From a7d855dd8bc04b4c511c4e19b886c6ca3c2bf26d Mon Sep 17 00:00:00 2001 From: Jonathon Misiewicz Date: Thu, 3 Mar 2022 18:06:53 -0500 Subject: [PATCH] Patch cc38-cc39, remove old autotest (#2460) --- tests/cc18/CMakeLists.txt | 2 +- tests/cc29/CMakeLists.txt | 2 +- tests/cc38/CMakeLists.txt | 2 +- tests/cc38/input.dat | 21 +- tests/cc38/output.ref | 510 +++++----- tests/cc39/CMakeLists.txt | 2 +- tests/cc39/input.dat | 30 +- tests/cc39/output.ref | 1941 ++++++++----------------------------- 8 files changed, 676 insertions(+), 1834 deletions(-) diff --git a/tests/cc18/CMakeLists.txt b/tests/cc18/CMakeLists.txt index b7833020a08..819543ae539 100644 --- a/tests/cc18/CMakeLists.txt +++ b/tests/cc18/CMakeLists.txt @@ -1,3 +1,3 @@ include(TestingMacros) -add_regression_test(cc18 "psi;quicktests;cc;autotest;cart") +add_regression_test(cc18 "psi;quicktests;cc;cart") diff --git a/tests/cc29/CMakeLists.txt b/tests/cc29/CMakeLists.txt index 0da1be703d9..6ae018e05bb 100644 --- a/tests/cc29/CMakeLists.txt +++ b/tests/cc29/CMakeLists.txt @@ -1,3 +1,3 @@ include(TestingMacros) -add_regression_test(cc29 "psi;cc;autotest;cart") +add_regression_test(cc29 "psi;cc;cart") diff --git a/tests/cc38/CMakeLists.txt b/tests/cc38/CMakeLists.txt index c7b34a2a395..184cf2739d0 100644 --- a/tests/cc38/CMakeLists.txt +++ b/tests/cc38/CMakeLists.txt @@ -1,3 +1,3 @@ include(TestingMacros) -add_regression_test(cc38 "psi;cc;autotest") +add_regression_test(cc38 "psi;cc") diff --git a/tests/cc38/input.dat b/tests/cc38/input.dat index 0e9b3bebad5..29be2dfe9cd 100644 --- a/tests/cc38/input.dat +++ b/tests/cc38/input.dat @@ -11,6 +11,21 @@ set { basis "cc-pVDZ" } -properties('cc2',properties=['polarizability']) -ref_static_polar = 5.240960398531 -compare_values(ref_static_polar, variable("CC2 DIPOLE POLARIZABILITY @ INF NM"), 3, "CC2 polarizability @ Inf nm") #TEST +wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1] + +refnre = 46.7803586698948592 # TEST +refscf = -174.4184331818589726 # TEST +refcc2 = -174.776517181907735 # TEST +ref_overlap = 0.92825717854 # TEST +ref_static_polar = 5.240960398531 # TEST +ref_static_tensor = psi4.core.Matrix.from_list( # TEST + [[4.827201889090836, -1.312098227560841, 0], # TEST + [-1.312098227560841, 7.705535172467799, 0], # TEST + [0, 0, 3.190144058362017]]) # TEST + +compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST +compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST +compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST +compare_values(ref_overlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST +compare_values(ref_static_tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ INF NM"), 3, "CC2 polarizability tensor @ Inf nm") #TEST +compare_values(ref_static_polar, variable("CC2 DIPOLE POLARIZABILITY @ INF NM"), 3, "CC2 polarizability @ Inf nm") #TEST diff --git a/tests/cc38/output.ref b/tests/cc38/output.ref index 2088271f937..3110aad042d 100644 --- a/tests/cc38/output.ref +++ b/tests/cc38/output.ref @@ -1,27 +1,40 @@ ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.2a1.dev704 + Psi4 undefined - Git: Rev {devel} a7fc050 dirty + Git: Rev {master} 2654f98 dirty - R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, - A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, - R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, - H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, - P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, - F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, - J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). - (doi: 10.1021/acs.jctc.7b00174) + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, and A. Jiang + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- - Psi4 started on: Friday, 26 January 2018 10:46PM + Psi4 started on: Thursday, 03 March 2022 12:36PM - Process ID: 140257 - PSIDATADIR: /home/akumar1/newriver/installed/psi4/latest_psi4/share/psi4 + Process ID: 10894 + Host: dhcp189-235.emerson.emory.edu + PSIDATADIR: /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4 Memory: 500.0 MiB Threads: 1 @@ -41,28 +54,43 @@ set { basis "cc-pVDZ" } -properties('cc2',properties=['polarizability']) -ref_static_polar = 5.240960398531 -compare_values(ref_static_polar, get_variable("CC2 DIPOLE POLARIZABILITY @ INF NM"), 3, "CC2 polarizability @ Inf nm") #TEST +wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1] + +refnre = 46.7803586698948592 # TEST +refscf = -174.4184331818589726 # TEST +refcc2 = -174.776517181907735 # TEST +ref_overlap = 0.92825717854 # TEST +ref_static_polar = 5.240960398531 # TEST +ref_static_tensor = psi4.core.Matrix.from_list( # TEST + [[4.827201889090836, -1.312098227560841, 0], # TEST + [-1.312098227560841, 7.705535172467799, 0], # TEST + [0, 0, 3.190144058362017]]) # TEST + +compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST +compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST +compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST +compare_values(ref_overlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST +compare_values(ref_static_tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ INF NM"), 3, "CC2 polarizability tensor @ Inf nm") #TEST +compare_values(ref_static_polar, variable("CC2 DIPOLE POLARIZABILITY @ INF NM"), 3, "CC2 polarizability @ Inf nm") #TEST -------------------------------------------------------------------------- -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:34 2018 +*** tstart() called on dhcp189-235.emerson.emory.edu +*** at Thu Mar 3 12:36:38 2022 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS - atoms 1 entry O line 198 file /home/akumar1/newriver/installed/psi4/latest_psi4/share/psi4/basis/cc-pvdz.gbs - atoms 2 entry H line 22 file /home/akumar1/newriver/installed/psi4/latest_psi4/share/psi4/basis/cc-pvdz.gbs - atoms 3 entry F line 228 file /home/akumar1/newriver/installed/psi4/latest_psi4/share/psi4/basis/cc-pvdz.gbs + atoms 1 entry O line 198 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs + atoms 2 entry H line 22 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs + atoms 3 entry F line 228 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel Smith + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- @@ -76,15 +104,15 @@ compare_values(ref_static_polar, get_variable("CC2 DIPOLE POLARIZABILITY @ INF Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- - O 0.498765585882 -0.087994685081 0.000000000000 15.994914619560 - H 0.498765585882 -1.057994685081 0.000000000000 1.007825032070 - F -0.446373376960 0.130207837633 0.000000000000 18.998403224000 + O 0.498765585120 -0.087994684855 0.000000000000 15.994914619570 + H 0.498765585120 -1.057994684855 0.000000000000 1.007825032230 + F -0.446373377722 0.130207837859 0.000000000000 18.998403162730 Running in cs symmetry. Rotational constants: A = 20.68749 B = 1.92124 C = 1.75798 [cm^-1] - Rotational constants: A = 620195.30933 B = 57597.44674 C = 52702.93313 [MHz] - Nuclear repulsion = 46.780358486018564 + Rotational constants: A = 620195.31397 B = 57597.44726 C = 52702.93360 [MHz] + Nuclear repulsion = 46.780358669894859 Charge = 0 Multiplicity = 1 @@ -101,29 +129,18 @@ compare_values(ref_static_polar, get_variable("CC2 DIPOLE POLARIZABILITY @ INF Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 + Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 15 - Number of basis function: 33 + Number of basis functions: 33 Number of Cartesian functions: 35 Spherical Harmonics?: true Max angular momentum: 2 - ==> Pre-Iterations <== - - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - A' 24 24 0 0 0 0 - A" 9 9 0 0 0 0 - ------------------------------------------------------- - Total 33 33 9 9 9 0 - ------------------------------------------------------- - ==> Integral Setup <== Using in-core PK algorithm. @@ -141,44 +158,59 @@ compare_values(ref_static_polar, get_variable("CC2 DIPOLE POLARIZABILITY @ INF Using 315282 doubles for integral storage. We computed 7260 shell quartets total. Whereas there are 7260 unique shell quartets. + ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - Memory (MB): 375 + Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 - Minimum eigenvalue in the overlap matrix is 1.1480370680E-02. - Using Symmetric Orthogonalization. - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + Minimum eigenvalue in the overlap matrix is 1.1480370552E-02. + Reciprocal condition number of the overlap matrix is 3.1300369787E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A' 24 24 + A" 9 9 + ------------------------- + Total 33 33 + ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| - @RHF iter 0: -176.95001813401194 -1.76950e+02 1.78565e-01 - @RHF iter 1: -174.36974602757726 2.58027e+00 1.47997e-02 - @RHF iter 2: -174.41374761189820 -4.40016e-02 4.65847e-03 DIIS - @RHF iter 3: -174.41798045294277 -4.23284e-03 1.20236e-03 DIIS - @RHF iter 4: -174.41840508780970 -4.24635e-04 2.85193e-04 DIIS - @RHF iter 5: -174.41843255026640 -2.74625e-05 3.49520e-05 DIIS - @RHF iter 6: -174.41843314828560 -5.98019e-07 1.11197e-05 DIIS - @RHF iter 7: -174.41843318839449 -4.01089e-08 2.69125e-06 DIIS - @RHF iter 8: -174.41843319147063 -3.07614e-09 5.12162e-07 DIIS - @RHF iter 9: -174.41843319163047 -1.59844e-10 1.04984e-07 DIIS - @RHF iter 10: -174.41843319163891 -8.44125e-12 2.07599e-08 DIIS - @RHF iter 11: -174.41843319163934 -4.26326e-13 5.21292e-09 DIIS - @RHF iter 12: -174.41843319163931 2.84217e-14 9.20356e-10 DIIS - @RHF iter 13: -174.41843319163934 -2.84217e-14 1.01518e-10 DIIS - @RHF iter 14: -174.41843319163937 -2.84217e-14 1.55868e-11 DIIS + @RHF iter SAD: -175.71153458905334 -1.75712e+02 0.00000e+00 + @RHF iter 1: -174.37900656060762 1.33253e+00 1.23779e-02 DIIS/ADIIS + @RHF iter 2: -174.41628690566893 -3.72803e-02 2.97325e-03 DIIS/ADIIS + @RHF iter 3: -174.41816216339106 -1.87526e-03 8.87545e-04 DIIS/ADIIS + @RHF iter 4: -174.41840028845812 -2.38125e-04 3.13379e-04 DIIS/ADIIS + @RHF iter 5: -174.41843058703680 -3.02986e-05 4.88506e-05 DIIS + @RHF iter 6: -174.41843299451983 -2.40748e-06 1.28265e-05 DIIS + @RHF iter 7: -174.41843317666891 -1.82149e-07 2.26426e-06 DIIS + @RHF iter 8: -174.41843318167705 -5.00813e-09 6.05931e-07 DIIS + @RHF iter 9: -174.41843318184561 -1.68569e-10 1.59548e-07 DIIS + @RHF iter 10: -174.41843318185875 -1.31308e-11 2.92358e-08 DIIS + @RHF iter 11: -174.41843318185909 -3.41061e-13 4.22893e-09 DIIS + @RHF iter 12: -174.41843318185903 5.68434e-14 7.64159e-10 DIIS + @RHF iter 13: -174.41843318185897 5.68434e-14 9.05638e-11 DIIS + Energy and wave function converged. + ==> Post-Iterations <== - Orbital Energies (a.u.) - ----------------------- + Orbital Energies [Eh] + --------------------- Doubly Occupied: @@ -201,44 +233,43 @@ compare_values(ref_static_polar, get_variable("CC2 DIPOLE POLARIZABILITY @ INF Ap App DOCC [ 7, 2 ] - Energy converged. - - @RHF Final Energy: -174.41843319163937 + @RHF Final Energy: -174.41843318185897 => Energetics <= - Nuclear Repulsion Energy = 46.7803584860185637 - One-Electron Energy = -334.7576859756829890 - Two-Electron Energy = 113.5588942980250806 - Total Energy = -174.4184331916393660 + Nuclear Repulsion Energy = 46.7803586698948592 + One-Electron Energy = -334.7576863019971825 + Two-Electron Energy = 113.5588944502433577 + Total Energy = -174.4184331818589726 +Computation Completed -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix - Nuclear Dipole Moment: (a.u.) + Nuclear Dipole Moment: [e a0] X: 0.8911 Y: -1.1151 Z: 0.0000 - Electronic Dipole Moment: (a.u.) + Electronic Dipole Moment: [e a0] X: -1.0103 Y: 0.5113 Z: 0.0000 - Dipole Moment: (a.u.) + Dipole Moment: [e a0] X: -0.1192 Y: -0.6037 Z: 0.0000 Total: 0.6154 - Dipole Moment: (Debye) + Dipole Moment: [D] X: -0.3030 Y: -1.5346 Z: 0.0000 