = -3.4695750544E-01 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 1.0040018167E+00 1.2236735346E-01 8.1849127994E-02 1.8105023737E-01 + 2 9.8292039034E-02 1.3351820826E-02 4.9204811188E-03 1.0832703703E-02 + 3 1.0497789291E-01 7.3127623648E-03 1.3714665789E-02 1.3209780995E-02 + 4 2.5644512267E+00 -1.0392162692E+00 -9.8335045432E-01 3.2589823177E-01 + 5 1.9257331292E-01 -3.1864482918E-02 -5.3005224941E-02 -2.8525924710E-02 + 6 -7.2196315243E-01 -6.3240552503E-03 -1.0174320375E-02 -1.0547499435E-02 + Total 3.2423331359E+00 -9.3437287076E-01 -9.4604572474E-01 4.9191752968E-01 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -8.7228654735E-01 -9.2802786934E-02 -5.7083466498E-02 -1.7679041282E-01 + 2 -8.6777373458E-02 -1.1493678915E-02 -3.6122744127E-03 -1.1144621333E-02 + 3 -9.2612524544E-02 -5.5915580187E-03 -1.1630427289E-02 -1.3536815677E-02 + 4 -1.5800358635E+00 4.8106616771E-01 4.5346791859E-01 -1.5816614552E-01 + 5 -1.3775002316E-01 2.1935106661E-02 3.2513152175E-02 1.2680489917E-02 + 6 -7.2196315243E-01 -6.3240552503E-03 -1.0174320375E-02 -1.0547499435E-02 + Total -3.4914254844E+00 3.8678919525E-01 4.0348058219E-01 -3.5750500487E-01 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 1.8762883641E+00 2.1517014040E-01 1.3893259449E-01 3.5784065019E-01 + 2 1.8506941249E-01 2.4845499742E-02 8.5327555315E-03 2.1977325036E-02 + 3 1.9759041746E-01 1.2904320383E-02 2.5345093078E-02 2.6746596672E-02 + 4 4.1444870902E+00 -1.5202824370E+00 -1.4368183729E+00 4.8406437729E-01 + 5 3.3032333608E-01 -5.3799589579E-02 -8.5518377116E-02 -4.1206414627E-02 + 6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Total 6.7337586203E+00 -1.3211620660E+00 -1.3495263069E+00 8.4942253456E-01 + + = 4.9250913506E-02 + Vol1(0.001) = 2.4603886782E+01 + Vol2(0.002) = 1.9124396885E+01 + Vol3(0.0004) = 3.2734241462E+01 + N(Vol1) = 4.4795250268E-01 + N(Vol2) = 4.4008074990E-01 + N(Vol3) = 4.5322360773E-01 + d(Vol1) = 1.8206574703E-02 = N(Vol1)/Vol1 + d(Vol2) = 2.3011483842E-02 = N(Vol2)/Vol2 + d(Vol3) = 1.3845550943E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 2.40 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.09 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 2.84 + Maximum distance reached from nucleus = 1.2998675986E+01 + Integration volume = 4.8778251984E+02 + Maximum electron density at an "infinite" integration point ~ 1.9128803831E-10 + +Basin Integral of GradRho = -4.2413970755E-01 -4.1273523267E-01 1.6725577498E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -4.5771916614E-01 + - = -1.1414435802E-01 + - = -1.0607462966E-01 + - = 6.1115112515E-02 + - = -1.9503821694E-01 + - = 1.2250926569E-02 + - = 2.7793735777E-02 + - = -1.9812380152E-01 + - = 2.1949317215E-02 + - = -2.0569172553E-01 + - = -2.4465953513E-01 + - = -2.5711235551E-02 + - = 6.8938319792E-02 + - = -3.8572642950E-02 + - = 3.8581017847E-03 + - = -9.8376250981E-02 + - = -2.4741852911E-01 + - = 6.2758673099E-02 + - = -9.5058310940E-02 + - = 1.7865557441E-01 + - = -4.9502756762E-01 + - = 1.4727831108E-02 + - = 1.3787482478E-01 + - = -1.1906778855E-01 + - = 2.2319338480E-02 + - = -1.7281065514E-01 + - = 2.2401347290E-03 + - = 3.1394963491E-02 + - = -1.7233327045E-02 + - = 1.3822549212E-01 + - = -5.3632294166E-01 + - = 1.2113133191E-01 + - = -1.7517350593E-01 + - = 1.2541102153E-01 + - = -4.9268444156E-01 + - = -1.1243849865E+00 + - = 3.8983826612E-02 + - = 3.7859618405E-01 + - = -1.4138648024E-01 + - = 2.3213542435E-02 + - = -3.2654279413E-01 + - = -1.1912289620E-01 + - = 8.2503134894E-02 + - = -5.5830697966E-02 + - = 2.9380323525E-01 + - = -8.0141469423E-03 + - = 3.9767742409E-02 + - = -6.9026237966E-02 + - = 6.4201241464E-02 + - = -4.0851981667E-01 + - = -1.2937502652E+00 + - = 3.5774157506E-01 + - = -3.2743176163E-01 + - = 2.8112590797E-01 + - = -3.9694955822E-01 + - = 1.0520384563E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -4.5771916614E-01 + Q[1,0] = 6.1115112515E-02 + Q[1,1,c] = -1.1414435802E-01 + Q[1,1,s] = -1.0607462966E-01 + Q[2,0] = -9.1107162995E-03 + Q[2,1,c] = 4.8140162497E-02 + Q[2,1,s] = 3.8017332607E-02 + Q[2,2,c] = 2.6721946309E-03 + Q[2,2,s] = 2.1219227258E-02 + Q[3,0] = -1.8889914928E-02 + Q[3,1,c] = -6.7528038953E-02 + Q[3,1,s] = -6.5587218368E-02 + Q[3,2,c] = 1.1966834364E-02 + Q[3,2,s] = 1.4942363960E-02 + Q[3,3,c] = -1.0193729025E-01 + Q[3,3,s] = 1.3462197248E-01 + Q[4,0] = 7.5210759255E-02 + Q[4,1,c] = 3.5648833290E-02 + Q[4,1,s] = 5.6361333985E-02 + Q[4,2,c] = -1.5159573393E-02 + Q[4,2,s] = -1.3457543478E-01 + Q[4,3,c] = 9.1384053999E-02 + Q[4,3,s] = -1.1331162100E-01 + Q[4,4,c] = -2.3438308465E-01 + Q[4,4,s] = 3.6939104043E-02 + Q[5,0] = -1.3258720571E-01 + Q[5,1,c] = 3.0740719795E-02 + Q[5,1,s] = -3.3626781680E-02 + Q[5,2,c] = 1.1527936362E-02 + Q[5,2,s] = 3.3518389791E-01 + Q[5,3,c] = -7.2236733382E-02 + Q[5,3,s] = 5.5983740483E-02 + Q[5,4,c] = 5.3537330994E-01 + Q[5,4,s] = -1.4690395169E-01 + Q[5,5,c] = 1.7497562456E-01 + Q[5,5,s] = 6.4822691784E-02 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000000096 0.0000004809 0.0000021011 + 2 2 2.0000000000 Alpha,Beta 0.0000002234 0.0000111684 0.0000488004 + 3 3 2.0000000000 Alpha,Beta 0.0018325740 0.0916287000 0.4003708247 + 4 4 2.0000000000 Alpha,Beta 0.0798841309 3.9942065432 17.4526514889 + 5 5 2.0000000000 Alpha,Beta 0.0060124388 0.3006219384 1.3135650008 + 6 6 2.0000000000 Alpha,Beta 0.2269947672 11.3497383588 49.5925851416 + 7 7 2.0000000000 Alpha,Beta 0.0082428722 0.4121436096 1.8008579937 + 8 8 2.0000000000 Alpha,Beta 0.1103543722 5.5177186099 24.1096244951 + 9 9 2.0000000000 Alpha,Beta 0.0091167293 0.4558364672 1.9917735632 + 10 10 2.0000000000 Alpha,Beta 0.0152810486 0.7640524304 3.3385205904 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000000048 + 0.0000000027 0.0000001117 + 0.0000001202 0.0000044025 0.0009162870 + -0.0000001103 0.0000327270 0.0051140751 0.0399420654 + -0.0000001086 -0.0000076794 -0.0015341136 -0.0096579217 0.0030062194 + -0.0000005031 0.0000514943 0.0093027011 0.0656846567 -0.0173653921 0.1134973836 + 0.0000003598 -0.0000075685 -0.0010411774 -0.0112225291 0.0024670862 -0.0176247616 + 0.0041214361 + 0.0000005028 -0.0000330163 -0.0058506502 -0.0435675255 0.0107120780 -0.0734795101 + 0.0126989998 0.0551771861 + 0.0000001188 0.0000028118 -0.0005827784 0.0033074085 0.0002754304 0.0017611876 + -0.0023476329 -0.0018721178 0.0045583647 + -0.0000007172 -0.0000002305 0.0000575616 -0.0004595716 0.0009020217 -0.0016011406 + 0.0014146670 0.0007751521 -0.0011434560 0.0076405243 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 2.2885958307E-01 + Beta electrons (NBeta) = 2.2885958307E-01 + Total electrons (N) = 4.5771916614E-01 + Alpha Fermi correlation (FOOAlpha) = -4.3440949463E-02 + Beta Fermi correlation (FOOBeta) = -4.3440949463E-02 + Total Fermi correlation (FOO) = -8.6881898926E-02 + Alpha fluctuation (FLAlpha) = 1.8541863361E-01 + Beta fluctuation (FLBeta) = 1.8541863361E-01 + Total fluctuation (FL) = 3.7083726721E-01 + Alpha localization index (LIAlpha) = 4.3440949463E-02 + Beta localization index (LIBeta) = 4.3440949463E-02 + Total localization index (LI) = 8.6881898926E-02 + Alpha % localization (%LocAlpha) = 1.8981485888E+01 ( 9.4907429438E+00) + Beta % localization (%LocBeta) = 1.8981485888E+01 ( 9.4907429438E+00) + Total % localization (%Loc) = 1.8981485888E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 1.8541863361E-01 + Beta delocalization index (DIBeta(A,A')/2) = 1.8541863361E-01 + Total delocalization index (DI(A,A')/2) = 3.7083726721E-01 + Alpha % delocalization (%DelocAlpha) = 8.1018514112E+01 ( 4.0509257056E+01) + Beta % delocalization (%DelocBeta) = 8.1018514112E+01 ( 4.0509257056E+01) + Total % delocalization (%Deloc) = 8.1018514112E+01 + D2(A,A) = 6.1312468063E-02 + D2(A,A') = 4.2870196103E+00 + D2(A,Mol) = 4.3483320783E+00 + + Electronic Spin Properties: + -------------------------- + N_alpha = 2.2885958307E-01 + N_beta = 2.2885958307E-01 + N_total = 4.5771916614E-01 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = -5.7072179011E-02 + Mu_Intra_X_beta = -5.7072179011E-02 + Mu_Intra_X_total = -1.1414435802E-01 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -5.3037314830E-02 + Mu_Intra_Y_beta = -5.3037314830E-02 + Mu_Intra_Y_total = -1.0607462966E-01 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 3.0557556257E-02 + Mu_Intra_Z_beta = 3.0557556257E-02 + Mu_Intra_Z_total = 6.1115112515E-02 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 8.3689632727E-02 + |Mu_Intra_beta| = 8.3689632727E-02 + |Mu_Intra_total| = 1.6737926545E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 1.8478900924E-01 + G_beta = 1.8478900924E-01 + G_total = 3.6957801849E-01 + G_spin = 0.0000000000E+00 + K_alpha = 1.8480069159E-01 + K_beta = 1.8480069159E-01 + K_total = 3.6960138318E-01 + K_spin = 0.0000000000E+00 + L_alpha = 1.1682345004E-05 + L_beta = 1.1682345004E-05 + L_total = 2.3364690007E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: H6 O1 + Area(0.001) = 2.4346234930E+01 + Area(0.002) = 1.7063851516E+01 + Area(0.0004) = 3.4807728613E+01 + Full Integration Area = 5.0693007414E+02 + Surface Integral of Rho(r) = 1.2202533176E-01 + Flux of GradRho = 3.0436479857E-06 + Ehrenfest Force: + 5.7459030885E-03 4.8670071056E-03 4.9493411751E-03 + Surface Virial (Nuclear Origin) = -1.2652212503E-02 + Surface Integral of G(r) = 9.6190636766E-02 + Surface Integral of K(r) = -2.6264712314E-02 + Surface Integral of L(r) = -1.2245534908E-01 + Surface Integral of DelSqRho(r) = 4.8982139632E-01 + Surface Integral of V(r) = -6.9925924452E-02 +Interatomic Surface 2: H6 O4 + Area(0.001) = 3.4846494765E+01 + Area(0.002) = 2.7039042224E+01 + Area(0.0004) = 4.5949279117E+01 + Full Integration Area = 5.3507493261E+02 + Surface Integral of Rho(r) = 7.6747391562E-01 + Flux of GradRho = -7.8263112431E-05 + Ehrenfest Force: + -5.0586598376E-02 -4.3408890636E-02 1.4276067001E-02 + Surface Virial (Nuclear Origin) = -2.3003099991E-02 + Surface Integral of G(r) = 5.5574401985E-01 + Surface Integral of K(r) = 4.1585530186E-01 + Surface Integral of L(r) = -1.3988871799E-01 + Surface Integral of DelSqRho(r) = 5.5955487196E-01 + Surface Integral of V(r) = -9.7159932170E-01 +Interatomic Surfaces Total + Area(0.001) = 5.9192729695E+01 + Area(0.002) = 4.4102893740E+01 + Area(0.0004) = 8.0757007730E+01 + Full Integration Area = 1.0420050068E+03 + Surface Integral of Rho(r) = 8.8949924738E-01 + Flux of GradRho = -7.5219464445E-05 + Ehrenfest Force: + -4.4840695287E-02 -3.8541883530E-02 1.9225408176E-02 + Surface Virial (Nuclear Origin) = -3.5655312493E-02 + Surface Integral of G(r) = 6.5193465661E-01 + Surface Integral of K(r) = 3.8959058954E-01 + Surface Integral of L(r) = -2.6234406707E-01 + Surface Integral of DelSqRho(r) = 1.0493762683E+00 + Surface Integral of V(r) = -1.0415252462E+00 + Validation = 4.6967826052E-01 4.6965368570E-01 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.7232796419E+01 +Surface Integral of ESP = 4.9504836962E-01 +Maximum ESP = 4.4695995871E-02 +Minimum ESP = -1.3953050017E-02 +Average ESP = 2.8727106012E-02 +Mean Absolute Deviation of ESP = 8.6380134708E-03 +Variance of ESP = 1.1718863639E-04 +Surface Integral of |ESP| = 4.9783232681E-01 +Surface Integral of ESP*ESP = 1.6240794909E-02 +Area_ESP+ = 1.6999556935E+01 +Surface Integral of ESP+ = 4.9644034821E-01 +Maximum ESP+ = 4.4695995871E-02 +Minimum ESP+ = 1.1455255913E-04 +Average ESP+ = 2.9203134535E-02 +Mean Absolute Deviation of ESP+ = 8.2204318793E-03 +Variance of ESP+ = 1.0177218503E-04 +Surface Integral of |ESP+| = 4.9644034821E-01 +Surface Integral of ESP+*ESP+ = 1.6227696331E-02 +Area_ESP- = 2.3323948406E-01 +Surface Integral of ESP- = -1.3919785976E-03 +Maximum ESP- = -6.4298444803E-04 +Minimum ESP- = -1.3953050017E-02 +Average ESP- = -5.9680229666E-03 +Mean Absolute Deviation of ESP- = 3.9326569312E-03 +Variance of ESP- = 2.0542049316E-05 +Surface Integral of |ESP-| = 1.3919785976E-03 +Surface Integral of ESP-*ESP- = 1.3098577224E-05 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.5472218401E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 1.8947935213E+01 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = -1 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 0 +SHM_MO_NRadPts_B = 62 +SHM_MO_NRadPts_A = 240 +SHM_MO_RMax = 11.4136 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 0 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 0 +SHM_MO_L2DCB = 0 +SHM_MO_L2DCA = 0 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 25.488 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 5 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -3.6960138318E-01 + T(A) = 3.6960138318E-01 + Ven(A) = -3.4914254844E+00 + Ven(A,A) = VenO(A) = -7.2196315243E-01 + Ven(A,A') = -2.7694623320E+00 + Vee0(A) = 1.4015891068E+00 + Vee(A) = 1.3876122245E+00 + VeeC(A) = 1.5546260984E+00 + VeeX0(A) = -1.5303699158E-01 + VeeX(A) = -1.6701387385E-01 + Vnn0(A) - W(A) = 1.3506336113E+00 + Vnn(A) - W(A) = 1.3646104936E+00 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 5.9493467716E-02 + Vee(A,A) = 4.5516585443E-02 + VeeC(A,A) = 1.0796728548E-01 + VeeX0(A,A) = -4.8473817759E-02 + VeeX(A,A) = -6.2450700032E-02 + Vee0(A,A')/2 = 1.3420956391E+00 + Vee(A,A')/2 = 1.3420956391E+00 + VeeC(A,A')/2 = 1.4466588129E+00 + VeeX0(A,A')/2 = -1.0456317382E-01 + VeeX(A,A')/2 = -1.0456317382E-01 + Ee_Intra0(A) = -2.9286830154E-01 + Ee_Intra(A) = -3.0684518381E-01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 3.6960138318E-01 +Vneen(A,A)/2 = Vne(A,A) = -7.2196315243E-01 +Vne(A,Mol)/2 = -3.8735652818E+00 +Ven(A,Mol)/2 = -1.7457127422E+00 +Vneen(A,Mol)/2 = -5.6192780240E+00 +Vne(A,A')/2 = -3.5125837055E+00 +Ven(A,A')/2 = -1.3847311660E+00 +Vneen(A,A')/2 = -4.8973148716E+00 +Vee0(A,A) + Vee0(A,A')/2 = 1.4015891068E+00 +Vee(A,A) + Vee(A,A')/2 = 1.3876122245E+00 +VeeC(A,A) + VeeC(A,A')/2 = 1.5546260984E+00 +VeeX0(A,A) + VeeX0(A,A')/2 = -1.5303699158E-01 +VeeX(A,A) + VeeX(A,A')/2 = -1.6701387385E-01 +Vnn(A,Mol)/2 = 3.3668793101E+00 +Vee0(A,A) = 5.9493467716E-02 +Vee(A,A) = 4.5516585443E-02 +VeeC(A,A) = 1.0796728548E-01 +VeeX0(A,A) = -4.8473817759E-02 +VeeX(A,A) = -6.2450700032E-02 +Vee0(A,A')/2 = 1.3420956391E+00 +Vee(A,A')/2 = 1.3420956391E+00 +VeeC(A,A')/2 = 1.4466588129E+00 +VeeX0(A,A')/2 = -1.0456317382E-01 +VeeX(A,A')/2 = -1.0456317382E-01 +V_IQA(A) = -8.6478648932E-01 +VC_IQA(A) = -6.9777261547E-01 +VX_IQA(A) = -1.6701387385E-01 +V_IQA(A,A) = -6.7644656699E-01 +VC_IQA(A,A) = -6.1399586696E-01 +VX_IQA(A,A) = -6.2450700032E-02 +V_IQA(A,A')/2 = -1.8833992233E-01 +VC_IQA(A,A')/2 = -8.3776748516E-02 +VX_IQA(A,A')/2 = -1.0456317382E-01 +E_IQA0(A) = -4.8120822387E-01 +E_IQA(A) = -4.9518510614E-01 +E_IQA_Intra0(A) = -2.9286830154E-01 +E_IQA_Intra(A) = -3.0684518381E-01 +E_IQA_Inter0(A) = -1.8833992233E-01 +E_IQA_Inter(A) = -1.8833992233E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 117 sec + + AIMInt is Done. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o1.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o1.int new file mode 100644 index 00000000..949dfcdc --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o1.int @@ -0,0 +1,688 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/o1.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/o1.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) 1.4598186382E+00 4.9407804278E-03 -3.4569822680E-04 H2 + 2 BCP (Bond) -3.0910630046E-01 1.4862371625E+00 -3.4146917473E-04 H3 + 3 BCP (Bond) -1.3329357989E+00 -9.6895211211E-01 -2.0078200869E+00 H6 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom O1 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 70.628 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 1.3598270402E+00 + The Beta sphere integration will be done in 5 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 1.1331892002E-01 with adaptive number of radial points. + Using 38 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + The outer radius of shell 2 is 3.3995676005E-01 with adaptive number of radial points. + Using 110 Lebedev grid points for angular integration of shell 2 + Shell 2 of Beta sphere integration is done. + The outer radius of shell 3 is 6.7991352010E-01 with adaptive number of radial points. + Using 350 Lebedev grid points for angular integration of shell 3 + Shell 3 of Beta sphere integration is done. + The outer radius of shell 4 is 1.0198702801E+00 with adaptive number of radial points. + Using 974 Lebedev grid points for angular integration of shell 4 + Shell 4 of Beta sphere integration is done. + The outer radius of shell 5 is 1.3598270402E+00 with adaptive number of radial points. + Using 974 Lebedev grid points for angular integration of shell 5 + Shell 5 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 1238 + Number of 1st order integration rays = 3159 + Number of 2nd order integration rays = 15 + Number of 3rd order integration rays = 88 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 2 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 3 + Number of inserted trajectories = 74 for interatomic surface 1 + Number of inserted trajectories = 78 for interatomic surface 2 + Number of inserted trajectories = 129 for interatomic surface 3 + Maximum actual density at "infinite" end of a surface trajectory = 1.0489432654E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.3500000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.3875946344E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.1600000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.1225575806E+01 + Minimum distance from nucleus to IAS = 0.0000000000E+00 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 789 + The total number of inserted trajectories = 281 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 4500 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = 3.9635229428E-05 + (1/4) = 7.1678227423E-05 + (1/4) = 2.1335830748E-05 + + Results of the basin integration: + N = 9.0626792526E+00 q = -1.0626792526E+00 = Net Charge + G = 7.5121481324E+01 + K = 7.5121441688E+01 K_Scaled = -7.5718624848E+01 = (1+V(Mol)/T(Mol))*K + L = -3.9635229428E-05 + WeizKE = 5.6625050151E+01 + TFKE = 6.8342484085E+01 + <|L|> ~ 6.7934886545E+01 <|L+|> ~ 3.3967423455E+01 <|L-|> ~ -3.3967463090E+01 + I = 1.6175328580E+00 + = 2.5606255746E+02 + = 2.2976069798E+01 + = 9.3873316447E+00 + = 1.4696343464E+01 + = 7.1866147257E+01 + GR(-2) = -2.5549517271E+02 + GR(-1) = -4.4899808462E+01 + GR0 = -2.5131538367E+01 + GR1 = -3.3248797773E+01 + GR2 = -6.3703718126E+01 + VenO = -1.8380855838E+02 VenO_Scaled = -1.8453626541E+02 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -2.1012288319E+02 VenT_Scaled = -2.1095476990E+02 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = -2.4004591312E-01 -2.4004591312E-01 0.0000000000E+00 -2.4004591312E-01 + Dipole Y = -2.5415993958E-01 -2.5415993958E-01 0.0000000000E+00 -2.5415993958E-01 + Dipole Z = 1.6351835311E-02 1.6351835311E-02 0.0000000000E+00 1.6351835311E-02 + |Dipole| = 3.4998099636E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = 7.6785210070E-01 + QXY = -4.1172637322E-01 + QXZ = 2.1928916505E-01 + QYY = 5.9100687931E-01 + QYZ = 1.8581138988E-01 + QZZ = -1.3588589800E+00 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -1.4078588993E+00 3.0609272375E-01 1.1017661755E+00 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + -1.2142382262E-01 6.1086751259E-01 7.8236637029E-01 + -1.1664217277E-01 7.7395614343E-01 -6.2240380106E-01 + 9.8572352048E-01 1.6683156207E-01 2.2723799536E-02 + +Ehrenfest Force: Using basin integral - + 9.9698579275E-02 3.7389360101E-02 -4.6301087970E-03 + +Total Virial = -1.5024292301E+02 (-) +Basin Virial (Nuclear Origin) = -1.5002866943E+02 (-) +Surface Virial (Nuclear Origin) = -2.1425358483E-01 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = 1.1634401070E+00 + FrcAAY = 1.1313534660E+00 + FrcAAZ = -6.8401693884E-02 + FrcBAX = 2.3820253214E-02 + FrcBAY = -5.0514070608E-01 + FrcBAZ = 1.9622248011E+00 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 -1.8380855838E+02 1.1634401070E+00 1.1313534660E+00 -6.8401693884E-02 + 2 -4.6234365727E-01 -7.4473386836E-02 3.0019408565E-02 -2.5474377763E-03 + 3 -4.3980646410E-01 4.5135829353E-02 -8.0435350244E-02 -2.4782172366E-03 + 4 -1.5169253869E+00 1.7904224453E-01 1.4013134673E-01 1.4052916410E-01 + 5 -1.4808657067E-01 1.1080727084E-02 1.1479771892E-02 1.2927456557E-02 + 6 -2.3859682811E-01 2.9022407842E-02 2.0194417168E-02 3.9450471128E-02 + Total -1.8661431729E+02 1.3532479290E+00 1.2527430601E+00 1.1947974288E-01 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.8380855838E+02 1.1634401070E+00 1.1313534660E+00 -6.8401693884E-02 + 2 -4.8224345377E+00 -2.4507724475E+00 3.0019408565E-02 -2.5474377763E-03 + 3 -4.4748708792E+00 4.6808596730E-01 -2.0712206005E+00 -2.4782172366E-03 + 4 -1.3597944475E+01 1.6648592650E+00 1.2756664300E+00 1.4457182017E+00 + 5 -1.3041897190E+00 9.7454920203E-02 1.0126704417E-01 1.2424113316E-01 + 6 -2.1148851922E+00 2.4419254824E-01 1.5912701166E-01 3.9729112132E-01 + Total -2.1012288319E+02 1.1872603602E+00 6.2621275989E-01 1.8938231073E+00 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2 4.3600908804E+00 2.3762990607E+00 0.0000000000E+00 0.0000000000E+00 + 3 4.0350644151E+00 -4.2295013794E-01 1.9907852502E+00 0.0000000000E+00 + 4 1.2081019088E+01 -1.4858170205E+00 -1.1355350833E+00 -1.3051890376E+00 + 5 1.1561031484E+00 -8.6374193119E-02 -8.9787272273E-02 -1.1131367661E-01 + 6 1.8762883641E+00 -2.1517014040E-01 -1.3893259449E-01 -3.5784065019E-01 + Total 2.3508565896E+01 1.6598756876E-01 6.2653030019E-01 -1.7743433644E+00 + + = 4.6503042419E+03 + Vol1(0.001) = 1.4462145992E+02 + Vol2(0.002) = 1.1537925183E+02 + Vol3(0.0004) = 1.8697728022E+02 + N(Vol1) = 9.0109293117E+00 + N(Vol2) = 8.9689488192E+00 + N(Vol3) = 9.0384480553E+00 + d(Vol1) = 6.2307000058E-02 = N(Vol1)/Vol1 + d(Vol2) = 7.7734503191E-02 = N(Vol2)/Vol2 + d(Vol3) = 4.8339819923E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 3.28 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 2.99 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 3.67 + Maximum distance reached from nucleus = 1.2998595484E+01 + Integration volume = 3.0799011718E+03 + Maximum electron density at an "infinite" integration point ~ 3.5152874025E-10 + +Basin Integral of GradRho = 4.5013317916E-01 5.6180448517E-01 -7.6848185601E-02 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -9.0626792526E+00 + - = -2.4004591312E-01 + - = -2.5415993958E-01 + - = 1.6351835311E-02 + - = -4.6428304545E+00 + - = -1.3724212441E-01 + - = 7.3096388351E-02 + - = -4.7017788617E+00 + - = 6.1937129959E-02 + - = -5.3517341481E+00 + - = -9.2685651146E-02 + - = -3.9501653683E-01 + - = -9.8164700223E-02 + - = -5.6106868256E-01 + - = -8.1454891236E-02 + - = -5.1297805758E-01 + - = -1.8575599784E-01 + - = -5.5669738137E-02 + - = -5.3009491235E-01 + - = -1.3646236088E-01 + - = -1.0784727718E+01 + - = -3.5828864670E-01 + - = 4.9151852302E-01 + - = -4.5786399533E+00 + - = 1.6478045244E-01 + - = -5.3683151818E+00 + - = -8.9758065801E-01 + - = 1.8169546892E-01 + - = -7.8482796830E-02 + - = 6.8768091045E-01 + - = -1.1655599691E+01 + - = 4.0298057590E-01 + - = -5.5253224492E+00 + - = 5.4764159347E-01 + - = -1.8481264680E+01 + - = 3.3484976821E+00 + - = -2.1134954887E+00 + - = -1.1011110360E+00 + - = -1.9592616177E+00 + - = -3.5134392744E-01 + - = -1.8572219641E+00 + - = -1.4241409553E+00 + - = -2.3297159887E-01 + - = -9.7282302894E-01 + - = -9.4531569785E-01 + - = -4.0414727226E+00 + - = -3.8939163064E-01 + - = -1.2587011177E+00 + - = -3.7893162735E-01 + - = -4.2454318762E+00 + - = 3.0259856134E+00 + - = -7.9584648064E-01 + - = -1.7603960993E+00 + - = -7.0055813835E-01 + - = -3.9894813753E+00 + - = -4.7265754245E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -9.0626792526E+00 + Q[1,0] = 1.6351835311E-02 + Q[1,1,c] = -2.4004591312E-01 + Q[1,1,s] = -2.5415993958E-01 + Q[2,0] = -6.7942949001E-01 + Q[2,1,c] = 1.2660665847E-01 + Q[2,1,s] = 1.0727825596E-01 + Q[2,2,c] = 5.1050818086E-02 + Q[2,2,s] = -2.3771033241E-01 + Q[3,0] = 9.4289296661E-02 + Q[3,1,c] = -8.5619335664E-01 + Q[3,1,s] = -9.4281295887E-01 + Q[3,2,c] = -8.2291140227E-02 + Q[3,2,s] = -3.1547343723E-01 + Q[3,3,c] = 1.2574167795E+00 + Q[3,3,s] = -7.9001096682E-01 + Q[4,0] = 2.3505454703E+00 + Q[4,1,c] = 5.7797080504E-01 + Q[4,1,s] = 3.8523126461E-01 + Q[4,2,c] = 3.9786151252E-02 + Q[4,2,s] = 8.7762596177E-01 + Q[4,3,c] = -1.1204526757E-01 + Q[4,3,s] = 1.9109478454E-01 + Q[4,4,c] = 3.7208535325E+00 + Q[4,4,s] = 1.5952472827E+00 + Q[5,0] = -9.2764508301E-01 + Q[5,1,c] = -5.7314165162E-01 + Q[5,1,s] = -5.0978784724E-01 + Q[5,2,c] = -4.7200161348E-01 + Q[5,2,s] = -8.7753331941E-02 + Q[5,3,c] = -2.1127694430E+00 + Q[5,3,s] = 1.5426808663E+00 + Q[5,4,c] = -1.1073302313E+00 + Q[5,4,s] = 3.3763987149E-01 + Q[5,5,c] = 1.9178919007E+00 + Q[5,5,s] = 4.7003993699E+00 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 1.9999994259 99.9999712933 22.0685226755 + 2 2 2.0000000000 Alpha,Beta 0.0000000346 0.0000017315 0.0000003821 + 3 3 2.0000000000 Alpha,Beta 1.8137653854 90.6882692702 20.0135670131 + 4 4 2.0000000000 Alpha,Beta 0.0143393427 0.7169671345 0.1582241001 + 5 5 2.0000000000 Alpha,Beta 1.4889075368 74.4453768413 16.4289995853 + 6 6 2.0000000000 Alpha,Beta 0.0960518916 4.8025945805 1.0598619783 + 7 7 2.0000000000 Alpha,Beta 1.6928669445 84.6433472259 18.6795416381 + 8 8 2.0000000000 Alpha,Beta 0.0317238915 1.5861945731 0.3500498095 + 9 9 2.0000000000 Alpha,Beta 1.8916588113 