Total: 1.5642 -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:35 2018 +*** tstop() called on dhcp189-235.emerson.emory.edu at Thu Mar 3 12:36:39 2022 Module time: - user time = 0.68 seconds = 0.01 minutes - system time = 0.02 seconds = 0.00 minutes + user time = 0.57 seconds = 0.01 minutes + system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: - user time = 0.68 seconds = 0.01 minutes - system time = 0.02 seconds = 0.00 minutes + user time = 0.57 seconds = 0.01 minutes + system time = 0.08 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes MINTS: Wrapper to libmints. by Justin Turney @@ -253,19 +284,19 @@ Total time: Number of basis functions: 33 Number of irreps: 2 - Integral cutoff 0.00e+00 + Integral cutoff 1.00e-12 Number of functions per irrep: [ 24 9 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done - Computed 79663 non-zero two-electron integrals. + Computed 75607 non-zero two-electron integrals. Stored in file 33. -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:36 2018 +*** tstart() called on dhcp189-235.emerson.emory.edu +*** at Thu Mar 3 12:36:39 2022 Wfn Parameters: @@ -288,7 +319,7 @@ Total time: (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices + Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. @@ -338,34 +369,30 @@ Total time: Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.053 (MB) Total: 0.025 (MW) / 0.197 (MB) - Nuclear Rep. energy = 46.78035848601856 - SCF energy = -174.41843319163937 - One-electron energy = -334.75768597550905 - Two-electron energy = 113.55889429785128 - Reference energy = -174.41843319163920 + Nuclear Rep. energy = 46.78035866989486 + SCF energy = -174.41843318185897 + One-electron energy = -334.75768630230243 + Two-electron energy = 113.55889445054859 + Reference energy = -174.41843318185897 -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:36 2018 +*** tstop() called on dhcp189-235.emerson.emory.edu at Thu Mar 3 12:36:39 2022 Module time: - user time = 0.11 seconds = 0.00 minutes - system time = 0.04 seconds = 0.00 minutes + user time = 0.05 seconds = 0.00 minutes + system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.01 seconds = 0.02 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes - -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:36 2018 - + user time = 0.71 seconds = 0.01 minutes + system time = 0.20 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes ************************** * * * CCENERGY * * * ************************** - Nuclear Rep. energy (wfn) = 46.780358486018564 - SCF energy (wfn) = -174.418433191639366 - Reference energy (file100) = -174.418433191639195 + Nuclear Rep. energy (wfn) = 46.780358669894859 + SCF energy (wfn) = -174.418433181858973 + Reference energy (file100) = -174.418433181858973 Input parameters: ----------------- @@ -393,74 +420,61 @@ Total time: SCSN-MP2 = False SCS-CCSD = False -MP2 correlation energy -0.3566362484104744 +MP2 correlation energy -0.3566362480150173 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.356636248410474 0.000e+00 0.000000 0.000000 0.000000 0.109615 - 1 -0.356563800704931 1.814e-02 0.004275 0.011894 0.011894 0.109615 - 2 -0.357908445074345 4.538e-03 0.004855 0.013947 0.013947 0.110755 - 3 -0.358105639619603 2.649e-03 0.005471 0.016723 0.016723 0.111000 - 4 -0.358083336230055 1.020e-03 0.005718 0.018168 0.018168 0.111065 - 5 -0.358082694522487 4.248e-04 0.005833 0.018902 0.018902 0.111088 - 6 -0.358084027902268 6.450e-05 0.005837 0.018941 0.018941 0.111090 - 7 -0.358084024410248 1.720e-05 0.005838 0.018948 0.018948 0.111091 - 8 -0.358084006296878 4.378e-06 0.005838 0.018944 0.018944 0.111092 - 9 -0.358083999080151 1.096e-06 0.005838 0.018945 0.018945 0.111092 - 10 -0.358083997964270 2.215e-07 0.005838 0.018944 0.018944 0.111092 - 11 -0.358084000456632 5.827e-08 0.005838 0.018944 0.018944 0.111092 + 0 -0.356636248015017 0.000e+00 0.000000 0.000000 0.000000 0.109615 + 1 -0.356563800308746 1.814e-02 0.004275 0.011894 0.011894 0.109615 + 2 -0.357908444668713 4.538e-03 0.004855 0.013947 0.013947 0.110755 + 3 -0.358105639211516 2.649e-03 0.005471 0.016723 0.016723 0.111000 + 4 -0.358083335822223 1.020e-03 0.005718 0.018168 0.018168 0.111065 + 5 -0.358082694114641 4.248e-04 0.005833 0.018902 0.018902 0.111088 + 6 -0.358084027494398 6.450e-05 0.005837 0.018941 0.018941 0.111090 + 7 -0.358084024002378 1.720e-05 0.005838 0.018948 0.018948 0.111091 + 8 -0.358084005889009 4.378e-06 0.005838 0.018944 0.018944 0.111092 + 9 -0.358083998672280 1.096e-06 0.005838 0.018945 0.018945 0.111092 + 10 -0.358083997556402 2.215e-07 0.005838 0.018944 0.018944 0.111092 + 11 -0.358084000048763 5.827e-08 0.005838 0.018944 0.018944 0.111092 Iterations converged. Largest TIA Amplitudes: - 6 0 0.0155237583 + 6 0 0.0155237582 5 0 -0.0060930425 7 17 -0.0058282760 - 6 2 -0.0058186638 + 6 2 -0.0058186637 8 17 -0.0047941812 6 9 0.0047203698 - 3 1 0.0041618307 + 3 1 0.0041618308 7 18 0.0040716182 4 9 -0.0040084257 6 1 -0.0039274627 Largest TIjAb Amplitudes: - 8 8 17 17 -0.0309775827 - 6 6 2 2 -0.0284448774 - 8 8 18 18 -0.0206998062 + 8 8 17 17 -0.0309775826 + 6 6 2 2 -0.0284448773 + 8 8 18 18 -0.0206998063 7 7 18 18 -0.0200891520 - 7 8 17 17 -0.0186945255 - 8 7 17 17 -0.0186945255 - 6 6 0 0 -0.0184867584 - 7 8 18 18 0.0177215753 - 8 7 18 18 0.0177215753 - 4 4 6 6 -0.0167721245 + 7 8 17 17 -0.0186945254 + 8 7 17 17 -0.0186945254 + 6 6 0 0 -0.0184867582 + 7 8 18 18 0.0177215752 + 8 7 18 18 0.0177215752 + 4 4 6 6 -0.0167721244 - SCF energy (wfn) = -174.418433191639366 - Reference energy (file100) = -174.418433191639195 + SCF energy (wfn) = -174.418433181858973 + Reference energy (file100) = -174.418433181858973 - Opposite-spin MP2 correlation energy = -0.260477911109696 - Same-spin MP2 correlation energy = -0.096158337300778 - MP2 correlation energy = -0.356636248410474 - * MP2 total energy = -174.775069440049663 - CC2 correlation energy = -0.358084000456632 - * CC2 total energy = -174.776517192095838 - - -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:40 2018 -Module time: - user time = 0.41 seconds = 0.01 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 4 seconds = 0.07 minutes -Total time: - user time = 1.42 seconds = 0.02 minutes - system time = 0.22 seconds = 0.00 minutes - total time = 6 seconds = 0.10 minutes - -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:40 2018 + Opposite-spin MP2 correlation energy = -0.260477910771357 + Same-spin MP2 correlation energy = -0.096158337243660 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.356636248015017 + * MP2 total energy = -174.775069429873980 + CC2 correlation energy = -0.358084000048763 + * CC2 total energy = -174.776517181907735 ************************** @@ -470,31 +484,17 @@ Total time: ************************** -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:40 2018 -Module time: - user time = 0.03 seconds = 0.00 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 1.45 seconds = 0.02 minutes - system time = 0.25 seconds = 0.00 minutes - total time = 6 seconds = 0.10 minutes - -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:40 2018 - - ************************** * CCLAMBDA * ************************** - Nuclear Rep. energy (wfn) = 46.780358486018564 + Nuclear Rep. energy (wfn) = 46.780358669894859 Reference (wfn) = 0 - SCF energy (wfn) = -174.418433191639366 - Reference energy (CC_INFO) = -174.418433191639195 - CC2 energy (CC_INFO) = -0.358084000456632 - Total CC2 energy (CC_INFO) = -174.776517192095838 + SCF energy (wfn) = -174.418433181858973 + Reference energy (CC_INFO) = -174.418433181858973 + CC2 energy (CC_INFO) = -0.358084000048763 + Total CC2 energy (CC_INFO) = -174.776517181907735 Input parameters: ----------------- @@ -507,7 +507,7 @@ Total time: AO Basis = No ABCD = NEW Local CC = No - Paramaters for left-handed eigenvectors: + Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: @@ -520,59 +520,45 @@ Total time: ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- - 0 -0.358163771374666 0.000e+00 - 1 -0.358109760061956 5.948e-03 - 2 -0.357964647904130 8.374e-04 - 3 -0.357946760742561 5.893e-04 - 4 -0.357944455221283 2.526e-04 - 5 -0.357944756039315 8.987e-05 - 6 -0.357944319796704 1.995e-05 - 7 -0.357944217556679 3.708e-06 - 8 -0.357944210319279 8.806e-07 - 9 -0.357944215017866 2.164e-07 - 10 -0.357944215987243 7.381e-08 + 0 -0.358163770967709 0.000e+00 + 1 -0.358109759656413 5.948e-03 + 2 -0.357964647497729 8.374e-04 + 3 -0.357946760336208 5.893e-04 + 4 -0.357944454814947 2.526e-04 + 5 -0.357944755632988 8.987e-05 + 6 -0.357944319390390 1.995e-05 + 7 -0.357944217150366 3.708e-06 + 8 -0.357944209912968 8.806e-07 + 9 -0.357944214611555 2.164e-07 + 10 -0.357944215580931 7.381e-08 Largest LIA Amplitudes: - 6 0 0.0126078799 + 6 0 0.0126078798 5 0 -0.0052208612 7 17 -0.0051024714 - 6 9 0.0050287298 + 6 9 0.0050287297 4 2 -0.0044232986 - 4 9 -0.0042061555 - 8 17 -0.0041847803 + 4 9 -0.0042061554 + 8 17 -0.0041847802 6 2 -0.0040979146 3 1 0.0037476747 6 1 -0.0031129506 Largest LIjAb Amplitudes: - 8 8 17 17 -0.0309537191 - 6 6 2 2 -0.0282735636 - 8 8 18 18 -0.0206652693 - 7 7 18 18 -0.0200413461 - 7 8 17 17 -0.0186782376 - 8 7 17 17 -0.0186782376 - 6 6 0 0 -0.0182203119 - 7 8 18 18 0.0176903716 - 8 7 18 18 0.0176903716 - 4 4 6 6 -0.0167575206 + 8 8 17 17 -0.0309537190 + 6 6 2 2 -0.0282735635 + 8 8 18 18 -0.0206652694 + 7 7 18 18 -0.0200413460 + 7 8 17 17 -0.0186782375 + 8 7 17 17 -0.0186782375 + 6 6 0 0 -0.0182203117 + 7 8 18 18 0.0176903715 + 8 7 18 18 0.0176903715 + 4 4 6 6 -0.0167575205 Iterations converged. - Overlap = 0.92825717827 - -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:40 2018 -Module time: - user time = 0.12 seconds = 0.00 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 1.57 seconds = 0.03 minutes - system time = 0.28 seconds = 0.00 minutes - total time = 6 seconds = 0.10 minutes - -*** tstart() called on nrlogin1 -*** at Fri Jan 26 22:46:40 2018 - + Overlap = 0.92825717854 ************************** * * * ccresponse * @@ -608,58 +594,58 @@ Total time: Computing Mu_X-Perturbed Wave Function (0.000 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 3.677408979646 - 1 4.426377435930 1.991e-01 - 2 4.907315549014 9.844e-02 - 3 4.954086839631 2.716e-02 - 4 4.962096893099 1.668e-02 - 5 4.964422448876 3.058e-03 - 6 4.964369388518 1.310e-03 - 7 4.964292281918 1.899e-04 - 8 4.964311195792 6.011e-05 - 9 4.964309378017 9.685e-06 - 10 4.964310522727 2.468e-06 - 11 4.964310724892 3.677e-07 - 12 4.964310837754 1.084e-07 + 0 3.677408958645 + 1 4.426377410128 1.991e-01 + 2 4.907315518638 9.844e-02 + 3 4.954086808321 2.716e-02 + 4 4.962096861797 1.668e-02 + 5 4.964422417534 3.058e-03 + 6 4.964369357174 1.310e-03 + 7 4.964292250576 1.899e-04 + 8 4.964311164449 6.011e-05 + 9 4.964309346675 9.685e-06 + 10 4.964310491385 2.468e-06 + 11 4.964310693549 3.677e-07 + 12 4.964310806411 1.084e-07 ----------------------------------------- Converged Mu_X-Perturbed Wfn to 3.156e-08 Computing Mu_Y-Perturbed Wave Function (0.000 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 5.198806488739 - 1 6.461675147179 3.901e-01 - 2 7.825099695499 2.523e-01 - 3 8.027960079845 6.744e-02 - 4 8.081321411425 3.142e-02 - 5 8.085012088398 3.129e-03 - 6 8.085968645531 1.134e-03 - 7 8.085820669900 1.255e-04 - 8 8.085847375270 3.995e-05 - 9 8.085844619356 7.495e-06 - 10 8.085846317342 1.878e-06 - 11 8.085846306411 5.010e-07 - 12 8.085846370749 1.244e-07 + 0 5.198806458618 + 1 6.461675108134 3.901e-01 + 2 7.825099647704 2.523e-01 + 3 8.027960029677 6.744e-02 + 4 8.081321361041 3.142e-02 + 5 8.085012037879 3.129e-03 + 6 8.085968594988 1.134e-03 + 7 8.085820619358 1.255e-04 + 8 8.085847324727 3.995e-05 + 9 8.085844568812 7.495e-06 + 10 8.085846266798 1.878e-06 + 11 8.085846255868 5.010e-07 + 12 