94.5829405644 20.8730636775 + 10 10 2.0000000000 Alpha,Beta 0.0333659883 1.6682994156 0.3681691405 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.9999997129 + 0.0000405699 0.0000000173 + -0.0000708954 -0.0000019312 0.9068826927 + 0.0000079548 -0.0000001346 -0.0741050055 0.0071696713 + -0.0000109822 0.0000012280 -0.0034501734 -0.0036351770 0.7444537684 + 0.0000117220 -0.0000017154 0.0010392989 0.0043551398 0.0956873334 0.0480259458 + 0.0000680021 -0.0000047987 0.0920749030 0.0035853153 -0.0340518495 0.1291785533 + 0.8464334723 + -0.0000045073 -0.0000004507 -0.0068558921 -0.0012608150 0.0068915344 -0.0175158543 + -0.0581484496 0.0158619457 + 0.0000015526 0.0000029831 0.0019906385 -0.0095198421 0.0096316432 -0.0792673712 + 0.0301339440 0.0929722751 0.9458294056 + -0.0000028374 0.0000000333 -0.0099619220 0.0000421491 -0.0002756416 -0.0150881779 + -0.0516654305 0.0137786475 0.0972615976 0.0166829942 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 4.5313396263E+00 + Beta electrons (NBeta) = 4.5313396263E+00 + Total electrons (N) = 9.0626792526E+00 + Alpha Fermi correlation (FOOAlpha) = -4.1375432201E+00 + Beta Fermi correlation (FOOBeta) = -4.1375432201E+00 + Total Fermi correlation (FOO) = -8.2750864403E+00 + Alpha fluctuation (FLAlpha) = 3.9379640616E-01 + Beta fluctuation (FLBeta) = 3.9379640616E-01 + Total fluctuation (FL) = 7.8759281233E-01 + Alpha localization index (LIAlpha) = 4.1375432201E+00 + Beta localization index (LIBeta) = 4.1375432201E+00 + Total localization index (LI) = 8.2750864403E+00 + Alpha % localization (%LocAlpha) = 9.1309492586E+01 ( 4.5654746293E+01) + Beta % localization (%LocBeta) = 9.1309492586E+01 ( 4.5654746293E+01) + Total % localization (%Loc) = 9.1309492586E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 3.9379640616E-01 + Beta delocalization index (DIBeta(A,A')/2) = 3.9379640616E-01 + Total delocalization index (DI(A,A')/2) = 7.8759281233E-01 + Alpha % delocalization (%DelocAlpha) = 8.6905074137E+00 ( 4.3452537068E+00) + Beta % delocalization (%DelocBeta) = 8.6905074137E+00 ( 4.3452537068E+00) + Total % delocalization (%Deloc) = 8.6905074137E+00 + D2(A,A) = 3.6928534398E+01 + D2(A,A') = 4.9166918502E+01 + D2(A,Mol) = 8.6095452900E+01 + + Electronic Spin Properties: + -------------------------- + N_alpha = 4.5313396263E+00 + N_beta = 4.5313396263E+00 + N_total = 9.0626792526E+00 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = -1.2002295656E-01 + Mu_Intra_X_beta = -1.2002295656E-01 + Mu_Intra_X_total = -2.4004591312E-01 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -1.2707996979E-01 + Mu_Intra_Y_beta = -1.2707996979E-01 + Mu_Intra_Y_total = -2.5415993958E-01 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 8.1759176556E-03 + Mu_Intra_Z_beta = 8.1759176556E-03 + Mu_Intra_Z_total = 1.6351835311E-02 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 1.7499049818E-01 + |Mu_Intra_beta| = 1.7499049818E-01 + |Mu_Intra_total| = 3.4998099636E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 3.7560740662E+01 + G_beta = 3.7560740662E+01 + G_total = 7.5121481324E+01 + G_spin = 0.0000000000E+00 + K_alpha = 3.7560720844E+01 + K_beta = 3.7560720844E+01 + K_total = 7.5121441688E+01 + K_spin = 0.0000000000E+00 + L_alpha = -1.9817614714E-05 + L_beta = -1.9817614714E-05 + L_total = -3.9635229428E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: O1 H2 + Area(0.001) = 2.2708866352E+01 + Area(0.002) = 1.8230050554E+01 + Area(0.0004) = 2.9210861385E+01 + Full Integration Area = 3.7660223471E+02 + Surface Integral of Rho(r) = 7.4232044832E-01 + Flux of GradRho = 1.0258381374E-04 + Ehrenfest Force: + 1.0615033953E-01 5.9505363319E-03 1.2766062687E-04 + Surface Virial (Nuclear Origin) = -1.4678858084E-01 + Surface Integral of G(r) = 5.5958968236E-01 + Surface Integral of K(r) = 5.2628533024E-01 + Surface Integral of L(r) = -3.3304352119E-02 + Surface Integral of DelSqRho(r) = 1.3321740848E-01 + Surface Integral of V(r) = -1.0858750126E+00 +Interatomic Surface 2: O1 H3 + Area(0.001) = 2.4119261775E+01 + Area(0.002) = 1.9329249310E+01 + Area(0.0004) = 3.1095918644E+01 + Full Integration Area = 4.0843644681E+02 + Surface Integral of Rho(r) = 7.0403426694E-01 + Flux of GradRho = 1.1007437225E-04 + Ehrenfest Force: + -6.6976766103E-04 3.6333207804E-02 2.0231021041E-04 + Surface Virial (Nuclear Origin) = -4.4580657036E-02 + Surface Integral of G(r) = 4.8246904903E-01 + Surface Integral of K(r) = 3.8239314596E-01 + Surface Integral of L(r) = -1.0007590308E-01 + Surface Integral of DelSqRho(r) = 4.0030361231E-01 + Surface Integral of V(r) = -8.6486219499E-01 +Interatomic Surface 3: O1 H6 + Area(0.001) = 2.4346234930E+01 + Area(0.002) = 1.7063851516E+01 + Area(0.0004) = 3.4807728613E+01 + Full Integration Area = 5.0693007414E+02 + Surface Integral of Rho(r) = 1.2202533176E-01 + Flux of GradRho = -3.0436479857E-06 + Ehrenfest Force: + -5.7459030885E-03 -4.8670071056E-03 -4.9493411751E-03 + Surface Virial (Nuclear Origin) = -2.3038452901E-02 + Surface Integral of G(r) = 9.6190636766E-02 + Surface Integral of K(r) = -2.6264712314E-02 + Surface Integral of L(r) = -1.2245534908E-01 + Surface Integral of DelSqRho(r) = 4.8982139632E-01 + Surface Integral of V(r) = -6.9925924452E-02 +Interatomic Surfaces Total + Area(0.001) = 7.1174363058E+01 + Area(0.002) = 5.4623151380E+01 + Area(0.0004) = 9.5114508643E+01 + Full Integration Area = 1.2919687557E+03 + Surface Integral of Rho(r) = 1.5683800470E+00 + Flux of GradRho = 2.0961453800E-04 + Ehrenfest Force: + 9.9734668780E-02 3.7416737030E-02 -4.6193703378E-03 + Surface Virial (Nuclear Origin) = -2.1440769078E-01 + Surface Integral of G(r) = 1.1382493682E+00 + Surface Integral of K(r) = 8.8241376389E-01 + Surface Integral of L(r) = -2.5583560427E-01 + Surface Integral of DelSqRho(r) = 1.0233424171E+00 + Surface Integral of V(r) = -2.0206631320E+00 + Validation = 2.0565456460E+00 2.0564993904E+00 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 9.2736918630E+01 +Surface Integral of ESP = -7.0546298741E-01 +Maximum ESP = 4.9525548750E-02 +Minimum ESP = -7.4421474044E-02 +Average ESP = -7.6071428492E-03 +Mean Absolute Deviation of ESP = 2.7224343838E-02 +Variance of ESP = 9.9283187334E-04 +Surface Integral of |ESP| = 2.5115299721E+00 +Surface Integral of ESP*ESP = 9.7438726371E-02 +Area_ESP+ = 4.4460133824E+01 +Surface Integral of ESP+ = 9.0303349234E-01 +Maximum ESP+ = 4.9525548750E-02 +Minimum ESP+ = 1.7932009983E-05 +Average ESP+ = 2.0311083541E-02 +Mean Absolute Deviation of ESP+ = 1.0117760805E-02 +Variance of ESP+ = 1.5636071027E-04 +Surface Integral of |ESP+| = 9.0303349234E-01 +Surface Integral of ESP+*ESP+ = 2.5293406807E-02 +Area_ESP- = 4.8276784806E+01 +Surface Integral of ESP- = -1.6084964797E+00 +Maximum ESP- = -5.3273126847E-05 +Minimum ESP- = -7.4421474044E-02 +Average ESP- = -3.3318218813E-02 +Mean Absolute Deviation of ESP- = 1.6748507126E-02 +Variance of ESP- = 3.8430649362E-04 +Surface Integral of |ESP-| = 1.6084964797E+00 +Surface Integral of ESP-*ESP- = 7.2145319564E-02 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 8.3489819768E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 1.0636514003E+02 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = 4 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 524 +SHM_MO_NRadPts_B = 400 +SHM_MO_NRadPts_A = 360 +SHM_MO_RMax = 11.8891 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 1125 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 4 +SHM_MO_L2DCB = 4 +SHM_MO_L2DCA = 4 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 102.825 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 17 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -7.5121441688E+01 + T(A) = 7.5121441688E+01 + Ven(A) = -2.1012288319E+02 + Ven(A,A) = VenO(A) = -1.8380855838E+02 + Ven(A,A') = -2.6314324803E+01 + Vee0(A) = 4.4134253606E+01 + Vee(A) = 4.3742586603E+01 + VeeC(A) = 5.2686326281E+01 + VeeX0(A) = -8.5520726749E+00 + VeeX(A) = -8.9437396781E+00 + Vnn0(A) - W(A) = 1.5745746205E+01 + Vnn(A) - W(A) = 1.6137413208E+01 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 3.4079525071E+01 + Vee(A,A) = 3.3687858068E+01 + VeeC(A,A) = 4.2412258439E+01 + VeeX0(A,A) = -8.3327333679E+00 + VeeX(A,A) = -8.7244003711E+00 + Vee0(A,A')/2 = 1.0054728535E+01 + Vee(A,A')/2 = 1.0054728535E+01 + VeeC(A,A')/2 = 1.0274067842E+01 + VeeX0(A,A')/2 = -2.1933930697E-01 + VeeX(A,A')/2 = -2.1933930697E-01 + Ee_Intra0(A) = -7.4607591625E+01 + Ee_Intra(A) = -7.4999258628E+01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 