8.085846320205 1.244e-07 ----------------------------------------- Converged Mu_Y-Perturbed Wfn to 3.650e-08 Computing Mu_Z-Perturbed Wave Function (0.000 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 2.479889940783 - 1 2.892986901051 1.719e-01 - 2 3.179551235264 1.097e-01 - 3 3.227327083456 5.000e-02 - 4 3.254438426142 2.873e-02 - 5 3.255064288516 4.754e-03 - 6 3.256671395840 2.117e-03 - 7 3.256666800145 2.505e-04 - 8 3.256680240263 7.992e-05 - 9 3.256683732302 1.616e-05 - 10 3.256684382646 6.243e-06 - 11 3.256685049708 1.406e-06 - 12 3.256685458450 3.646e-07 - 13 3.256685582609 1.195e-07 + 0 2.479889941718 + 1 2.892986902732 1.719e-01 + 2 3.179551238878 1.097e-01 + 3 3.227327087990 5.000e-02 + 4 3.254438431299 2.873e-02 + 5 3.255064293675 4.754e-03 + 6 3.256671401016 2.117e-03 + 7 3.256666805321 2.505e-04 + 8 3.256680245439 7.992e-05 + 9 3.256683737478 1.616e-05 + 10 3.256684387821 6.243e-06 + 11 3.256685054883 1.406e-06 + 12 3.256685463626 3.646e-07 + 13 3.256685587784 1.195e-07 ----------------------------------------- Converged Mu_Z-Perturbed Wfn to 3.126e-08 @@ -672,21 +658,19 @@ Total time: 0 1 2 - 0 4.827201918774967 -1.312098238117489 0.000000000000000 - 1 -1.312098238117489 7.705535217891512 0.000000000000000 - 2 0.000000000000000 0.000000000000000 3.190144053260425 + 0 4.827201889090836 -1.312098227560841 0.000000000000000 + 1 -1.312098227560841 7.705535172467799 0.000000000000000 + 2 0.000000000000000 0.000000000000000 3.190144058362017 - alpha_(0.000) = 5.240960396642 a.u. + alpha_(0.000) = 5.240960373307 a.u. + Nuclear Repulsion Energy..............................................................PASSED + SCF Energy............................................................................PASSED + CC2 Energy............................................................................PASSED + Left-Right CC2 Overlap................................................................PASSED + CC2 polarizability tensor @ Inf nm...................................................PASSED + CC2 polarizability @ Inf nm...........................................................PASSED -*** tstop() called on nrlogin1 at Fri Jan 26 22:46:42 2018 -Module time: - user time = 0.49 seconds = 0.01 minutes - system time = 0.21 seconds = 0.00 minutes - total time = 2 seconds = 0.03 minutes -Total time: - user time = 2.06 seconds = 0.03 minutes - system time = 0.49 seconds = 0.01 minutes - total time = 8 seconds = 0.13 minutes - CC2 polarizability @ Inf nm.......................................PASSED + Psi4 stopped on: Thursday, 03 March 2022 12:36PM + Psi4 wall time for execution: 0:00:02.64 *** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/cc39/CMakeLists.txt b/tests/cc39/CMakeLists.txt index 3b3135e788c..130395fd53b 100644 --- a/tests/cc39/CMakeLists.txt +++ b/tests/cc39/CMakeLists.txt @@ -1,3 +1,3 @@ include(TestingMacros) -add_regression_test(cc39 "psi;cc;autotest") +add_regression_test(cc39 "psi;cc") diff --git a/tests/cc39/input.dat b/tests/cc39/input.dat index c16c0f1e6a7..17522b93793 100644 --- a/tests/cc39/input.dat +++ b/tests/cc39/input.dat @@ -12,10 +12,30 @@ set { omega [0.05, 0.1, au] } -properties('cc2',properties=['polarizability']) +wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1] + +refnre = 46.7803584860185637 # TEST +refscf = -174.4184331916397923 # TEST +refcc2 = -174.776517192101466 # TEST +refoverlap = 0.92825717826 # TEST +ref911polar = 5.289283300369 # TEST +ref911tensor = psi4.core.Matrix.from_list( # TEST + [[4.840179439145175, -1.335693262615588, 0], # TEST + [-1.335693262615588, 7.807744717693605, 0], # TEST + [0, 0, 3.219925744267478]]) # TEST +ref456polar = 5.456588276958 # TEST +ref456tensor = psi4.core.Matrix.from_list( # TEST + [[4.881284211069687, -1.414615639247135, 0], # TEST + [-1.414615639247135, 8.148801293672877, 0], # TEST + [0, 0, 3.339679326132262]]) # TEST + +compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST +compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST +compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST +compare_values(refoverlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST +compare_values(ref911tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 911NM"), 5, "Dipole Polarizability Tensor (911nm)") # TEST +compare_values(ref911polar, variable("CC2 DIPOLE POLARIZABILITY @ 911NM"), 5, "Dipole Polarizability (911nm)") # TEST +compare_values(ref456tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 456NM"), 5, "Dipole Polarizability Tensor (456nm)") # TEST +compare_values(ref456polar, variable("CC2 DIPOLE POLARIZABILITY @ 456NM"), 5, "Dipole Polarizability (456nm)") # TEST -refpol_911 = 5.289283300369 #TEST -refpol_456 = 5.456588276958 #TEST -compare_values(refpol_911, variable("CC2 DIPOLE POLARIZABILITY @ 911NM"), 3, "CC2 polarizability @ 911nm") #TEST -compare_values(refpol_456, variable("CC2 DIPOLE POLARIZABILITY @ 456NM"), 3, "CC2 polarizability @ 456nm") #TEST diff --git a/tests/cc39/output.ref b/tests/cc39/output.ref index 752f2f9fa97..899ba3e62bb 100644 --- a/tests/cc39/output.ref +++ b/tests/cc39/output.ref @@ -1,27 +1,40 @@ ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.1rc3.dev5 + Psi4 undefined - Git: Rev {master} 3fbd859 + Git: Rev {master} 2654f98 dirty - R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, - A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, - R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, - H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, - P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, - F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, - J. Chem. Theory Comput. in press (2017). - (doi: 10.1021/acs.jctc.7b00174) + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, and A. Jiang + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- - Psi4 started on: Monday, 15 May 2017 03:34PM + Psi4 started on: Thursday, 03 March 2022 12:37PM - Process ID: 12805 - PSIDATADIR: /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4 + Process ID: 11943 + Host: dhcp189-235.emerson.emory.edu + PSIDATADIR: /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4 Memory: 500.0 MiB Threads: 1 @@ -42,25 +55,52 @@ set { omega [0.05, 0.1, au] } -property('cc2',properties=['polarizability']) +wfn = properties('cc2',properties=['polarizability'], return_wfn=True)[1] + +refnre = 46.7803584860185637 # TEST +refscf = -174.4184331916397923 # TEST +refcc2 = -174.776517192101466 # TEST +refoverlap = 0.92825717826 # TEST +ref911polar = 5.289283300369 # TEST +ref911tensor = psi4.core.Matrix.from_list( # TEST + [[4.840179439145175, -1.335693262615588, 0], # TEST + [-1.335693262615588, 7.807744717693605, 0], # TEST + [0, 0, 3.219925744267478]]) # TEST +ref456polar = 5.456588276958 # TEST +ref456tensor = psi4.core.Matrix.from_list( # TEST + [[4.881284211069687, -1.414615639247135, 0], # TEST + [-1.414615639247135, 8.148801293672877, 0], # TEST + [0, 0, 3.339679326132262]]) # TEST + +compare_values(refnre, hof.nuclear_repulsion_energy(), 6, "Nuclear Repulsion Energy") # TEST +compare_values(refscf, wfn.variable("SCF TOTAL ENERGY"), 6, "SCF Energy") # TEST +compare_values(refcc2, wfn.variable("CC2 TOTAL ENERGY"), 6, "CC2 Energy") # TEST +compare_values(refoverlap, wfn.variable("LEFT-RIGHT CC2 EIGENVECTOR OVERLAP"), 5, "Left-Right CC2 Overlap") # TEST +compare_values(ref911tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 911NM"), 5, "Dipole Polarizability Tensor (911nm)") # TEST +compare_values(ref911polar, variable("CC2 DIPOLE POLARIZABILITY @ 911NM"), 5, "Dipole Polarizability (911nm)") # TEST +compare_values(ref456tensor, wfn.variable("CC2 DIPOLE POLARIZABILITY TENSOR @ 456NM"), 5, "Dipole Polarizability Tensor (456nm)") # TEST +compare_values(ref456polar, variable("CC2 DIPOLE POLARIZABILITY @ 456NM"), 5, "Dipole Polarizability (456nm)") # TEST + + -------------------------------------------------------------------------- -*** tstart() called on psinet -*** at Mon May 15 15:34:38 2017 +*** tstart() called on dhcp189-235.emerson.emory.edu +*** at Thu Mar 3 12:37:37 2022 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS - atoms 1 entry O line 190 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz.gbs - atoms 2 entry H line 20 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz.gbs - atoms 3 entry F line 220 file /home/psilocaluser/gits/hrw-direct/objdir4/stage/usr/local/psi4/share/psi4/basis/cc-pvdz.gbs + atoms 1 entry O line 198 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs + atoms 2 entry H line 22 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs + atoms 3 entry F line 228 file /Users/jonathonmisiewicz/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF - by Justin Turney, Rob Parrish, and Andy Simmonett + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- @@ -74,15 +114,15 @@ property('cc2',properties=['polarizability']) Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- - O 0.498765585882 -0.087994685081 0.000000000000 15.994914619560 - H 0.498765585882 -1.057994685081 0.000000000000 1.007825032070 - F -0.446373376960 0.130207837633 0.000000000000 18.998403224000 + O 0.498765585120 -0.087994684855 0.000000000000 15.994914619570 + H 0.498765585120 -1.057994684855 0.000000000000 1.007825032230 + F -0.446373377722 0.130207837859 0.000000000000 18.998403162730 Running in cs symmetry. Rotational constants: A = 20.68749 B = 1.92124 C = 1.75798 [cm^-1] - Rotational constants: A = 620195.30933 B = 57597.44674 C = 52702.93313 [MHz] - Nuclear repulsion = 46.780358486018564 + Rotational constants: A = 620195.31397 B = 57597.44726 C = 52702.93360 [MHz] + Nuclear repulsion = 46.780358669894859 Charge = 0 Multiplicity = 1 @@ -99,29 +139,18 @@ property('cc2',properties=['polarizability']) Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 - Integral threshold = 0.00e+00 + Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: CC-PVDZ Blend: CC-PVDZ Number of shells: 15 - Number of basis function: 33 + Number of basis functions: 33 Number of Cartesian functions: 35 Spherical Harmonics?: true Max angular momentum: 2 - ==> Pre-Iterations <== - - ------------------------------------------------------- - Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc - ------------------------------------------------------- - A' 24 24 0 0 0 0 - A" 9 9 0 0 0 0 - ------------------------------------------------------- - Total 33 33 9 9 9 0 - ------------------------------------------------------- - ==> Integral Setup <== Using in-core PK algorithm. @@ -139,44 +168,59 @@ property('cc2',properties=['polarizability']) Using 315282 doubles for integral storage. We computed 7260 shell quartets total. Whereas there are 7260 unique shell quartets. + ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No - Memory (MB): 375 + Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 - Minimum eigenvalue in the overlap matrix is 1.1480370680E-02. - Using Symmetric Orthogonalization. - SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. + Minimum eigenvalue in the overlap matrix is 1.1480370552E-02. + Reciprocal condition number of the overlap matrix is 3.1300369787E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A' 24 24 + A" 9 9 + ------------------------- + Total 33 33 + ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| - @RHF iter 0: -176.20369536169272 -1.76204e+02 1.37970e-01 - @RHF iter 1: -174.36330327122280 1.84039e+00 1.36048e-02 - @RHF iter 2: -174.41411260527556 -5.08093e-02 3.62100e-03 DIIS - @RHF iter 3: -174.41767574161369 -3.56314e-03 1.21364e-03 DIIS - @RHF iter 4: -174.41831654931914 -6.40808e-04 4.56902e-04 DIIS - @RHF iter 5: -174.41842265007656 -1.06101e-04 9.40604e-05 DIIS - @RHF iter 6: -174.41843266859055 -1.00185e-05 2.11829e-05 DIIS - @RHF iter 7: -174.41843317553398 -5.06943e-07 4.36037e-06 DIIS - @RHF iter 8: -174.41843319125059 -1.57166e-08 9.91439e-07 DIIS - @RHF iter 9: -174.41843319160660 -3.56010e-10 2.89429e-07 DIIS - @RHF iter 10: -174.41843319163871 -3.21165e-11 4.61659e-08 DIIS - @RHF iter 11: -174.41843319163991 -1.19371e-12 7.60876e-09 DIIS - @RHF iter 12: -174.41843319163985 5.68434e-14 1.40384e-09 DIIS - @RHF iter 13: -174.41843319163956 2.84217e-13 1.68192e-10 DIIS - @RHF iter 14: -174.41843319163979 -2.27374e-13 2.87415e-11 DIIS + @RHF iter SAD: -175.71153458905334 -1.75712e+02 0.00000e+00 + @RHF iter 1: -174.37900656060762 1.33253e+00 1.23779e-02 ADIIS/DIIS + @RHF iter 2: -174.41628690566893 -3.72803e-02 2.97325e-03 ADIIS/DIIS + @RHF iter 3: -174.41816216339106 -1.87526e-03 8.87545e-04 ADIIS/DIIS + @RHF iter 4: -174.41840028845812 -2.38125e-04 3.13379e-04 ADIIS/DIIS + @RHF iter 5: -174.41843058703680 -3.02986e-05 4.88506e-05 DIIS + @RHF iter 6: -174.41843299451983 -2.40748e-06 1.28265e-05 DIIS + @RHF iter 7: -174.41843317666891 -1.82149e-07 2.26426e-06 DIIS + @RHF iter 8: -174.41843318167705 -5.00813e-09 6.05931e-07 DIIS + @RHF iter 9: -174.41843318184561 -1.68569e-10 1.59548e-07 DIIS + @RHF iter 10: -174.41843318185875 -1.31308e-11 2.92358e-08 DIIS + @RHF iter 11: -174.41843318185909 -3.41061e-13 4.22893e-09 DIIS + @RHF iter 12: -174.41843318185903 5.68434e-14 7.64159e-10 DIIS + @RHF iter 13: -174.41843318185897 5.68434e-14 9.05638e-11 DIIS + Energy and wave function converged. + ==> Post-Iterations <== - Orbital Energies (a.u.) - ----------------------- + Orbital Energies [Eh] + --------------------- Doubly Occupied: @@ -199,48 +243,43 @@ property('cc2',properties=['polarizability']) Ap App DOCC [ 7, 2 ] - Energy converged. - - @RHF Final Energy: -174.41843319163979 + @RHF Final Energy: -174.41843318185897 => Energetics <= - Nuclear Repulsion Energy = 46.7803584860185637 - One-Electron Energy = -334.7576859773432716 - Two-Electron Energy = 113.5588942996849227 - DFT Exchange-Correlation Energy = 0.0000000000000000 - Empirical Dispersion Energy = 0.0000000000000000 - PCM Polarization Energy = 0.0000000000000000 - EFP Energy = 0.0000000000000000 - Total Energy = -174.4184331916397923 + Nuclear Repulsion Energy = 46.7803586698948592 + One-Electron Energy = -334.7576863019971825 + Two-Electron Energy = 113.5588944502433577 + Total Energy = -174.4184331818589726 +Computation Completed -Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix - Nuclear Dipole Moment: (a.u.) + Nuclear Dipole Moment: [e a0] X: 0.8911 Y: -1.1151 Z: 0.0000 - Electronic Dipole Moment: (a.u.) + Electronic Dipole Moment: [e a0] X: -1.0103 Y: 0.5113 Z: 0.0000 - Dipole Moment: (a.u.) + Dipole Moment: [e a0] X: -0.1192 Y: -0.6037 Z: 0.0000 Total: 0.6154 - Dipole Moment: (Debye) + Dipole Moment: [D] X: -0.3030 Y: -1.5346 Z: 0.0000 Total: 1.5642 -*** tstop() called on psinet at Mon May 15 15:34:39 2017 +*** tstop() called on dhcp189-235.emerson.emory.edu at Thu Mar 3 12:37:38 2022 Module time: - user time = 0.53 seconds = 0.01 minutes - system time = 0.03 seconds = 0.00 minutes + user time = 0.59 seconds = 0.01 minutes + system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: - user time = 0.53 seconds = 0.01 minutes - system time = 0.03 seconds = 0.00 minutes + user time = 0.59 seconds = 0.01 minutes + system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes MINTS: Wrapper to libmints. by Justin Turney @@ -255,19 +294,19 @@ Total time: Number of basis functions: 33 Number of irreps: 2 - Integral cutoff 0.00e+00 + Integral cutoff 1.00e-12 Number of functions per irrep: [ 24 9 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done - Computed 79788 non-zero two-electron integrals. + Computed 75607 non-zero two-electron integrals. Stored in file 33. -*** tstart() called on psinet -*** at Mon May 15 15:34:39 2017 +*** tstart() called on dhcp189-235.emerson.emory.edu +*** at Thu Mar 3 12:37:38 2022 Wfn Parameters: @@ -290,7 +329,7 @@ Total time: (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 - Transforming the one-electron integrals and constructing Fock matrices + Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. @@ -340,34 +379,30 @@ Total time: Size of irrep 1 of tijab amplitudes: 0.007 (MW) / 0.053 (MB) Total: 0.025 (MW) / 0.197 (MB) - Nuclear Rep. energy = 46.78035848601856 - SCF energy = -174.41843319163979 - One-electron energy = -334.75768597477611 - Two-electron energy = 113.55889429711775 - Reference energy = -174.41843319163979 + Nuclear Rep. energy = 46.78035866989486 + SCF energy = -174.41843318185897 + One-electron energy = -334.75768630230243 + Two-electron energy = 113.55889445054859 + Reference energy = -174.41843318185897 -*** tstop() called on psinet at Mon May 15 15:34:39 2017 +*** tstop() called on dhcp189-235.emerson.emory.edu at Thu Mar 3 12:37:38 2022 Module time: user time = 0.04 seconds = 0.00 minutes - system time = 0.05 seconds = 0.00 minutes + system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 0.68 seconds = 0.01 minutes - system time = 0.09 seconds = 0.00 minutes + user time = 0.72 seconds = 0.01 minutes + system time = 0.19 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes - -*** tstart() called on psinet -*** at Mon May 15 15:34:39 2017 - ************************** * * * CCENERGY * * * ************************** - Nuclear Rep. energy (wfn) = 46.780358486018564 - SCF energy (wfn) = -174.418433191639792 - Reference energy (file100) = -174.418433191639792 + Nuclear Rep. energy (wfn) = 46.780358669894859 + SCF energy (wfn) = -174.418433181858973 + Reference energy (file100) = -174.418433181858973 Input parameters: ----------------- @@ -395,74 +430,61 @@ Total time: SCSN-MP2 = False SCS-CCSD = False -MP2 correlation energy -0.3566362484103588 +MP2 correlation energy -0.3566362480150173 Solving CC Amplitude Equations ------------------------------ Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.356636248410359 0.000e+00 0.000000 0.000000 0.000000 0.109615 - 1 -0.356563800706680 1.814e-02 0.004275 0.011894 0.011894 0.109615 - 2 -0.357908445078585 4.538e-03 0.004855 0.013947 0.013947 0.110755 - 3 -0.358105639625116 2.649e-03 0.005471 0.016723 0.016723 0.111000 - 4 -0.358083336235102 1.020e-03 0.005718 0.018168 0.018168 0.111065 - 5 -0.358082694527539 4.248e-04 0.005833 0.018902 0.018902 0.111088 - 6 -0.358084027907307 6.450e-05 0.005837 0.018941 0.018941 0.111090 - 7 -0.358084024415283 1.720e-05 0.005838 0.018948 0.018948 0.111091 - 8 -0.358084006301911 4.378e-06 0.005838 0.018944 0.018944 0.111092 - 9 -0.358083999085183 1.096e-06 0.005838 0.018945 0.018945 0.111092 - 10 -0.358083997969303 2.215e-07 0.005838 0.018944 0.018944 0.111092 - 11 -0.358084000461666 5.827e-08 0.005838 0.018944 0.018944 0.111092 + 0 -0.356636248015017 0.000e+00 0.000000 0.000000 0.000000 0.109615 + 1 -0.356563800308746 1.814e-02 0.004275 0.011894 0.011894 0.109615 + 2 -0.357908444668713 4.538e-03 0.004855 0.013947 0.013947 0.110755 + 3 -0.358105639211516 2.649e-03 0.005471 0.016723 0.016723 0.111000 + 4 -0.358083335822223 1.020e-03 0.005718 0.018168 0.018168 0.111065 + 5 -0.358082694114641 4.248e-04 0.005833 0.018902 0.018902 0.111088 + 6 -0.358084027494398 6.450e-05 0.005837 0.018941 0.018941 0.111090 + 7 -0.358084024002378 1.720e-05 0.005838 0.018948 0.018948 0.111091 + 8 -0.358084005889009 4.378e-06 0.005838 0.018944 0.018944 0.111092 + 9 -0.358083998672280 1.096e-06 0.005838 0.018945 0.018945 0.111092 + 10 -0.358083997556402 2.215e-07 0.005838 0.018944 0.018944 0.111092 + 11 -0.358084000048763 5.827e-08 0.005838 0.018944 0.018944 0.111092 Iterations converged. Largest TIA Amplitudes: - 6 0 0.0155237585 - 5 0 -0.0060930423 + 6 0 0.0155237582 + 5 0 -0.0060930425 7 17 -0.0058282760 - 6 2 -0.0058186639 + 6 2 -0.0058186637 8 17 -0.0047941812 6 9 0.0047203698 - 3 1 0.0041618307 + 3 1 0.0041618308 7 18 0.0040716182 4 9 -0.0040084257 6 1 -0.0039274627 Largest TIjAb Amplitudes: - 8 8 17 17 -0.0309775827 - 6 6 2 2 -0.0284448774 - 8 8 18 18 -0.0206998062 + 8 8 17 17 -0.0309775826 + 6 6 2 2 -0.0284448773 + 8 8 18 18 -0.0206998063 7 7 18 18 -0.0200891520 - 7 8 17 17 -0.0186945255 - 8 7 17 17 -0.0186945255 - 6 6 0 0 -0.0184867584 - 7 8 18 18 0.0177215753 - 8 7 18 18 0.0177215753 - 4 4 6 6 -0.0167721245 - - SCF energy (wfn) = -174.418433191639792 - Reference energy (file100) = -174.418433191639792 + 7 8 17 17 -0.0186945254 + 8 7 17 17 -0.0186945254 + 6 6 0 0 -0.0184867582 + 7 8 18 18 0.0177215752 + 8 7 18 18 0.0177215752 + 4 4 6 6 -0.0167721244 - Opposite-spin MP2 correlation energy = -0.260477911109896 - Same-spin MP2 correlation energy = -0.096158337300463 - MP2 correlation energy = -0.356636248410359 - * MP2 total energy = -174.775069440050146 - CC2 correlation energy = -0.358084000461666 - * CC2 total energy = -174.776517192101466 - - -*** tstop() called on psinet at Mon May 15 15:34:39 2017 -Module time: - user time = 0.16 seconds = 0.00 minutes - system time = 0.24 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 0.84 seconds = 0.01 minutes - system time = 0.33 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes + SCF energy (wfn) = -174.418433181858973 + Reference energy (file100) = -174.418433181858973 -*** tstart() called on psinet -*** at Mon May 15 15:34:39 2017 + Opposite-spin MP2 correlation energy = -0.260477910771357 + Same-spin MP2 correlation energy = -0.096158337243660 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.356636248015017 + * MP2 total energy = -174.775069429873980 + CC2 correlation energy = -0.358084000048763 + * CC2 total energy = -174.776517181907735 ************************** @@ -472,31 +494,17 @@ Total time: ************************** -*** tstop() called on psinet at Mon May 15 15:34:39 2017 -Module time: - user time = 0.02 seconds = 0.00 minutes - system time = 0.03 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 0.86 seconds = 0.01 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes - -*** tstart() called on psinet -*** at Mon May 15 15:34:39 2017 - - ************************** * CCLAMBDA * ************************** - Nuclear Rep. energy (wfn) = 46.780358486018564 + Nuclear Rep. energy (wfn) = 46.780358669894859 Reference (wfn) = 0 - SCF energy (wfn) = -174.418433191639792 - Reference energy (CC_INFO) = -174.418433191639792 - CC2 energy (CC_INFO) = -0.358084000461666 - Total CC2 energy (CC_INFO) = -174.776517192101466 + SCF energy (wfn) = -174.418433181858973 + Reference energy (CC_INFO) = -174.418433181858973 + CC2 energy (CC_INFO) = -0.358084000048763 + Total CC2 energy (CC_INFO) = -174.776517181907735 Input parameters: ----------------- @@ -509,7 +517,7 @@ Total time: AO Basis = No ABCD = NEW Local CC = No - Paramaters for left-handed eigenvectors: + Parameters for left-handed eigenvectors: Irr Root Ground-State? EOM energy R0 1 0 0 Yes 0.0000000000 1.0000000000 Labels for eigenvector 1: @@ -522,59 +530,45 @@ Total time: ------------------------ Iter PseudoEnergy or Norm RMS ---- --------------------- -------- - 0 -0.358163771377472 0.000e+00 - 1 -0.358109760063809 5.948e-03 - 2 -0.357964647905798 8.374e-04 - 3 -0.357946760744216 5.893e-04 - 4 -0.357944455222972 2.526e-04 - 5 -0.357944756041010 8.987e-05 - 6 -0.357944319798398 1.995e-05 - 7 -0.357944217558373 3.708e-06 - 8 -0.357944210320974 8.806e-07 - 9 -0.357944215019559 2.164e-07 - 10 -0.357944215988938 7.381e-08 + 0 -0.358163770967709 0.000e+00 + 1 -0.358109759656413 5.948e-03 + 2 -0.357964647497729 8.374e-04 + 3 -0.357946760336208 5.893e-04 + 4 -0.357944454814947 2.526e-04 + 5 -0.357944755632988 8.987e-05 + 6 -0.357944319390390 1.995e-05 + 7 -0.357944217150366 3.708e-06 + 8 -0.357944209912968 8.806e-07 + 9 -0.357944214611555 2.164e-07 + 10 -0.357944215580931 7.381e-08 Largest LIA Amplitudes: - 6 0 0.0126078801 - 5 0 -0.0052208610 + 6 0 