7.5121441688E+01 +Vneen(A,A)/2 = Vne(A,A) = -1.8380855838E+02 +Vne(A,Mol)/2 = -1.0104009152E+02 +Ven(A,Mol)/2 = -1.0506144159E+02 +Vneen(A,Mol)/2 = -2.0610153311E+02 +Vne(A,A')/2 = -9.1358123284E+00 +Ven(A,A')/2 = -1.3157162402E+01 +Vneen(A,A')/2 = -2.2292974730E+01 +Vee0(A,A) + Vee0(A,A')/2 = 4.4134253606E+01 +Vee(A,A) + Vee(A,A')/2 = 4.3742586603E+01 +VeeC(A,A) + VeeC(A,A')/2 = 5.2686326281E+01 +VeeX0(A,A) + VeeX0(A,A')/2 = -8.5520726749E+00 +VeeX(A,A) + VeeX(A,A')/2 = -8.9437396781E+00 +Vnn(A,Mol)/2 = 1.1754282948E+01 +Vee0(A,A) = 3.4079525071E+01 +Vee(A,A) = 3.3687858068E+01 +VeeC(A,A) = 4.2412258439E+01 +VeeX0(A,A) = -8.3327333679E+00 +VeeX(A,A) = -8.7244003711E+00 +Vee0(A,A')/2 = 1.0054728535E+01 +Vee(A,A')/2 = 1.0054728535E+01 +VeeC(A,A')/2 = 1.0274067842E+01 +VeeX0(A,A')/2 = -2.1933930697E-01 +VeeX(A,A')/2 = -2.1933930697E-01 +V_IQA(A) = -1.5060466356E+02 +VC_IQA(A) = -1.4166092389E+02 +VX_IQA(A) = -8.9437396781E+00 +V_IQA(A,A) = -1.5012070032E+02 +VC_IQA(A,A) = -1.4139629995E+02 +VX_IQA(A,A) = -8.7244003711E+00 +V_IQA(A,A')/2 = -4.8396324709E-01 +VC_IQA(A,A')/2 = -2.6462394011E-01 +VX_IQA(A,A')/2 = -2.1933930697E-01 +E_IQA0(A) = -7.5091554872E+01 +E_IQA(A) = -7.5483221875E+01 +E_IQA_Intra0(A) = -7.4607591625E+01 +E_IQA_Intra(A) = -7.4999258628E+01 +E_IQA_Inter0(A) = -4.8396324709E-01 +E_IQA_Inter(A) = -4.8396324709E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 197 sec + + AIMInt is Done. diff --git a/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o4.int b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o4.int new file mode 100644 index 00000000..f44d78e5 --- /dev/null +++ b/example_files/example_point_directory/WD0000.pointdir/WD0000_atomicfiles/o4.int @@ -0,0 +1,670 @@ + AIMInt (Version 19.10.12, Professional) + Portions Copyright (c) 1997-2019 by Todd A. Keith + AIMInt is a component of the AIMAll package ( http://aim.tkgristmill.com ) + + TP: 64-bit Linux + + Licensed To: Paul Popelier at University of Manchester, UK + + AIMInt is a heavily modified and extended version of the PROAIMV program + developed by members of R.F.W. Bader's research group + + Much of the Quantum Theory of Atoms in Molecules (QTAIM) is described in the book: + "Atoms in Molecules - A Quantum Theory" + R.F.W. Bader, Oxford University Press, Oxford, 1990 + + For additional references see: http://aim.tkgristmill.com/references.html + + Current Directory: /gpfs01/scratch/mbdxwym4/WD_FSv2_small/WD_FSv2_small_PARENT/WD_FSv2_small0/WD_FSv2_small00000 + + Inp File: WD_FSv2_small00000_atomicfiles/o4.inp + Wfn File: WD_FSv2_small00000.wfn + Out File: WD_FSv2_small00000_atomicfiles/o4.int + + Wfn Title: WD_FSv2_small00000 + Job Title: WD_FSv2_small00000 + + The value of -V/T from the wfn file = 2.0079495700E+00 + The molecular energy from the wfn file = -1.5292074575E+02 + The Proaim surface algorithm will be used. + The critical points in the atomic surface: + 1 BCP (Bond) -3.5456324459E+00 -3.4724257176E+00 -4.2585350231E+00 H5 + 2 BCP (Bond) -2.3844102746E+00 -1.6322921423E+00 -3.3798458354E+00 H6 + Optional parameters read from input. + +Model: Restricted B3LYP + + Restricted, closed-shell, single-determinant wavefunction. + Number of electrons (from MO Occs) = 20.0000000000 + Number of Alpha electrons (from MO Occs) = 10.0000000000 + Number of Beta electrons (from MO Occs) = 10.0000000000 + Number of electron pairs (N*(N-1)/2) = 190.0000000000 + Number of electron pairs (from Muller 2EDM) = 190.0000000000 + + Integration is over atom O4 + MPts_ESP = 132 + Number of processors used for job = 2 + Dynamic cutoffs will be used throughout. + The cutoff value to be used is 1.00E-13 + Pre-integration cutoffs will not be used. + Number of primitives read from wavefunction = 252 + Number of unique primitives before cutoffs is 242 + The number of contracted basis functions to be used outside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used outside Beta sphere is 242 + The number of contracted basis functions to be used inside Beta sphere is 0(MaxLen= 0) + The number of uncontracted basis functions to be used inside Beta sphere is 242 + Time spent trimming wavefunction = 0 sec + Using MO basis. + Number of recalcs: BIM = 0, OAQ = 0 + Total memory allocated for AIMInt = 70.625 Megabytes + Doing Beta sphere integration ... + The radius of the Beta sphere is 1.3865634312E+00 + The Beta sphere integration will be done in 5 shells. + Using adaptive number of radial points for Beta Sphere shells. + Using adaptive number of angular points for Beta Sphere shells. + The outer radius of shell 1 is 1.1554695260E-01 with adaptive number of radial points. + Using 38 Lebedev grid points for angular integration of shell 1 + Shell 1 of Beta sphere integration is done. + The outer radius of shell 2 is 3.4664085779E-01 with adaptive number of radial points. + Using 110 Lebedev grid points for angular integration of shell 2 + Shell 2 of Beta sphere integration is done. + The outer radius of shell 3 is 6.9328171559E-01 with adaptive number of radial points. + Using 350 Lebedev grid points for angular integration of shell 3 + Shell 3 of Beta sphere integration is done. + The outer radius of shell 4 is 1.0399225734E+00 with adaptive number of radial points. + Using 974 Lebedev grid points for angular integration of shell 4 + Shell 4 of Beta sphere integration is done. + The outer radius of shell 5 is 1.3865634312E+00 with adaptive number of radial points. + Using 974 Lebedev grid points for angular integration of shell 5 + Shell 5 of Beta sphere integration is done. + Beta sphere integration is done. + Using Proaim surface algorithm. + Will search for first through fifth intersections in Proaim surface algorithm. + Using 83 initial gradrho trajectories per interatomic surface. + Maximum path length of a gradrho surface trajectory = 1.5000000000E+01 + Using 600 triangulation points per gradrho surface trajectory. + Distance between adjacent triangulation points on gradrho surface trajectories = 2.5000000000E-02 + Maximum distance between adjacent surface trajectories = 3.0000000000E-01 + Density cutoff for "infinite" surface trajectories = 1.0000000000E-10 + Surface trajectory micro insertion limit = 167 + Number of 0th order integration rays = 1974 + Number of 1st order integration rays = 2520 + Number of 2nd order integration rays = 6 + Number of 3rd order integration rays = 0 + Number of 4th order integration rays = 0 + Number of 5th order integration rays = 0 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 1 + Surface trajectory micro insertion limit reached 0 times for interatomic surface 2 + Number of inserted trajectories = 90 for interatomic surface 1 + Number of inserted trajectories = 134 for interatomic surface 2 + Maximum actual density at "infinite" end of a surface trajectory = 1.0502327334E-10 + Maximum path length at "infinite" end of a surface trajectory = 1.4975000000E+01 + Maximum distance from nucleus at "infinite" end of a surface trajectory = 1.4007604177E+01 + Minimum path length at "infinite" end of a surface trajectory = 1.2075000000E+01 + Minimum distance from nucleus at "infinite" end of a surface trajectory = 1.1068368983E+01 + Minimum distance from nucleus to IAS = 1.4865538883E+00 + Maximum actual density at an "EZG" point of a surface trajectory = 0.0000000000E+00 + Total number of surface trajectory walks = 584 + The total number of inserted trajectories = 224 + Atomic surface calculation is done. + Doing integration outside of Beta sphere ... + Integrating out to 1.3000000000E+01 from the nucleus for infinite rays. + Electron density isosurface value for volume 1 = 1.0000000000E-03 + Electron density isosurface value for volume 2 = 2.0000000000E-03 + Electron density isosurface value for volume 3 = 4.0000000000E-04 + Using 4500 GS grid points for angular integration outside Beta sphere. + Rotating grid: 0.000000 0.000000 0.000000 + Using Gauss-Legendre method for radial integration outside Beta sphere. + Using adaptive number of radial points outside of Beta sphere. + Integration outside of Beta sphere is done. +Calculating properties of atomic isodensity surfaces + + Error measures of the basin integration: + (1/4) = 2.8933253567E-05 + (1/4) = 4.7796150200E-05 + (1/4) = 1.3852069143E-05 + + Results of the basin integration: + N = 9.0702890874E+00 q = -1.0702890874E+00 = Net Charge + G = 7.5082641625E+01 + K = 7.5082612692E+01 K_Scaled = -7.5679487177E+01 = (1+V(Mol)/T(Mol))*K + L = -2.8933253567E-05 + WeizKE = 5.6629250123E+01 + TFKE = 6.8297545194E+01 + <|L|> ~ 6.7921679023E+01 <|L+|> ~ 3.3960825045E+01 <|L-|> ~ -3.3960853978E+01 + I = 1.6260330125E+00 + = 2.5602041434E+02 + = 2.2966897453E+01 + = 9.4487855925E+00 + = 1.4971763850E+01 + = 7.7179970928E+01 + GR(-2) = -2.5547216111E+02 + GR(-1) = -4.4928035921E+01 + GR0 = -2.5282494092E+01 + GR1 = -3.3875375685E+01 + GR2 = -6.6269479149E+01 + VenO = -1.8373517962E+02 VenO_Scaled = -1.8446259614E+02 = 2*(1+T(Mol)/V(Mol))*VenO + VenT = -2.0939811821E+02 VenT_Scaled = -2.1022713554E+02 = 2*(1+T(Mol)/V(Mol))*VenT + Dipole X = -1.1371127317E-01 3.1192873598E+01 -2.7612425200E+01 3.5804483980E+00 + Dipole Y = -2.8031162158E-02 2.3898014218E+01 -2.1102785280E+01 2.7952289378E+00 + Dipole Z = 2.7995397321E-01 2.7780656156E+01 -2.4255634560E+01 3.5250215955E+00 + |Dipole| = 3.0346371581E-01 + + Atomic Traceless Quadrupole Moment Tensor Q: + QXX = -3.4890325933E-01 + QXY = 1.1881520511E+00 + QXZ = 4.0752433977E-02 + QYY = 1.7847242669E-01 + QYZ = 8.8204875776E-01 + QZZ = 1.7043083264E-01 + + Eigenvalues of Atomic Traceless Quadrupole Moment Tensor: + -1.4872285025E+00 -4.6199577980E-02 1.5334280804E+00 + + Eigenvectors of Atomic Traceless Quadrupole Moment Tensor: + 6.7498056667E-01 -5.6604514673E-01 -4.7328017757E-01 + -6.5811622537E-01 -1.7186438008E-01 -7.3303865434E-01 + 3.3359296833E-01 8.0626021031E-01 -4.8852861201E-01 + +Ehrenfest Force: Using basin integral - + 5.1256778637E-02 1.3273946795E-02 -6.8126845377E-02 + +Total Virial = -1.5016525432E+02 (-) +Basin Virial (Nuclear Origin) = -1.4997700616E+02 (-) +Surface Virial (Nuclear Origin) = -1.8824815540E-01 (- + ) + + Electrostatic Forces on Nuclei by Atomic Electron Distribution: + FrcAAX = 7.7503738089E-01 + FrcAAY = 1.2526605588E-01 + FrcAAZ = -1.3166137011E+00 + FrcBAX = -3.3473186947E+00 + FrcBAY = -1.7505407830E+00 + FrcBAZ = 6.3678589623E-01 + + Electrostatic Energy and Force between Total Atomic Charge Distribution and Nuclei: + 1 -1.5656978937E+00 -1.7284525060E-01 -1.4299766003E-01 -1.7083217370E-01 + 2 -1.5894314967E-01 -1.7942658987E-02 -9.6748968299E-03 -1.1496624577E-02 + 3 -1.6628587509E-01 -1.1911843623E-02 -1.8287452144E-02 -1.3149163591E-02 + 4 -1.8373517962E+02 7.7503738089E-01 1.2526605588E-01 -1.3166137011E+00 + 5 -4.4284353369E-01 2.3150778847E-02 5.7879289596E-02 4.9776716072E-02 + 6 -4.5150043033E-01 -6.1775641941E-02 -7.1944557552E-02 -7.1902263985E-03 + Total -1.8652045051E+02 5.3371276458E-01 -5.9759221078E-02 -1.4695051733E+00 + + Electrostatic Energy and Force between Atomic Electron Distribution and Nuclei: + 1 -1.3646716982E+01 -1.6586622711E+00 -1.2785327433E+00 -1.4760212113E+00 + 2 -1.3636644077E+00 -1.6236617144E-01 -8.1740751322E-02 -9.4329435868E-02 + 3 -1.4410810856E+00 -1.1030123109E-01 -1.6645041179E-01 -1.1129320764E-01 + 4 -1.8373517962E+02 7.7503738089E-01 1.2526605588E-01 -1.3166137011E+00 + 5 -4.6154885877E+00 1.6606905775E-01 1.2849460539E+00 1.8415556001E+00 + 6 -4.5959875205E+00 -1.5820580789E+00 -1.5087629305E+00 4.7687415089E-01 + Total -2.0939811821E+02 -2.5722813139E+00 -1.6252747271E+00 -6.7982780485E-01 + + Electrostatic Energy and Force between Atomic Nucleus and Nuclei: + 1 1.2081019088E+01 1.4858170205E+00 1.1355350833E+00 1.3051890376E+00 + 2 1.2047212581E+00 1.4442351245E-01 7.2065854493E-02 8.2832811292E-02 + 3 1.2747952105E+00 9.8389387466E-02 1.4816295964E-01 9.8144044053E-02 + 4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 5 4.1726450540E+00 -1.4291827891E-01 -1.2270667643E+00 -1.7917788841E+00 + 6 4.1444870902E+00 1.5202824370E+00 1.4368183729E+00 -4.8406437729E-01 + Total 2.2877667701E+01 3.1059940784E+00 1.5655155060E+00 -7.8967736842E-01 + + = 4.6492542336E+03 + Vol1(0.001) = 1.5000591036E+02 + Vol2(0.002) = 1.1709775225E+02 + Vol3(0.0004) = 1.9879946778E+02 + N(Vol1) = 9.0091816874E+00 + N(Vol2) = 8.9617665423E+00 + N(Vol3) = 9.0407771119E+00 + d(Vol1) = 6.0058844785E-02 = N(Vol1)/Vol1 + d(Vol2) = 7.6532353270E-02 = N(Vol2)/Vol2 + d(Vol3) = 4.5476867786E-02 = N(Vol3)/Vol3 + Minimum distance from nucleus to 0.001 electron density isosurface in atom ~ 3.32 + Minimum distance from nucleus to 0.002 electron density isosurface in atom ~ 3.05 + Minimum distance from nucleus to 0.0004 electron density isosurface in atom ~ 3.76 + Maximum distance reached from nucleus = 1.2998595484E+01 + Integration volume = 4.4325234464E+03 + Maximum electron density at an "infinite" integration point ~ 4.1360309236E-10 + +Basin Integral of GradRho = 4.4492937104E-01 8.2983833952E-02 -6.3474547974E-01 + + Cartesian Moments of the Electronic Charge Density Distribution (Nuclear Origin): + -------------------------------------------------------------------------------- + - = -9.0702890874E+00 + - = -1.1371127317E-01 + - = -2.8031162158E-02 + - = 2.7995397321E-01 + - = -5.1068890366E+00 + - = 3.9605068372E-01 + - = 1.3584144659E-02 + - = -4.9310971412E+00 + - = 2.9401625259E-01 + - = -4.9337776726E+00 + - = 4.7011176238E-02 + - = 3.4265765897E-01 + - = 4.0363546932E-01 + - = 1.6302106703E-01 + - = -1.1072767909E-01 + - = 1.3349742419E-02 + - = 2.8263775056E-02 + - = 7.8619273493E-02 + - = -3.6791466832E-01 + - = 6.9950182137E-01 + - = -1.6592864301E+01 + - = 2.2765314376E+00 + - = 7.1291113401E-02 + - = -5.0553728816E+00 + - = 1.6554247613E-01 + - = -5.3988723526E+00 + - = 2.2234796554E+00 + - = -1.4672379319E-01 + - = 7.4221849892E-01 + - = 3.5338725893E-01 + - = -1.5487229051E+01 + - = 1.4143271096E+00 + - = -4.7077098316E+00 + - = 2.2136827718E+00 + - = -1.4775967444E+01 + - = 3.8224338942E+00 + - = 2.9676115183E+00 + - = 2.8598927245E+00 + - = 1.1059749380E+00 + - = -7.3157035182E-01 + - = 9.5435259326E-01 + - = 1.5548516251E+00 + - = 1.4153246532E-01 + - = 1.1438640366E-01 + - = 2.1854107820E+00 + - = 1.7568175581E+00 + - = -5.8936948806E-01 + - = 5.7010415801E-01 + - = -3.6815624170E-01 + - = 8.1535358428E-01 + - = 1.1551558797E+00 + - = -1.6994855856E-01 + - = -1.2593570914E+00 + - = 2.8335278744E-01 + - = -3.4701158377E+00 + - = 5.0772564850E+00 + + Real Spherical Harmonic Moments Q[l,|m|,?] of the Electronic Charge Density Distribution (Nuclear Origin): + Condon-Shortly phase, (-1)**|m|, included + Normalization factor, SqRt((2*l+1)/(4*pi)), not included + --------------------------------------------------------------------------------------------------------- + Q[0,0] = -9.0702890874E+00 + Q[1,0] = 2.7995397321E-01 + Q[1,1,c] = -1.1371127317E-01 + Q[1,1,s] = -2.8031162158E-02 + Q[2,0] = 8.5215416320E-02 + Q[2,1,c] = 2.3528428727E-02 + Q[2,1,s] = 5.0925108773E-01 + Q[2,2,c] = -1.5224024714E-01 + Q[2,2,s] = 6.8597990657E-01 + Q[3,0] = -2.3880292852E-02 + Q[3,1,c] = -9.5917899261E-02 + Q[3,1,s] = -1.1283452683E+00 + Q[3,2,c] = 6.2939115685E-01 + Q[3,2,s] = -4.2884645707E-01 + Q[3,3,c] = -3.4947281071E-01 + Q[3,3,s] = 7.9033951892E-01 + Q[4,0] = -2.7778555966E-01 + Q[4,1,c] = 1.2964129429E+00 + Q[4,1,s] = 3.2532898533E+00 + Q[4,2,c] = -1.7001606769E+00 + Q[4,2,s] = -5.2212298472E-02 + Q[4,3,c] = 1.0698005573E+00 + Q[4,3,s] = -1.9195065991E+00 + Q[4,4,c] = -1.2925569893E+00 + Q[4,4,s] = 1.5692928824E-01 + Q[5,0] = -1.6921693062E+00 + Q[5,1,c] = -1.9265434375E+00 + Q[5,1,s] = -3.2866174442E+00 + Q[5,2,c] = 1.9834886982E+00 + Q[5,2,s] = 2.9953238691E+00 + Q[5,3,c] = -1.2485636491E+00 + Q[5,3,s] = 1.0263457540E+00 + Q[5,4,c] = 4.0837575590E+00 + Q[5,4,s] = -1.2619074828E+00 + Q[5,5,c] = 1.0851547538E+00 + Q[5,5,s] = 3.1198211964E-01 + +Molecular Orbital (MO) Data: +--------------------------- + MO# i = ith MO in AIMAll (internal and output) order + WMO#(i) = MO# i in wavefunction file order + Occ_MO(i) = Occupancy of ith MO for Molecule + Spin_MO(i) = Spin Type of ith MO + Occ_MO(A,i) = Contribution of Atom A to Occ_MO(i) + %Occ_MO(A,i) = 100 * Occ_MO(A,i) / Occ_MO(i) + %N_MO(A,i) = 100 * Occ_MO(A,i) / N(A) +--------------------------------------------------------------------------------------------------- + MO# i WMO#(i) Occ_MO(i) Spin_MO(i) Occ_MO(A,i) %Occ_MO(A,i) %N_MO(A,i) +--------------------------------------------------------------------------------------------------- + 1 1 2.0000000000 Alpha,Beta 0.0000000449 0.0000022464 0.0000004953 + 2 2 2.0000000000 Alpha,Beta 1.9999994975 99.9999748767 22.0500083101 + 3 3 2.0000000000 Alpha,Beta 0.0127615194 0.6380759708 0.1406958399 + 4 4 2.0000000000 Alpha,Beta 1.8150418734 90.7520936690 20.0108492230 + 5 5 2.0000000000 Alpha,Beta 0.0287327748 1.4366387377 0.3167790406 + 6 6 2.0000000000 Alpha,Beta 