0.0126078798 + 5 0 -0.0052208612 7 17 -0.0051024714 6 9 0.0050287297 4 2 -0.0044232986 - 4 9 -0.0042061555 - 8 17 -0.0041847803 - 6 2 -0.0040979147 + 4 9 -0.0042061554 + 8 17 -0.0041847802 + 6 2 -0.0040979146 3 1 0.0037476747 6 1 -0.0031129506 Largest LIjAb Amplitudes: - 8 8 17 17 -0.0309537191 - 6 6 2 2 -0.0282735636 - 8 8 18 18 -0.0206652693 - 7 7 18 18 -0.0200413461 - 7 8 17 17 -0.0186782376 - 8 7 17 17 -0.0186782376 - 6 6 0 0 -0.0182203119 - 7 8 18 18 0.0176903716 - 8 7 18 18 0.0176903716 - 4 4 6 6 -0.0167575206 + 8 8 17 17 -0.0309537190 + 6 6 2 2 -0.0282735635 + 8 8 18 18 -0.0206652694 + 7 7 18 18 -0.0200413460 + 7 8 17 17 -0.0186782375 + 8 7 17 17 -0.0186782375 + 6 6 0 0 -0.0182203117 + 7 8 18 18 0.0176903715 + 8 7 18 18 0.0176903715 + 4 4 6 6 -0.0167575205 Iterations converged. - Overlap = 0.92825717826 - -*** tstop() called on psinet at Mon May 15 15:34:39 2017 -Module time: - user time = 0.05 seconds = 0.00 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 0.91 seconds = 0.02 minutes - system time = 0.40 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes - -*** tstart() called on psinet -*** at Mon May 15 15:34:39 2017 - + Overlap = 0.92825717854 ************************** * * * ccresponse * @@ -608,1435 +602,263 @@ Total time: Local CC = No - DPD File2: Mu_X_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_X_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.003721802293178 -0.013244293832521 -0.001100708481492 -0.008031693231280 0.001799501963323 0.016512435293815 0.051884377622059 0.001896846703976 -0.005975928128992 - 1 ( 1) 0.002912301756492 -0.009548561769122 0.007433231788721 -0.014292183751465 0.055209552197991 0.022694231978072 0.022217287688950 -0.010803403368067 -0.016316650584675 - 2 ( 2) -0.016134513606050 -0.087708971546775 0.024459095891877 -0.021708314576859 0.123764336298618 0.080006011502480 0.173761249241185 0.016186120889882 -0.046400403844329 - 3 ( 3) 0.065069547213448 -0.115478614413821 -0.044950970537346 -0.084429224971521 -0.363624263596658 0.018719058808100 0.102999598593838 -0.037678567011537 0.038303001614889 - 4 ( 4) -0.124147662993083 0.341742973918467 0.015909645574462 0.040345589374430 -0.157578680214342 -0.192236552851542 0.057798860369591 -0.029694408603810 -0.027278269511767 - 5 ( 5) 0.169452528831124 0.606720656739017 -0.174291870857264 -0.133426266273958 -0.253026634449751 -0.139079150438501 -0.177119612867532 -0.075270369345637 -0.062031587216539 - 6 ( 6) -0.120742284328361 0.109155424342402 0.124091981763982 -0.180976706460724 -0.057549185270178 0.223133142806923 -0.087528585780148 -0.316890166593681 0.378970493592980 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.001997628334915 0.000393870906257 0.002379305038660 -0.015078577792283 -0.020033463162663 0.014681434877342 -0.000496740554600 0.017623115243539 - 1 ( 1) 0.002259654116295 -0.002618451286955 0.000957392062270 -0.008563230009776 -0.006140820575756 0.002261025023221 -0.002172324562285 0.036378993385644 - 2 ( 2) -0.001744208924267 0.015856913158667 0.027482342417373 -0.032621553680617 -0.034017140192059 0.018339659467461 -0.004362303233743 0.040557545986366 - 3 ( 3) -0.020619371658428 0.024811815920776 -0.018483096922353 0.014476466955064 0.033863507017999 -0.021051846548170 0.000980665557899 0.039392843027975 - 4 ( 4) 0.037609424986337 -0.031548241821254 -0.062802799257055 0.046047876662081 -0.042238313692762 0.006983397605215 0.118714819265376 0.037742734204062 - 5 ( 5) -0.012572248239472 -0.001663105790752 -0.020847298444195 -0.057563912193126 -0.021295984733497 0.036412057666937 -0.054148381922339 0.108274587343684 - 6 ( 6) 0.104422757051684 -0.054992785335537 -0.341653817457867 0.047907716927079 -0.083084188208095 0.013380481444781 0.091834291216649 0.016134440576508 - - File 101 DPD File2: Mu_X_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.009766061655504 0.116742689046711 0.090213327340959 0.042599617723624 -0.065456323249747 0.051573490495799 0.142004848002103 - 1 ( 8) 0.172606455527531 0.022753261120871 0.023724731424223 -0.597598706038190 0.014804479192003 -0.069452966691155 -0.076236943817143 - - DPD File2: Mu_XBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 2 - - File 101 DPD File2: Mu_XBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 0) 0.843220797880189 -0.000305364539462 0.018619680575869 -0.019120199548917 -0.027869949302820 -0.026981189823091 -0.011491953624437 - 1 ( 1) -0.000317407670681 -0.942051138705042 -0.024272509323800 -0.005353381485088 0.006227697180203 0.040915232418005 0.019551383971812 - 2 ( 2) 0.018560493486276 -0.024147766009517 0.137407133988017 0.553463673689361 0.231143118419048 -0.045674054396055 -0.011551778778571 - 3 ( 3) -0.019199116818478 -0.005437064902451 0.553243346874910 0.035124539314169 0.500910168670441 1.049633408770368 0.106496754225184 - 4 ( 4) -0.027955970239506 0.006019809773277 0.231602240484068 0.502469949598791 0.210687098142306 0.044516282117281 0.784527986465677 - 5 ( 5) -0.026931217487186 0.040822415528616 -0.044585493721530 1.051258117569513 0.044752432760081 -0.314673372343494 -0.519397727847062 - 6 ( 6) -0.011419489826803 0.019551227471611 -0.011157209597067 0.105588420071306 0.784986602430315 -0.519597115548437 -0.345765712115679 - - File 101 DPD File2: Mu_XBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 7) 0.210975111197574 -0.875030661352609 - 1 ( 8) -0.874405017239991 -0.346375704597644 - - DPD File2: Mu_XBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 17 - Irrep: 1 row = 7 col = 7 - - File 101 DPD File2: Mu_XBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.904724981306219 -0.481390607100087 0.057910640187789 0.177089196398032 -0.349445137800283 0.028374950226462 -0.358001038224690 0.050511155182023 -0.063506314226010 - 1 ( 1) -0.483251697709530 -1.078493879861944 -0.386760079891684 -0.092187190271798 -0.952747240808664 -0.180412610657348 0.486444556120283 0.526829302326087 -0.031667361421511 - 2 ( 2) 0.059839309680754 -0.384421747175760 -0.670657236753946 0.179061943177027 0.417571205985129 -0.211856065047359 -0.359876723754045 -0.030548655311010 -0.164515290928042 - 3 ( 3) 0.174884955284654 -0.092757567596575 0.180459328664750 -1.193059715168769 0.503221778837996 0.251829368096699 -0.596811124566072 -0.089989823239174 -0.023988775088667 - 4 ( 4) -0.347964079641880 -0.953302435449807 0.418176649153773 0.503624071861786 0.182507649235030 -0.463451148864556 -0.543505045492284 0.228576601990610 0.457713852130928 - 5 ( 5) 0.031247401307723 -0.181277282637232 -0.211425143072670 0.251569806008054 -0.463157868399567 0.156629148522143 -0.003988042729157 0.564554952832546 -0.635175790238020 - 6 ( 6) -0.358353266337714 0.487292208559744 -0.359527935057032 -0.597333300996960 -0.542535699854247 -0.003695001420509 0.794183415416962 -0.068455833331021 0.230040386435204 - 7 ( 7) 0.046166118869160 0.528965315412514 -0.028765736562848 -0.089259695189208 0.228833186074759 0.564425541371936 -0.068673355651639 -0.831252340065220 -0.312557714890326 - 8 ( 8) -0.057567872719437 -0.033050312425280 -0.166330129515068 -0.024619126450379 0.457655629484952 -0.636255158591297 0.229997622152165 -0.311969024162406 -0.470811645017237 - 9 ( 9) 0.036959672986222 0.291210220574281 -0.021564368820176 0.054492752903677 0.108344921562027 0.181760251795084 0.199422129329639 0.132827658328890 -0.011475642157371 - 10 ( 10) -0.082198429132171 -0.353724259727646 0.114267360394680 -0.045819010664527 -0.189073169759431 -0.104244106100676 -0.300568728873269 -0.204667827292678 -0.288423571910277 - 11 ( 11) 0.177333918698515 -0.193693842548707 -0.328842069455077 0.063010050803689 0.068782783237642 -0.199319850849396 0.038780535654468 0.143656643168706 -0.034088204532808 - 12 ( 12) -0.132009881597972 0.087702968446124 -0.027051099748817 0.126527781910691 -0.025526588809294 -0.187899667469701 -0.211399030850743 -0.085438071631420 0.009081815585995 - 13 ( 13) -0.112765676908126 0.110727989393925 -0.046684457960807 0.022133743435648 -0.069205033366043 -0.208924312157233 -0.373293890039832 0.071933319845413 0.159424815751299 - 14 ( 14) 0.097508958503558 -0.051461340960272 0.002541653324139 -0.073087669692631 0.059086627614290 0.259965540894439 0.245821152835899 -0.059004401524447 0.003221818726098 - 15 ( 15) 0.037599189706186 0.006763749004782 0.022146851466993 0.122722878418956 -0.084659367905170 0.046218687225825 -0.088473281330323 -0.135501295003630 0.165309210305195 - 16 ( 16) 0.144638745472093 0.052624306390007 0.022122791398537 -0.024682533032065 -0.159989083040712 -0.176551003181861 -0.152004914917432 -0.066735213646537 -0.019402329968622 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.035139289476527 -0.081290484156903 0.182375413337471 -0.132965608229548 -0.111412524574339 0.097369479031693 0.035827570552802 0.145296391108207 - 1 ( 1) 0.290319418596824 -0.355101697244178 -0.195483687939485 0.089253975540490 0.111906577644966 -0.052468291087489 0.007063880829657 0.053524883780510 - 2 ( 2) -0.020251648464853 0.114018177637330 -0.330948076236124 -0.026969664874087 -0.047680635754055 0.002954574311996 0.023036168655035 0.022269252087153 - 3 ( 3) 0.053575003693320 -0.046275685333360 0.062570805427440 0.126634248673729 0.021823570058492 -0.073041147581283 0.123122060101443 -0.024982765106701 - 4 ( 4) 0.108250391463397 -0.189582306240205 0.068833080026158 -0.026149103717829 -0.069884900353214 0.059777814714757 -0.085035002785330 -0.160657509855618 - 5 ( 5) 0.184081665211506 -0.103758544776384 -0.200154318832900 -0.187922946419700 -0.209511444558549 0.260300978314684 0.046744000145545 -0.177120023781320 - 6 ( 6) 0.199017269347401 -0.300363592766360 0.039032864251850 -0.211934308639209 -0.373746128599209 0.246173446578513 -0.088804492492525 -0.152330861903053 - 7 ( 7) 0.131382623579730 -0.205155573655436 0.144074343787372 -0.085663127206753 0.071555382882855 -0.058776061968475 -0.135416778888456 -0.066898800708964 - 8 ( 8) -0.009463974654970 -0.287704256041784 -0.034118476608667 0.009088561884081 0.159563309997691 0.003194809417927 0.165339329811017 -0.019467037122092 - 9 ( 9) -0.752595085405934 -0.407599814697426 -0.013335204082544 0.104970388574937 -0.099414464693028 -0.164701513787539 0.119365782637533 -0.060642149815360 - 10 ( 10) -0.407764812896548 0.103074070124339 -0.026715524330775 0.028474921555457 -0.166187435670499 0.165181146636963 0.000537274634939 0.089463592314123 - 11 ( 11) -0.014699939718689 -0.027191632790899 -0.536758464228765 -0.060198605814611 -0.003752747080971 -0.140137237487217 -0.793676753432215 -0.023818620985176 - 12 ( 12) 0.105031289209631 0.028629762470519 -0.060012002091053 -0.502055665304011 -0.569908767277433 -0.460787650890659 0.137174702689160 0.177714007345494 - 13 ( 13) -0.099662007732427 -0.166075071459377 -0.003377773882307 -0.569971034308854 0.011268687989791 0.544506498304960 -0.058187024925521 0.387722136139957 - 14 ( 14) -0.164685775113945 0.165061640212007 -0.140335737016298 -0.460713450937254 0.544540435245960 -0.384665084881632 0.175449475943608 -0.367986974624171 - 15 ( 15) 0.119393286070675 0.000564762087953 -0.793718249729391 0.137179285345452 -0.058176599332438 0.175419521217404 0.279671793709470 0.036807074517096 - 16 ( 16) -0.060714155763421 0.089462498984948 -0.023762234374655 0.177900542504308 0.387948733184808 -0.368155579588646 0.036764546159351 0.654065521029373 - - File 101 DPD File2: Mu_XBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 17) -0.967120657469518 -0.602391294936044 -0.152652640435461 -0.058361927492547 -0.024740591867085 -0.015106272055333 0.059878127114196 - 1 ( 18) -0.602793304572963 0.826263324796578 0.141094030213565 0.069860583274008 -0.000289579047727 -0.002295119132790 -0.089827124320983 - 2 ( 19) -0.153721165959081 0.141256485178183 -0.968082177872211 0.078653057753441 -0.044774527375754 0.099819762285358 0.063587790662740 - 3 ( 20) -0.055677111448308 0.071551578650687 0.077420980084544 -0.485138804836702 -0.007559288151014 -0.046059722809091 0.824278813468377 - 4 ( 21) -0.024476444321644 -0.000632410783098 -0.044830459574671 -0.007240763340353 -0.736599004289162 -0.572808638756534 -0.062115377444346 - 5 ( 22) -0.015082615500693 -0.001942148954970 0.099689790094714 -0.046124777620828 -0.572814057078788 0.630375866157440 -0.003606497591712 - 6 ( 23) 0.059363042564653 -0.089084246596521 0.063522322067345 0.824138058268881 -0.062103193632063 -0.003586674805192 0.362065934638487 - - DPD File2: Mu_XBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_XBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.003668395164058 -0.012812340529334 -0.001337111706218 -0.007920718801669 0.001761778294860 0.016365712004270 0.051054042616886 0.001979900361946 -0.005860452804901 - 1 ( 1) 0.002904129735836 -0.009114525306033 0.007345990173883 -0.014300508582521 0.054397307730564 0.022338037821882 0.021941001325426 -0.010908324600333 -0.016298727678668 - 2 ( 2) -0.014305442204270 -0.079536039926766 0.019756610824839 -0.027454019809223 0.114064822802053 0.079229808680082 0.174948039174351 0.013424645237613 -0.045328208577111 - 3 ( 3) 0.052007604863682 -0.106629324681486 -0.044958117086248 -0.078294246915119 -0.367479755158752 0.020072586717323 0.115781134493640 -0.020891673410518 0.036246597792518 - 4 ( 4) -0.124961544988002 0.326212153150570 0.010766017795679 0.041212943876316 -0.155070909727322 -0.189023940301894 0.076874871550794 -0.032453161982119 -0.013380509709656 - 5 ( 5) 0.180095294151150 0.579062307145905 -0.172539300504769 -0.139292422077881 -0.231709007833163 -0.115497363143956 -0.158804526490874 -0.075761749266195 -0.071037125205314 - 6 ( 6) -0.123377316293158 0.104939753760444 0.122524580866587 -0.181961394181464 -0.054074068058304 0.207140461592582 -0.084213325022535 -0.308103328480874 0.359693069165462 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.002085156106206 0.000059291662299 0.002287748098956 -0.014766853417408 -0.019569389367845 0.014342971444617 -0.000483536236549 0.017314841764266 - 1 ( 1) 0.002112774960784 -0.002647316784143 0.000937736014674 -0.008420614209928 -0.006064673394157 0.002238507419162 -0.002123009629868 0.035847671785285 - 2 ( 2) 0.001215967931758 0.008462110518167 0.023566212884379 -0.031604697081243 -0.031684186166538 0.016612052540392 -0.003564663973458 0.039403384020572 - 3 ( 3) -0.012699188161485 0.016172635085517 -0.016008852147584 0.010399511675371 0.028198959593681 -0.017589083160642 0.000699359498156 0.036282167278252 - 4 ( 4) 0.034830369958189 -0.036073917353660 -0.059002275292758 0.042425158516822 -0.040569487902816 0.008074879953063 0.109302644974288 0.035368213774811 - 5 ( 5) -0.008109915619857 -0.007340519158024 -0.020961938445191 -0.053371259418806 -0.020323352504355 0.034316814447721 -0.051450674614950 0.100364893652754 - 6 ( 6) 0.097005930977323 -0.056761829111358 -0.310471226792319 0.042900360171033 -0.078182441016816 0.012660572296488 0.087433359785526 0.018433272732327 - - File 101 DPD File2: Mu_XBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.002903418561655 0.138880540119231 0.090302463919192 0.043098424525052 -0.060371299724687 0.047706346061174 0.131067706490916 - 1 ( 8) 0.178959020112772 0.013391618501740 0.023852805982266 -0.559515229352336 0.013655867412104 -0.064438423280156 -0.071734784096736 - Computing Mu_X-Perturbed Wave Function (0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 3.783639056024 - 1 4.578683803775 2.134e-01 - 2 5.109923400234 1.125e-01 - 3 5.174801850338 3.533e-02 - 4 5.189309771928 2.333e-02 - 5 5.193111341776 4.532e-03 - 6 5.193149445922 2.017e-03 - 7 5.193012678520 3.152e-04 - 8 5.193049412703 9.958e-05 - 9 5.193045727043 1.584e-05 - 10 5.193047783537 4.184e-06 - 11 5.193048109312 6.522e-07 - 12 5.193048312240 2.032e-07 + 0 3.783639034171 + 1 4.578683776756 2.134e-01 + 2 5.109923368148 1.125e-01 + 3 5.174801817036 3.533e-02 + 4 5.189309738656 2.333e-02 + 5 5.193111308438 4.532e-03 + 6 5.193149412580 2.017e-03 + 7 5.193012645181 3.152e-04 + 8 5.193049379363 9.958e-05 + 9 5.193045693703 1.584e-05 + 10 5.193047750197 4.184e-06 + 11 5.193048075972 6.522e-07 + 12 5.193048278900 2.032e-07 ----------------------------------------- Converged Mu_X-Perturbed Wfn to 6.107e-08 Computing Mu_X-Perturbed Wave Function (-0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 3.577926293860 - 1 4.285366479773 1.867e-01 - 2 4.721936857007 8.721e-02 - 3 4.756808972035 2.156e-02 - 4 4.761430517488 1.230e-02 - 5 4.762959596234 2.154e-03 - 6 4.762894188323 8.884e-04 - 7 4.762847820393 1.195e-04 - 8 4.762858167306 3.770e-05 - 9 4.762857215753 6.175e-06 - 10 4.762857888612 1.526e-06 - 11 4.762858016771 2.179e-07 + 0 3.577926273818 + 1 4.285366455332 1.867e-01 + 2 4.721936828484 8.721e-02 + 3 4.756808942748 2.156e-02 + 4 4.761430488199 1.230e-02 + 5 4.762959566920 2.154e-03 + 6 4.762894159007 8.884e-04 + 7 4.762847791079 1.195e-04 + 8 4.762858137992 3.770e-05 + 9 4.762857186438 6.175e-06 + 10 4.762857859298 1.526e-06 + 11 4.762857987456 2.179e-07 ----------------------------------------- Converged Mu_X-Perturbed Wfn to 6.087e-08 - DPD File2: Mu_Y_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_Y_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 0.004641409835110 0.002169957593286 -0.005425736388965 -0.005885847436672 0.008519213051392 -0.043695060804685 0.013986430560158 -0.008632758121716 0.020056351945752 - 1 ( 1) -0.021814856087308 0.012109645879785 0.035192875338044 -0.036720070270018 -0.008738945183420 -0.009720970570657 -0.011254305670923 0.010206282181262 -0.001417226795729 - 2 ( 2) 0.006617659340561 0.022175519171118 0.004767482947551 -0.059492557049754 0.004692768550843 -0.127468056353564 0.011616781567253 0.035658013861293 0.000066578122203 - 3 ( 3) 0.052091876298202 -0.023149070981054 -0.124515382142319 0.065527861779396 0.079961854689444 -0.122934269882507 0.062415394678547 -0.090698245526601 0.098667392366561 - 4 ( 4) -0.416125636839188 0.206175883547457 0.266379275585421 0.203289574605711 0.145099770685294 0.020639941021559 0.123656765826462 0.007144563127225 0.054345345126867 - 5 ( 5) -0.140369823737215 -0.236326913724513 0.185455411258772 -0.277531975469137 -0.000121997818509 0.016704876296757 0.009124745168422 -0.179399326528870 0.200762342855732 - 6 ( 6) 0.537697771322392 -0.183930919246079 -0.504512505823224 -0.219342181613710 0.165939784386302 0.066472872377414 0.083092257421650 0.137342759954556 -0.017850263914839 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) -0.006971702799345 -0.002448299515161 0.014441222334199 0.003457588576406 0.004310628734255 -0.004382597207893 0.004323695627699 -0.003752748867194 - 1 ( 1) 0.036489004660467 0.015387325459297 0.010564228214495 -0.015922221835763 0.004644008911092 -0.014388600593819 -0.004066504708869 -0.010180222568402 - 2 ( 2) 0.006606799200176 0.001911145239829 0.124674121331493 -0.021022899754564 0.009863026825907 -0.032784247073080 -0.017571623063429 -0.011034666487809 - 3 ( 3) -0.086232317603336 -0.022086584537875 -0.040369803214777 0.009024133435461 0.009337969526306 0.037259188252856 0.078723060000886 -0.000119950319298 - 4 ( 4) 0.208897518132092 -0.083030053097680 -0.053087294535610 0.166418697649846 -0.162859526582361 -0.029750632097935 0.021098088601718 -0.056352445391457 - 5 ( 5) -0.038098502881454 0.077606295245946 -0.254044037293713 -0.062717945766235 0.104491403855741 0.047147175236482 0.079977041140462 0.006305313152844 - 6 ( 6) 0.135670948891278 -0.157149459007750 -0.041432839726248 0.084089993699909 -0.151673722641610 -0.236324150582000 -0.013958028582539 -0.091532396636580 - - File 101 DPD File2: Mu_Y_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.021779879964344 -0.053715134894321 0.258086034389571 -0.053597038903378 -0.277488617125164 0.212619779342422 -0.033032717196200 - 1 ( 8) -0.078829838905681 -0.043123210458974 0.367217446503735 0.103096648490322 -0.113208754045826 -0.304079832558140 0.017701454430382 - - DPD File2: Mu_YBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 2 - - File 101 DPD File2: Mu_YBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 0) -0.245979114433293 0.000069270114400 -0.004985975625800 0.009796700331278 -0.029476428145113 0.028032397671947 -0.036143720059110 - 1 ( 1) 0.000072630393671 0.166371827112234 0.003669790827270 0.012915808926508 -0.036426403189362 0.001353278440331 0.033907503687708 - 2 ( 2) -0.004964578776480 0.003670031297777 -0.041872656595771 -0.270101766040803 0.449921168542992 -0.191291789735918 0.020269460473358 - 3 ( 3) 0.009850667770804 0.012610817809531 -0.270334152355325 0.144888153268821 -0.280048358335299 -0.427636237491920 0.645517736236052 - 4 ( 4) -0.029674593672733 -0.036015351201604 0.450629561227747 -0.280223544414968 0.202952425720306 0.257492194849858 -0.280001664515105 - 5 ( 5) 0.028153818924687 0.001441109654008 -0.191436794845965 -0.427368765588009 0.254531198190410 -0.110435444839056 -0.120218053048152 - 6 ( 6) -0.036247458882310 0.034151303086285 0.019018531449397 0.643013279378398 -0.268989721042666 -0.120963647462985 0.184552064452794 - - File 101 DPD File2: Mu_YBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 7) -0.088410269912616 0.218913167861290 - 1 ( 8) 0.218396992182716 0.056681220517240 - - DPD File2: Mu_YBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 17 - Irrep: 1 row = 7 col = 7 - - File 101 DPD File2: Mu_YBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 2.444349188131268 0.256612975236022 0.389334368263401 0.474604601330911 -0.068577500975830 0.039824297915235 0.205159074839782 0.414778026710324 0.422505864804377 - 1 ( 1) 0.256589318465712 0.308539013249973 0.432782264805811 -0.037138519294430 0.327369806862194 -0.542241170504670 0.257436496502608 0.084269513052081 -0.179248928665486 - 2 ( 2) 0.382019410820457 0.433200492215391 1.672522316657512 0.104441581737488 -0.318359316006786 0.379622661650552 0.229523453038183 0.415805732774963 0.023170261284054 - 3 ( 3) 0.474142844256058 -0.035314029716711 0.103778064702057 -0.645979280959578 -0.053612244074797 -0.234477329883682 -0.044597031753598 -0.113664418635460 -0.447622878670056 - 4 ( 4) -0.064942647469335 0.326149672530146 -0.320515254098108 -0.055118524409847 0.033887006850347 -0.132134242545009 0.209690946141861 0.214400782853908 -0.399221648073379 - 5 ( 5) 0.041506830219179 -0.542374461862463 0.378449298371441 -0.233389685818413 -0.131388908972275 -0.046254779547204 -0.152118285949268 -0.575230041202313 0.659389591876989 - 6 ( 6) 0.208008191384506 0.256445648721622 0.227516851769515 -0.045830399764794 0.209467042981590 -0.152250255468962 0.056005942640002 0.066130413582023 -0.021154297060380 - 7 ( 7) 0.417144156004184 0.084064069333740 0.415988861002872 -0.113888578214718 0.214361358727989 -0.576008073539895 0.065945398749637 0.744097756219583 -0.078122281742109 - 8 ( 8) 0.420181754347048 -0.178720235211035 0.023351652715619 -0.446784034245043 -0.399136425281154 0.660101216049174 -0.020729793137964 -0.078044822477518 0.863466571244166 - 9 ( 9) 0.286193803238088 -0.212406542472154 -0.582577747203252 0.240315443819425 0.121801172228085 -0.313751948690984 0.100663864768333 -0.148753912764052 0.283461629779364 - 10 ( 10) 0.081553755901088 0.001684851757087 -0.334251153403098 -0.048142106883773 0.127009054232043 0.155289058322936 -0.172136796924465 0.238411911541980 -0.212190996480944 - 11 ( 11) -0.057830673704684 -0.100322636724829 0.001170561133579 -0.041875335942536 -0.156586753037169 0.286683683089172 -0.138920383641209 -0.189667911229864 0.497294751509581 - 12 ( 12) 0.085140072977138 -0.080043133786485 0.021103419269200 -0.137116500576078 -0.012493707467936 0.043303857655698 0.069212957205791 0.159092383881155 0.058224817911978 - 13 ( 13) 0.046513205458691 -0.018359578297577 0.004206804773277 -0.100105062664381 0.076314964540730 -0.109475411203794 0.136565868948566 0.054875138445501 -0.101019211995634 - 14 ( 14) 0.045425099116959 -0.044036259960927 -0.184069463981758 0.137807966621237 -0.025355258729859 0.036810161413642 -0.129037733760667 0.086577978433544 -0.055020463239792 - 15 ( 15) -0.018415300063098 0.061342954447875 -0.019984439242325 0.061336100111034 -0.163593076225745 -0.149970527577011 -0.208228540649325 -0.041914558635164 0.098242833281674 - 16 ( 16) 0.016905079164888 -0.036354695845114 -0.027253036374047 -0.024530094912644 0.038960057719431 -0.015861611514341 0.080915106290960 0.015832508794483 0.070262380831291 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.288009539010244 0.085996111705064 -0.058926572795970 0.082823676110076 0.049358629997543 0.049855729524757 -0.017945598047383 0.018022938281475 - 1 ( 1) -0.213133590539330 0.000945617929635 -0.100923409669594 -0.080094750374424 -0.019272199383775 -0.044711829202620 0.061352867182108 -0.036829110742243 - 2 ( 2) -0.584670517817790 -0.336925136366636 0.000802676622580 0.022726818184656 0.003023452295892 -0.185958946959696 -0.019705776276318 -0.027790216670529 - 3 ( 3) 0.238816805312971 -0.048832133243080 -0.041168723727841 -0.137153409869420 -0.101125582345977 0.137642211699138 0.061536931600691 -0.024765487178330 - 4 ( 4) 0.121562771242712 0.127536868096957 -0.156543618244331 -0.012926949347710 0.077029496824520 -0.025476498024986 -0.163624071818058 0.039257556391358 - 5 ( 5) -0.312669767217978 0.154311510641926 0.287282209678735 0.044273467675219 -0.110346961400921 0.035915016612516 -0.150331718593209 -0.016216885265285 - 6 ( 6) 0.100086330198686 -0.171785025988492 -0.138810838985228 0.068757086311819 0.137187841363058 -0.129202769006348 -0.208383134962646 0.081217322156961 - 7 ( 7) -0.148081660388572 0.238715604676647 -0.189813389534209 0.158801161078903 0.054695977185406 0.087068332830177 -0.041988749988086 0.015645443518301 - 8 ( 8) 0.283499904082281 -0.212357060329785 0.497375662778779 0.058869030050483 -0.100903668858115 -0.055360831091743 0.098219285143408 0.070523432040634 - 9 ( 9) 1.217652398611895 0.745945221491475 0.168075321285281 -0.502857179487508 0.121817548226672 -0.283990354197258 0.107407066986865 -0.012324283581775 - 10 ( 10) 0.745680700959565 0.285557928738207 -0.123734236660478 -0.229542193330953 0.095623897628244 -0.145938201135961 0.072713744789425 -0.037594105268175 - 11 ( 11) 0.168100234293706 -0.123560534747691 0.284409103283828 0.007590078929805 0.031718452754215 -0.061257469722744 0.235858736464987 0.082957972947476 - 12 ( 12) -0.503226378759184 -0.229619613029511 0.008264970592028 0.292095539846016 0.096721047545451 0.213569178274736 -0.102809596296840 -0.040553713780232 - 13 ( 13) 0.121537658028334 0.095534635947984 0.032248811115752 0.096703571161055 -0.045385623827931 -0.132364109360371 -0.006950885065065 -0.091182281779958 - 14 ( 14) -0.284847825286175 -0.146187563402387 -0.061743263672894 0.213681271790011 -0.132443608024981 0.067409779761514 -0.027840326773005 0.072398174679046 - 15 ( 15) 0.107344712671304 0.072742298885737 0.235844002196829 -0.102685663296481 -0.006815336853837 -0.028098945982088 -0.120052699116432 0.029826063225521 - 16 ( 16) -0.012579955267038 -0.037656901046781 0.083330813728229 -0.040665372483826 -0.091244579760021 0.072383970705000 0.029689149723809 -0.203433020475404 - - File 101 DPD File2: Mu_YBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 17) 0.247010635186834 0.200621107624581 -0.516473236104790 0.028425244843617 -0.213581287431981 -0.066791462685183 -0.006108008429679 - 1 ( 18) 0.201070790083491 -0.206237119489769 -0.285817575680470 -0.013030660795349 -0.145540632195189 -0.009889333561196 0.021324193062793 - 2 ( 19) -0.519519669744653 -0.285351513314194 1.520565742266029 -0.053011071046062 0.608063170345297 0.124887572272220 0.013538781710400 - 3 ( 20) 0.028144517760482 -0.013618556647961 -0.051930735227434 0.059309473572253 -0.028545103327072 0.022308821481341 -0.192490354479617 - 4 ( 21) -0.211391106985992 -0.146411600690662 0.607345968429882 -0.027778918554083 0.344956510312580 0.179805601290539 0.008895350285654 - 5 ( 22) -0.066569807052643 -0.008410879654659 0.124289623990805 0.021917408684811 0.179786337560268 -0.188496778302937 -0.019043826826785 - 6 ( 23) -0.005980193864400 0.021158657019694 0.013485611036518 -0.192453586076112 0.008880365522181 -0.018918588524137 -0.135968381078112 - - DPD File2: Mu_YBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_YBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 0.005238127939355 0.001976883222602 -0.005514607800532 -0.005781158785317 0.008380852698108 -0.042800683768626 0.013444908866235 -0.008431333871673 0.019480355148998 - 1 ( 1) -0.021395899333170 0.012025480910341 0.034214409880865 -0.035837483326024 -0.008511671751060 -0.009617190821483 -0.011071171106447 0.009527278541192 -0.001551911111134 - 2 ( 2) -0.001444952130964 0.020878480692040 0.009789702561667 -0.069102639208926 0.000336527955301 -0.132186954617236 0.008426186030877 0.026652526051496 0.004220620316392 - 3 ( 3) 0.046205148767099 -0.027330850246337 -0.110089684196487 0.081494231111398 0.085678229131108 -0.128125291219495 0.066100619483140 -0.089543398065126 0.104217597734945 - 4 ( 4) -0.391239378960097 0.190774582762471 0.228837321413042 0.192776746354395 0.136982035898924 0.023947294610633 0.113448481484661 0.015599827900253 0.045040439200372 - 5 ( 5) -0.147366692451607 -0.226661950268871 0.174786755767877 -0.279821439818098 0.021066489078128 0.007222991332976 0.001531162368372 -0.178521308365723 0.182574166263584 - 6 ( 6) 0.535801884753012 -0.148334477272607 -0.461778350079733 -0.205192181612709 0.151480920310003 0.064955339683643 0.072788816917276 0.131866811620773 -0.019674904396068 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) -0.006788983886016 -0.002256743154291 0.014045575100497 0.003408231412886 0.004239328193302 -0.004292338654270 0.004220294112597 -0.003732351208244 - 1 ( 1) 0.035318238979232 0.014718471696484 0.010254145738559 -0.015455942338531 0.004453263703467 -0.013870055798999 -0.004037871777041 -0.010007127089789 - 2 ( 2) 0.006047727856887 0.003826887753907 0.111388376681304 -0.018576319244726 0.010253634586396 -0.031311769291326 -0.014687049676103 -0.011932574684795 - 3 ( 3) -0.081160042757340 -0.013423195853802 -0.037007409566757 0.009205644264298 0.009897187661796 0.034268736670664 0.073599722778844 0.000022517555795 - 4 ( 4) 0.183152765295121 -0.081954484428987 -0.045243869825712 0.153681914334500 -0.148165709904062 -0.029724699323462 0.017380345091029 -0.050786736145642 - 5 ( 5) -0.040278934979729 0.073321008241805 -0.227199179538109 -0.058463827452587 0.092103788900754 0.046941846026135 0.073427012233709 0.006155797977514 - 6 ( 6) 0.155303588147638 -0.148031701026239 -0.035242952554158 0.075442033583184 -0.135720393506532 -0.220349071644332 -0.013200156556307 -0.084556171870878 - - File 101 DPD File2: Mu_YBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.003710145248287 -0.060914893306251 0.238962937814392 -0.052917718111092 -0.250924340298294 0.197252099359623 -0.030446413512906 - 1 ( 8) -0.052681813534423 -0.025500356354845 0.343343674554680 0.098984179843932 -0.097145228052785 -0.278373901377175 0.018471591307045 - Computing Mu_Y-Perturbed Wave Function (0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 5.451427970469 - 1 6.864073660717 4.423e-01 - 2 8.537121102513 3.063e-01 - 3 8.880412439369 9.247e-02 - 4 8.981970025133 4.477e-02 - 5 8.988160494092 4.491e-03 - 6 8.989874029712 1.702e-03 - 7 8.989613557806 1.937e-04 - 8 8.989666075974 6.446e-05 - 9 8.989659490506 1.228e-05 - 10 8.989662900950 3.218e-06 - 11 8.989662623327 8.885e-07 - 12 8.989662700924 2.337e-07 + 0 5.451427935195 + 1 6.864073613931 4.423e-01 + 2 8.537121042891 3.063e-01 + 3 8.880412375553 9.247e-02 + 4 8.981969960851 4.477e-02 + 5 8.988160429559 4.491e-03 + 6 8.989873965135 1.702e-03 + 7 8.989613493229 1.937e-04 + 8 8.989666011395 6.446e-05 + 9 8.989659425926 1.228e-05 + 10 8.989662836370 3.218e-06 + 11 8.989662558747 8.885e-07 + 12 8.989662636344 2.337e-07 ----------------------------------------- Converged Mu_Y-Perturbed Wfn to 6.836e-08 Computing Mu_Y-Perturbed Wave Function (-0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 4.973973292510 - 1 6.113205563449 3.479e-01 - 2 7.239415756003 2.110e-01 - 3 7.367570963865 5.131e-02 - 4 7.397256756872 2.287e-02 - 5 7.399624889618 2.264e-03 - 6 7.400203545129 7.851e-04 - 7 7.400113981673 8.500e-05 - 8 7.400128528233 2.587e-05 - 9 7.400127271090 4.792e-06 - 10 7.400128171123 1.154e-06 - 11 7.400128219289 2.980e-07 + 0 4.973973261956 + 1 6.113205524054 3.479e-01 + 2 7.239415707812 2.110e-01 + 3 7.367570913671 5.131e-02 + 4 7.397256706485 2.287e-02 + 5 7.399624839147 2.264e-03 + 6 7.400203494642 7.851e-04 + 7 7.400113931187 8.500e-05 + 8 7.400128477747 2.587e-05 + 9 7.400127220603 4.792e-06 + 10 7.400128120636 1.154e-06 + 11 7.400128168802 2.980e-07 ----------------------------------------- Converged Mu_Y-Perturbed Wfn to 7.017e-08 - DPD File2: Mu_Z_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 17 - - File 101 DPD File2: Mu_Z_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) -0.010786264228414 0.051029121704462 0.002996774149433 -0.011801499651870 0.001272030346886 0.000196386795434 0.002982913344694 - 1 ( 1) -0.058609642121962 -0.012417796139005 -0.003971629071464 -0.009080237002261 -0.000121216581463 -0.000228819086477 -0.009373422044960 - 2 ( 2) -0.085132606748588 0.091652844255008 0.007546785428977 -0.142423347448774 0.006996614505584 0.002101811168650 -0.029373123871516 - 3 ( 3) 0.122069294830411 0.223131794757971 -0.087332576315278 0.050632809109524 0.042739585263729 -0.018430037199567 0.086614055537287 - 4 ( 4) -0.105541257237659 0.048893483939878 0.328998948954412 0.105191600674329 -0.242811437390245 0.170260520841805 0.054325773981782 - 5 ( 5) -0.265882703347047 0.058275008239648 -0.023416330950542 0.339635925104174 0.103800330057679 -0.114058298154265 0.058690866528260 - 6 ( 6) 0.007633905092236 0.022854129185239 -0.377212344992876 0.102347668346377 0.009619099480029 0.297095103069291 -0.012497510084535 - - File 101 DPD File2: Mu_Z_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 7) -0.147346254637977 0.175457599251846 -0.221105863739506 -0.029899668787416 0.165686765531293 0.115361651221695 -0.008355477139633 0.328221772363037 0.292080699285089 - 1 ( 8) -0.122245384883858 0.024589764276933 -0.167118540075035 -0.015807331066197 -0.058301204005773 -0.105293424698178 -0.203866359903554 0.286393937520464 0.189278216302534 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 7) -0.087279669307627 -0.126770969458137 -0.036329398090371 -0.242965083670574 0.132308978770409 0.116935105193752 0.002357402889865 -0.057494508064380 - 1 ( 8) -0.205975414883082 0.286653661282027 -0.077914698011428 -0.007558733849653 -0.292258580883692 -0.145533640541120 0.007846000757784 0.090356337534065 - - DPD File2: Mu_ZBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 2 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_ZBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 0) -0.043806358682915 0.036060474291347 - 1 ( 1) -0.036237477781575 -0.050380116242469 - 2 ( 2) 0.528556746770748 0.015312702124508 - 3 ( 3) 0.017543923678878 -0.564770701806777 - 4 ( 4) 0.085770632436960 -0.070352835343137 - 5 ( 5) 0.252251823087040 0.175908232151893 - 6 ( 6) 0.061057351910789 0.095121683153407 - - File 101 DPD File2: Mu_ZBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 7) -0.044054911303692 -0.036479597188148 0.528364323021021 0.018654847207869 