1.4209357651 71.0467882569 15.6658266505 + 7 7 2.0000000000 Alpha,Beta 0.0671703437 3.3585171874 0.7405535050 + 8 8 2.0000000000 Alpha,Beta 1.7313052328 86.5652616412 19.0876521810 + 9 9 2.0000000000 Alpha,Beta 0.0642285199 3.2114259941 0.7081198765 + 10 10 2.0000000000 Alpha,Beta 1.9301135158 96.5056757917 21.2795148779 + + The Atomic Overlap Matrix: + + Restricted, closed-shell, single-determinant wavefunction. + + 0.0000000225 + -0.0000405740 0.9999997488 + 0.0000001769 -0.0000051226 0.0063807597 + -0.0000013623 -0.0000682179 0.0736781209 0.9075209367 + 0.0000003721 -0.0000010691 -0.0009606613 0.0043688734 0.0143663874 + -0.0000021036 0.0000042782 0.0079711017 -0.0000365916 -0.0983004991 0.7104678826 + 0.0000007532 0.0000056775 -0.0006086984 -0.0101071559 0.0148638870 -0.1143040176 + 0.0335851719 + -0.0000015990 0.0000698601 0.0088599223 0.0946480569 -0.0075040269 0.0122506607 + 0.0646348345 0.8656526164 + -0.0000003016 -0.0000036608 0.0003682828 0.0087526298 -0.0094771933 0.0733273764 + -0.0292356912 -0.0949806273 0.0321142599 + -0.0000014266 0.0000015919 0.0030346897 0.0029150528 0.0033776778 0.0155108014 + 0.0595380767 -0.0175217739 -0.0972325288 0.9650567579 + + Electronic Localization Properties from Atomic Overlap Matrix (see "2EDM Note"): + ------------------------------------------------------------------------------- + Alpha electrons (NAlpha) = 4.5351445437E+00 + Beta electrons (NBeta) = 4.5351445437E+00 + Total electrons (N) = 9.0702890874E+00 + Alpha Fermi correlation (FOOAlpha) = -4.1534134716E+00 + Beta Fermi correlation (FOOBeta) = -4.1534134716E+00 + Total Fermi correlation (FOO) = -8.3068269431E+00 + Alpha fluctuation (FLAlpha) = 3.8173107215E-01 + Beta fluctuation (FLBeta) = 3.8173107215E-01 + Total fluctuation (FL) = 7.6346214431E-01 + Alpha localization index (LIAlpha) = 4.1534134716E+00 + Beta localization index (LIBeta) = 4.1534134716E+00 + Total localization index (LI) = 8.3068269431E+00 + Alpha % localization (%LocAlpha) = 9.1582824572E+01 ( 4.5791412286E+01) + Beta % localization (%LocBeta) = 9.1582824572E+01 ( 4.5791412286E+01) + Total % localization (%Loc) = 9.1582824572E+01 + Alpha delocalization index (DIAlpha(A,A')/2) = 3.8173107215E-01 + Beta delocalization index (DIBeta(A,A')/2) = 3.8173107215E-01 + Total delocalization index (DI(A,A')/2) = 7.6346214431E-01 + Alpha % delocalization (%DelocAlpha) = 8.4171754279E+00 ( 4.2085877139E+00) + Beta % delocalization (%DelocBeta) = 8.4171754279E+00 ( 4.2085877139E+00) + Total % delocalization (%Deloc) = 8.4171754279E+00 + D2(A,A) = 3.6981658593E+01 + D2(A,A') = 4.9186087737E+01 + D2(A,Mol) = 8.6167746331E+01 + + Electronic Spin Properties: + -------------------------- + N_alpha = 4.5351445437E+00 + N_beta = 4.5351445437E+00 + N_total = 9.0702890874E+00 + N_spin = 0.0000000000E+00 + Mu_Intra_X_alpha = -5.6855636584E-02 + Mu_Intra_X_beta = -5.6855636584E-02 + Mu_Intra_X_total = -1.1371127317E-01 + Mu_Intra_X_spin = 0.0000000000E+00 + Mu_Intra_Y_alpha = -1.4015581079E-02 + Mu_Intra_Y_beta = -1.4015581079E-02 + Mu_Intra_Y_total = -2.8031162158E-02 + Mu_Intra_Y_spin = 0.0000000000E+00 + Mu_Intra_Z_alpha = 1.3997698661E-01 + Mu_Intra_Z_beta = 1.3997698661E-01 + Mu_Intra_Z_total = 2.7995397321E-01 + Mu_Intra_Z_spin = 0.0000000000E+00 + |Mu_Intra_alpha| = 1.5173185791E-01 + |Mu_Intra_beta| = 1.5173185791E-01 + |Mu_Intra_total| = 3.0346371581E-01 + |Mu_Intra_spin| = 0.0000000000E+00 + G_alpha = 3.7541320812E+01 + G_beta = 3.7541320812E+01 + G_total = 7.5082641625E+01 + G_spin = 0.0000000000E+00 + K_alpha = 3.7541306346E+01 + K_beta = 3.7541306346E+01 + K_total = 7.5082612692E+01 + K_spin = 0.0000000000E+00 + L_alpha = -1.4466626783E-05 + L_beta = -1.4466626783E-05 + L_total = -2.8933253567E-05 + L_spin = 0.0000000000E+00 + +Interatomic Surface Properties: +------------------------------ +Interatomic Surface 1: O4 H5 + Area(0.001) = 2.4068478804E+01 + Area(0.002) = 1.9283269633E+01 + Area(0.0004) = 3.1073973981E+01 + Full Integration Area = 3.8719647133E+02 + Surface Integral of Rho(r) = 7.3383837838E-01 + Flux of GradRho = 9.2335503931E-05 + Ehrenfest Force: + 6.7523536018E-04 -3.0135159099E-02 -5.3879683614E-02 + Surface Virial (Nuclear Origin) = -7.9944306069E-02 + Surface Integral of G(r) = 5.2130389656E-01 + Surface Integral of K(r) = 4.4074442325E-01 + Surface Integral of L(r) = -8.0559473312E-02 + Surface Integral of DelSqRho(r) = 3.2223789325E-01 + Surface Integral of V(r) = -9.6204831981E-01 +Interatomic Surface 2: O4 H6 + Area(0.001) = 3.4846494765E+01 + Area(0.002) = 2.7039042224E+01 + Area(0.0004) = 4.5949279117E+01 + Full Integration Area = 5.3507493261E+02 + Surface Integral of Rho(r) = 7.6747391562E-01 + Flux of GradRho = 7.8263112431E-05 + Ehrenfest Force: + 5.0586598376E-02 4.3408890636E-02 -1.4276067001E-02 + Surface Virial (Nuclear Origin) = -1.0842153589E-01 + Surface Integral of G(r) = 5.5574401985E-01 + Surface Integral of K(r) = 4.1585530186E-01 + Surface Integral of L(r) = -1.3988871799E-01 + Surface Integral of DelSqRho(r) = 5.5955487196E-01 + Surface Integral of V(r) = -9.7159932170E-01 +Interatomic Surfaces Total + Area(0.001) = 5.8914973569E+01 + Area(0.002) = 4.6322311856E+01 + Area(0.0004) = 7.7023253098E+01 + Full Integration Area = 9.2227140394E+02 + Surface Integral of Rho(r) = 1.5013122940E+00 + Flux of GradRho = 1.7059861636E-04 + Ehrenfest Force: + 5.1261833736E-02 1.3273731536E-02 -6.8155750615E-02 + Surface Virial (Nuclear Origin) = -1.8836584196E-01 + Surface Integral of G(r) = 1.0770479164E+00 + Surface Integral of K(r) = 8.5659972511E-01 + Surface Integral of L(r) = -2.2044819130E-01 + Surface Integral of DelSqRho(r) = 8.8179276521E-01 + Surface Integral of V(r) = -1.9336476415E+00 + Validation = 1.9284230298E+00 1.9283731703E+00 + +0.001 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 1.0415001076E+02 +Surface Integral of ESP = -3.5048645549E+00 +Maximum ESP = 2.8711787581E-02 +Minimum ESP = -7.5713431356E-02 +Average ESP = -3.3652080584E-02 +Mean Absolute Deviation of ESP = 2.3544517629E-02 +Variance of ESP = 7.6028251708E-04 +Surface Integral of |ESP| = 3.8972104602E+00 +Surface Integral of ESP*ESP = 1.9712941677E-01 +Area_ESP+ = 1.5664298325E+01 +Surface Integral of ESP+ = 1.9617295267E-01 +Maximum ESP+ = 2.8711787581E-02 +Minimum ESP+ = 6.7508584018E-05 +Average ESP+ = 1.2523571027E-02 +Mean Absolute Deviation of ESP+ = 7.8912445881E-03 +Variance of ESP+ = 7.9543135185E-05 +Surface Integral of |ESP+| = 1.9617295267E-01 +Surface Integral of ESP+*ESP+ = 3.7027733057E-03 +Area_ESP- = 8.8485712433E+01 +Surface Integral of ESP- = -3.7010375076E+00 +Maximum ESP- = -3.6027811969E-05 +Minimum ESP- = -7.5713431356E-02 +Average ESP- = -4.1826385365E-02 +Mean Absolute Deviation of ESP- = 1.7958580591E-02 +Variance of ESP- = 4.3651818311E-04 +Surface Integral of |ESP-| = 3.7010375076E+00 +Surface Integral of ESP-*ESP- = 1.9342664347E-01 + +0.002 Atomic IsoDensity Surface Properties: +------------------------------------------ +Area = 9.0479877190E+01 + +0.0004 Atomic IsoDensity Surface Properties: +------------------------------------------- +Area = 1.2370898775E+02 + +Info about calculation of Vee(A,A) two-electron data: +---------------------------------------------------- +SHM_MO_LMax_C = 4 +SHM_MO_LMax_B = 8 +SHM_MO_LMax_A = 12 +SHM_MO_LMode = 0 +SHM_MO_NRadPts_C = 536 +SHM_MO_NRadPts_B = 408 +SHM_MO_NRadPts_A = 360 +SHM_MO_RMax = 12.0730 +SHM_MO_LMO = 10 +SHM_MO_NumMOPU_C = 0 +SHM_MO_NumMOPMax_C = 1125 +SHM_MO_NumMOPU_B = 0 +SHM_MO_NumMOPMax_B = 3645 +SHM_MO_NumMOPU_A = 0 +SHM_MO_NumMOPMax_A = 7605 +SHM_MO_IRWAIAS = 1 +SHM_MO_L2DCC = 4 +SHM_MO_L2DCB = 4 +SHM_MO_L2DCA = 4 +SHM_MO_L2DBB = 8 +SHM_MO_L2DBA = 8 +SHM_MO_L2DAA = 12 +SHM_MO_DoDirect = 2 +SHM_MO_Direct_MORow_MaxRange = 10 +Mem (MB) = 104.892 + +Calculating Vee(A,A) two-electron Coulomb (C) and Exchange (X) data: 10 OTF batches, LMax = 12 +L = All, C: .......... +L = All, X: .......... + +Time for calculation of Vee(A,A) two-electron data = 17 sec + + Virial-Based Energy Components (see "2EDM Note"): + ------------------------------------------------ + Ee(A) = E(A) - W(A) = -7.5082612692E+01 + T(A) = 7.5082612692E+01 + Ven(A) = -2.0939811821E+02 + Ven(A,A) = VenO(A) = -1.8373517962E+02 + Ven(A,A') = -2.5662938583E+01 + Vee0(A) = 4.3944833973E+01 + Vee(A) = 4.3552625649E+01 + VeeC(A) = 5.2488030044E+01 + VeeX0(A) = -8.5431960714E+00 + VeeX(A) = -8.9354043956E+00 + Vnn0(A) - W(A) = 1.5288058851E+01 + Vnn(A) - W(A) = 1.5680267176E+01 (see "Vnn(A) - W(A) Note") + Vee0(A,A) = 3.4035719212E+01 + Vee(A,A) = 3.3643510888E+01 + VeeC(A,A) = 4.2364585993E+01 + VeeX0(A,A) = -8.3288667811E+00 + VeeX(A,A) = -8.7210751054E+00 + Vee0(A,A')/2 = 9.9091147611E+00 + Vee(A,A')/2 = 9.9091147611E+00 + VeeC(A,A')/2 = 1.0123444051E+01 + VeeX0(A,A')/2 = -2.1432929029E-01 + VeeX(A,A')/2 = -2.1432929029E-01 + Ee_Intra0(A) = -7.4616847720E+01 + Ee_Intra(A) = -7.5009056045E+01 + +IQA Energy Components (see "2EDM Note"): +--------------------------------------- +T(A) = 7.5082612692E+01 +Vneen(A,A)/2 = Vne(A,A) = -1.8373517962E+02 +Vne(A,Mol)/2 = -1.0084436708E+02 +Ven(A,Mol)/2 = -1.0469905910E+02 +Vneen(A,Mol)/2 = -2.0554342618E+02 +Vne(A,A')/2 = -8.9767772677E+00 +Ven(A,A')/2 = -1.2831469292E+01 +Vneen(A,A')/2 = -2.1808246559E+01 +Vee0(A,A) + Vee0(A,A')/2 = 4.3944833973E+01 +Vee(A,A) + Vee(A,A')/2 = 4.3552625649E+01 +VeeC(A,A) + VeeC(A,A')/2 = 5.2488030044E+01 +VeeX0(A,A) + VeeX0(A,A')/2 = -8.5431960714E+00 +VeeX(A,A) + VeeX(A,A')/2 = -8.9354043956E+00 +Vnn(A,Mol)/2 = 1.1438833850E+01 +Vee0(A,A) = 3.4035719212E+01 +Vee(A,A) = 3.3643510888E+01 +VeeC(A,A) = 4.2364585993E+01 +VeeX0(A,A) = -8.3288667811E+00 +VeeX(A,A) = -8.7210751054E+00 +Vee0(A,A')/2 = 9.9091147611E+00 +Vee(A,A')/2 = 9.9091147611E+00 +VeeC(A,A')/2 = 1.0123444051E+01 +VeeX0(A,A')/2 = -2.1432929029E-01 +VeeX(A,A')/2 = -2.1432929029E-01 +V_IQA(A) = -1.5055196668E+02 +VC_IQA(A) = -1.4161656229E+02 +VX_IQA(A) = -8.9354043956E+00 +V_IQA(A,A) = -1.5009166874E+02 +VC_IQA(A,A) = -1.4137059363E+02 +VX_IQA(A,A) = -8.7210751054E+00 +V_IQA(A,A')/2 = -4.6029794783E-01 +VC_IQA(A,A')/2 = -2.4596865754E-01 +VX_IQA(A,A')/2 = -2.1432929029E-01 +E_IQA0(A) = -7.5077145668E+01 +E_IQA(A) = -7.5469353993E+01 +E_IQA_Intra0(A) = -7.4616847720E+01 +E_IQA_Intra(A) = -7.5009056045E+01 +E_IQA_Inter0(A) = -4.6029794783E-01 +E_IQA_Inter(A) = -4.6029794783E-01 + +2EDM Note: +--------- +For post-HF, natural orbital "wavefunctions" the Muller approximation +of the two-electron density matrix (2EDM) in terms of natural orbitals +of the one-electron density matrix (1EDM) is used to calculate 2EDM- +dependent properties (i.e., Vee contributions and electronic localization +and delocalization properties). For HF single-determinant wavefunctions the +expression used for the 2EDM is exact. 2EDM-dependent properties are +calculated with spin-orbital "self-interaction" terms included. + +DFT Note: +-------- +VeeX represents the exchange-correlation functional for the wavefunction's +underlying model. For Hartree-Fock wavefunctions, VeeX is the two-electron +Hartree-Fock exchange functional. For wavefunctions of supported DFT models +(LSDA, B3LYP, M062X, PBE and PBE0), VeeX is the exchange-correlation functional +of the corresponding DFT model and atomic contributions VeeX(A) to VeeX are +explicitly calculated and unambiguous. However, since VeeX is at least partly +just a one-electron functional for DFT models, the partitioning of VeeX(A) +into interatomic (VeeX(A,B) and VeeX(A,A')) and intraatomic (VeeX(A,A)) +contributions is ambiguous. Currently, interatomic contributions VeeX(A,B) +and VeeX(A,A') are calculated using the Hartree-Fock exchange functional while +the intratomic contribution VeeX(A,A) is calculated as VeeX(A) - VeeX(A,A'). +For wavefunctions of non-supported DFT models, VeeX is (incorrectly) assumed +to be the Hartree-Fock exchange functional and the atomic energies E_IQA(A) +will not be correct and will not sum to the correct molecular energy. + +Vnn(A) - W(A) Note: +------------------ +For Virial-Based atomic energies, Vnn(A) - W(A) is the contribution of +atom A to the nuclear repulsion energy, Vnn(A), minus the contribition +of atom A to the nuclear virial of the energy-gradient-based forces on +the nuclei, W(A). Vnn(A) - W(A) is defined by the 3-term sum given +in equation (6.85.5) of R.F.W. Bader's 1990 AIM book. For approximate +wavefunctions Vnn(A,Mol) - W(A) is origin-dependent to the extent that +the atomic Ehrenfest force theorem is not satisfied. However, an atom- +specific origin can always be defined so that the atomic virial theorem +is satisfied. Each Vnn(A,Mol) - W(A) value given here is determined +using such an origin and is equivalent to the following definition: + Vnn(A) - W(A) = -2T(A) - Vee(A) - Ven(A). +For stationary point geometries, such as equilibrium and transition- +state geometries, W(A) is zero and the total atomic energy equals the +atomic electronic energy, E(A) = Ee(A). + + Total time = 205 sec + + AIMInt is Done. diff --git a/ichor_core/tests/test_multipole_moments/__init__.py b/ichor_core/tests/test_multipole_moments/__init__.py new file mode 100644 index 00000000..048b34ec --- /dev/null +++ b/ichor_core/tests/test_multipole_moments/__init__.py @@ -0,0 +1,30 @@ +import numpy as np +from ichor.core.calculators import calculate_alf_atom_sequence +from ichor.core.files import XYZ +from ichor.core.models.models import Models +from ichor.core.models.predict_forces_for_all_atoms import ( + predict_fflux_forces_for_all_atoms, +) + +from tests.path import get_cwd + +example_dir = get_cwd(__file__) / ".." / ".." / ".." / "example_files" + + +def test_assert_forces(): + xyz_inst = XYZ(example_dir / "xyz" / "AMMONIA-1000.xyz") + atoms = xyz_inst.atoms + models = Models(example_dir / "models") + SYSTEM_ALF = atoms.alf_list(calculate_alf_atom_sequence) + forces = predict_fflux_forces_for_all_atoms(atoms, models, SYSTEM_ALF) + + true_forces = np.array( + [ + [0.06514612, 0.02700218, -0.12684424], + [-0.0331026, -0.00729641, 0.04316535], + [-0.01706029, -0.0419113, 0.0348614], + [-0.01498323, 0.02220553, 0.04881749], + ] + ) + + np.testing.assert_allclose(forces, true_forces, atol=1e-8) diff --git a/ichor_core/tests/test_multipole_moments/test_recover_molecular_multipole_moments.py b/ichor_core/tests/test_multipole_moments/test_recover_molecular_multipole_moments.py new file mode 100644 index 00000000..c181be3f --- /dev/null +++ b/ichor_core/tests/test_multipole_moments/test_recover_molecular_multipole_moments.py @@ -0,0 +1,86 @@ +import numpy as np +from ichor.core.files import GaussianOutput, IntDirectory +from ichor.core.multipoles.dipole import get_gaussian_and_aimall_molecular_dipole +from ichor.core.multipoles.hexadecapole import ( + get_gaussian_and_aimall_molecular_hexadecapole, +) +from ichor.core.multipoles.octupole import get_gaussian_and_aimall_molecular_octupole +from ichor.core.multipoles.quadrupole import ( + get_gaussian_and_aimall_molecular_quadrupole, +) + +from tests.path import get_cwd + +example_dir = get_cwd(__file__) / ".." / ".." / ".." / "example_files" + + +def test_recover_molecular_dipole_moment(): + gaussian_output = GaussianOutput( + example_dir / "example_point_directory" / "WD0000.pointdir" / "WD0000.gau" + ) + aimall_ints = IntDirectory( + example_dir + / "example_point_directory" + / "WD0000.pointdir" + / "WD0000_atomicfiles" + ) + + gaussian, aimall_recovered = get_gaussian_and_aimall_molecular_dipole( + gaussian_output, aimall_ints + ) + + np.testing.assert_allclose(gaussian, aimall_recovered, atol=1e-3) + + +def test_recover_molecular_quadrupole_moment(): + gaussian_output = GaussianOutput( + example_dir / "example_point_directory" / "WD0000.pointdir" / "WD0000.gau" + ) + aimall_ints = IntDirectory( + example_dir + / "example_point_directory" + / "WD0000.pointdir" + / "WD0000_atomicfiles" + ) + + gaussian, aimall_recovered = get_gaussian_and_aimall_molecular_quadrupole( + gaussian_output, aimall_ints + ) + + np.testing.assert_allclose(gaussian, aimall_recovered, atol=1e-3) + + +def test_recover_molecular_octupole_moment(): + gaussian_output = GaussianOutput( + example_dir / "example_point_directory" / "WD0000.pointdir" / "WD0000.gau" + ) + aimall_ints = IntDirectory( + example_dir + / "example_point_directory" + / "WD0000.pointdir" + / "WD0000_atomicfiles" + ) + + gaussian, aimall_recovered = get_gaussian_and_aimall_molecular_octupole( + gaussian_output, aimall_ints + ) + + np.testing.assert_allclose(gaussian, aimall_recovered, atol=1e-3) + + +def test_recover_molecular_hexadecapole_moment(): + gaussian_output = GaussianOutput( + example_dir / "example_point_directory" / "WD0000.pointdir" / "WD0000.gau" + ) + aimall_ints = IntDirectory( + example_dir + / "example_point_directory" + / "WD0000.pointdir" + / "WD0000_atomicfiles" + ) + + gaussian, aimall_recovered = get_gaussian_and_aimall_molecular_hexadecapole( + gaussian_output, aimall_ints + ) + + np.testing.assert_allclose(gaussian, aimall_recovered, atol=1e-2)