0.085504386016303 0.251918005496418 0.059561000066051 - 1 ( 8) 0.036061436666650 -0.050608041334673 0.015493437447702 -0.562766195904206 -0.071550710843464 0.175112950179454 0.095210468861442 - - DPD File2: Mu_ZBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 7 - Irrep: 1 row = 7 col = 17 - - File 101 DPD File2: Mu_ZBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) 0.599492926068454 0.016944838892706 -0.049525458947445 0.100972101646860 -0.178580201317916 -0.094326226790730 -0.045747752473046 - 1 ( 1) -0.102945612454265 0.497784743168135 0.079284969103513 -0.089541103425930 0.095748352779551 0.042949245888694 0.100250345293626 - 2 ( 2) 0.313657864282678 -0.236278327193593 0.290961506691056 0.013419795139023 0.277336739028157 0.128348816527594 -0.035327401682059 - 3 ( 3) -0.120325246932748 -0.088559168096588 -0.285391167036956 -0.049891283647927 -0.018561032493180 -0.010548603734598 0.045552591895554 - 4 ( 4) -0.090292582314784 0.031988950580371 -0.030554195284676 -0.062944039614908 -0.035699351372253 -0.017818519853037 -0.131974121258885 - 5 ( 5) -0.142723810302741 0.223843815575300 0.027118601805173 0.024319772507460 0.028473030325133 0.007320473128220 -0.162219590507113 - 6 ( 6) -0.066985417428554 0.243676295820192 0.020129412595302 0.114008117757568 -0.012475078846407 0.011235954138604 -0.233936714026476 - 7 ( 7) -0.672868941014573 -0.001853137913258 -0.095220928752981 -0.058128752951532 -0.061065016378126 -0.043290454975610 0.019403773763283 - 8 ( 8) -0.435271824292404 0.058549264636269 -0.132116126673551 -0.111201788443037 -0.084825374255381 0.018801919983993 0.051091062194754 - 9 ( 9) 0.039944076142792 0.175340048204304 0.139163298391183 -0.022173411262302 0.000365321888076 -0.012754391850709 -0.034548335031130 - 10 ( 10) -0.303177384152470 -0.514088637801297 -0.056516981068241 0.034937349197032 -0.040321181711979 -0.017926771824824 0.053777709444741 - 11 ( 11) -0.027215380476777 0.034831442978919 0.033366345417381 -0.018102489789319 0.017132946322013 0.004201375461758 -0.011999983019332 - 12 ( 12) -0.308716830423595 -0.002817364559397 -0.037714334357995 -0.077607923453179 -0.025822473977857 0.002911149294168 -0.007333798880279 - 13 ( 13) -0.122329491946631 0.113531951746790 0.014740539498818 -0.054034515594087 0.003705871300308 -0.002998998703393 -0.047916671590856 - 14 ( 14) -0.097844812767393 -0.119315440427017 0.001431443364104 0.047036484965712 -0.015021374997424 0.001323142327006 0.021961897630373 - 15 ( 15) -0.003242762704112 0.016430756973336 0.055811805977365 -0.009331793122041 -0.005823288038054 -0.019372662648516 -0.008188850747307 - 16 ( 16) -0.036691573449809 0.103766648922279 -0.016680284523598 -0.061374143637529 -0.002170258576491 0.001091298232745 0.026462767426756 - - File 101 DPD File2: Mu_ZBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 17) 0.599673206543194 -0.100755441192651 0.312340768255710 -0.121534518275397 -0.089528060437883 -0.143020413138952 -0.068277166713965 -0.669216938408567 -0.432785404939106 - 1 ( 18) 0.016811442399988 0.497999273160634 -0.236022158446924 -0.088934910860619 0.031152603625810 0.223517733387474 0.243792834747102 -0.002285874876675 0.057750160684880 - 2 ( 19) -0.054551068563249 0.080127677031039 0.292433095703001 -0.284599762594789 -0.029521373761566 0.026960516165910 0.021943088460720 -0.096896288924728 -0.133502460318126 - 3 ( 20) 0.100205439115410 -0.090570563700851 0.011641370563030 -0.049740047665369 -0.062533218432455 0.025256562784904 0.114039395783473 -0.057387983610234 -0.110139453501674 - 4 ( 21) -0.179145836126790 0.095663211513461 0.278285576057699 -0.018385903862343 -0.036516237786086 0.029494908791227 -0.013231879855457 -0.061109904360320 -0.084500890845220 - 5 ( 22) -0.088930020057713 0.041950389692590 0.126039600513843 -0.011275186120817 -0.017324541743031 0.005886837587160 0.011661955654613 -0.043052363762371 0.018534681787938 - 6 ( 23) -0.046367109802360 0.100427766605754 -0.035408452333287 0.045412115032675 -0.131822569133561 -0.161975812725172 -0.233618389327920 0.019374625686624 0.051049671651539 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 17) 0.039213229385725 -0.301887571866682 -0.027587798967941 -0.310782234624041 -0.123514043038413 -0.097495949993232 -0.003206132237596 -0.036784223386116 - 1 ( 18) 0.175508318395969 -0.512538772152911 0.034872974324027 -0.001854331475939 0.112460124761863 -0.120158561923771 0.016429219182535 0.104420815518853 - 2 ( 19) 0.136546324988633 -0.058283433080614 0.033934775672094 -0.037272898076794 0.015312440224666 0.001543094727247 0.056028804958695 -0.016763238451767 - 3 ( 20) -0.022587878346372 0.034658264035243 -0.018470259443715 -0.077507240375755 -0.052906329790865 0.046550007700116 -0.009331013244774 -0.060946526943983 - 4 ( 21) 0.001480603013188 -0.040040927747327 0.016923073986649 -0.025750253055710 0.003770488485745 -0.014971027631638 -0.005882015048680 -0.002209269916138 - 5 ( 22) -0.011991899861056 -0.017653193736246 0.004311841191709 0.002852948800123 -0.002882273323938 0.001318147382386 -0.019472990322265 0.001097397339678 - 6 ( 23) -0.034687652231283 0.053755752203871 -0.011957696154911 -0.007261552125271 -0.047648650914988 0.021861283499441 -0.008169773885453 0.026609485621927 - - DPD File2: Mu_ZBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 17 - - File 101 DPD File2: Mu_ZBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) -0.010554916755659 0.049876420573898 0.002868131496497 -0.011529104530428 0.001237149787546 0.000191586391733 0.002927833360426 - 1 ( 1) -0.057491848617137 -0.012072258559738 -0.003748387157603 -0.008809628945286 -0.000102120799468 -0.000222594325406 -0.009204858168159 - 2 ( 2) -0.092435044683543 0.095538180582262 0.006465723754298 -0.126155584644307 0.007032435063905 0.002018434039397 -0.025501099334259 - 3 ( 3) 0.121716623536949 0.227189413769623 -0.075531076121962 0.046623878970612 0.037795599498126 -0.017695536004526 0.080787720705450 - 4 ( 4) -0.098387534436561 0.051699209589097 0.306079029535805 0.095081922702044 -0.220904454633906 0.158337286753683 0.049394593539733 - 5 ( 5) -0.264029638921155 0.056168294123527 -0.025225503268925 0.308007962747410 0.097351706284990 -0.104944343436012 0.053238313840940 - 6 ( 6) 0.009713695460488 0.018659793520244 -0.355860592472699 0.095729372643219 -0.001010036289992 0.271500637316415 -0.012389694934422 - - File 101 DPD File2: Mu_ZBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 7) -0.152104814879113 0.173064245419765 -0.209979889038834 -0.025241555989927 0.148773413966769 0.112503205191931 -0.000039883472180 0.318390965160762 0.278551639319158 - 1 ( 8) -0.132384728550883 0.009818044028748 -0.144205086396649 -0.007135571930757 -0.048549338357479 -0.096257754406129 -0.186421628046827 0.278587329658247 0.181735013184936 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 7) -0.075867988470636 -0.119266353293971 -0.031937968580510 -0.219144437870365 0.125984199883434 0.108400650481087 0.002831984539886 -0.051585836604385 - 1 ( 8) -0.193757392752857 0.286299204080862 -0.070610252120029 -0.003035970698664 -0.271792110127982 -0.130010374797647 0.007274638250739 0.084496042983219 - Computing Mu_Z-Perturbed Wave Function (0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 2.544372802844 - 1 2.987248335151 1.930e-01 - 2 3.316301944689 1.357e-01 - 3 3.408170656007 7.312e-02 - 4 3.471287864136 4.544e-02 - 5 3.474183499121 8.029e-03 - 6 3.478239748077 3.745e-03 - 7 3.478248682086 4.523e-04 - 8 3.478282530060 1.498e-04 - 9 3.478289124579 3.397e-05 - 10 3.478290256077 1.399e-05 - 11 3.478291056491 3.137e-06 - 12 3.478292015250 8.182e-07 - 13 3.478292383402 2.880e-07 + 0 2.544372803730 + 1 2.987248336871 1.930e-01 + 2 3.316301948520 1.357e-01 + 3 3.408170661766 7.312e-02 + 4 3.471287871339 4.544e-02 + 5 3.474183506337 8.029e-03 + 6 3.478239755337 3.745e-03 + 7 3.478248689347 4.523e-04 + 8 3.478282537320 1.498e-04 + 9 3.478289131839 3.397e-05 + 10 3.478290263337 1.399e-05 + 11 3.478291063750 3.137e-06 + 12 3.478292022509 8.182e-07 + 13 3.478292390661 2.880e-07 ----------------------------------------- Converged Mu_Z-Perturbed Wfn to 7.884e-08 Computing Mu_Z-Perturbed Wave Function (-0.050 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 2.419841388244 - 1 2.807240775809 1.553e-01 - 2 3.056516853214 9.054e-02 - 3 3.083117393824 3.576e-02 - 4 3.095957727776 1.931e-02 - 5 3.096085015113 3.062e-03 - 6 3.096841189344 1.307e-03 - 7 3.096835110038 1.512e-04 - 8 3.096841443429 4.671e-05 - 9 3.096843434718 8.569e-06 - 10 3.096843825362 3.081e-06 - 11 3.096844230891 6.938e-07 - 12 3.096844424984 1.789e-07 + 0 2.419841388836 + 1 2.807240776905 1.553e-01 + 2 3.056516855704 9.054e-02 + 3 3.083117396662 3.576e-02 + 4 3.095957730878 1.931e-02 + 5 3.096085018214 3.062e-03 + 6 3.096841192450 1.307e-03 + 7 3.096835113145 1.512e-04 + 8 3.096841446536 4.671e-05 + 9 3.096843437825 8.569e-06 + 10 3.096843828469 3.081e-06 + 11 3.096844233998 6.938e-07 + 12 3.096844428091 1.789e-07 ----------------------------------------- Converged Mu_Z-Perturbed Wfn to 5.534e-08 Computing <_(0.050) tensor. - CC2 Dipole Polarizability [(e^2 a0^2)/E_h]: + CC2 Dipole Polarizability (Length Gauge) [(e^2 a0^2)/E_h]: ------------------------------------------------------------------------- Evaluated at omega = 0.050000 E_h (911.27 nm, 1.361 eV, 10973.73 cm-1) ------------------------------------------------------------------------- 0 1 2 - 0 4.840179439145175 -1.335693262615588 0.000000000000000 - 1 -1.335693262615588 7.807744717693605 0.000000000000000 - 2 0.000000000000000 0.000000000000000 3.219925744267478 - - alpha_(0.050) = 5.289283300369 a.u. - - DPD File2: Mu_X_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_X_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.003721802293178 -0.013244293832521 -0.001100708481492 -0.008031693231280 0.001799501963323 0.016512435293815 0.051884377622059 0.001896846703976 -0.005975928128992 - 1 ( 1) 0.002912301756492 -0.009548561769122 0.007433231788721 -0.014292183751465 0.055209552197991 0.022694231978072 0.022217287688950 -0.010803403368067 -0.016316650584675 - 2 ( 2) -0.016134513606050 -0.087708971546775 0.024459095891877 -0.021708314576859 0.123764336298618 0.080006011502480 0.173761249241185 0.016186120889882 -0.046400403844329 - 3 ( 3) 0.065069547213448 -0.115478614413821 -0.044950970537346 -0.084429224971521 -0.363624263596658 0.018719058808100 0.102999598593838 -0.037678567011537 0.038303001614889 - 4 ( 4) -0.124147662993083 0.341742973918467 0.015909645574462 0.040345589374430 -0.157578680214342 -0.192236552851542 0.057798860369591 -0.029694408603810 -0.027278269511767 - 5 ( 5) 0.169452528831124 0.606720656739017 -0.174291870857264 -0.133426266273958 -0.253026634449751 -0.139079150438501 -0.177119612867532 -0.075270369345637 -0.062031587216539 - 6 ( 6) -0.120742284328361 0.109155424342402 0.124091981763982 -0.180976706460724 -0.057549185270178 0.223133142806923 -0.087528585780148 -0.316890166593681 0.378970493592980 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.001997628334915 0.000393870906257 0.002379305038660 -0.015078577792283 -0.020033463162663 0.014681434877342 -0.000496740554600 0.017623115243539 - 1 ( 1) 0.002259654116295 -0.002618451286955 0.000957392062270 -0.008563230009776 -0.006140820575756 0.002261025023221 -0.002172324562285 0.036378993385644 - 2 ( 2) -0.001744208924267 0.015856913158667 0.027482342417373 -0.032621553680617 -0.034017140192059 0.018339659467461 -0.004362303233743 0.040557545986366 - 3 ( 3) -0.020619371658428 0.024811815920776 -0.018483096922353 0.014476466955064 0.033863507017999 -0.021051846548170 0.000980665557899 0.039392843027975 - 4 ( 4) 0.037609424986337 -0.031548241821254 -0.062802799257055 0.046047876662081 -0.042238313692762 0.006983397605215 0.118714819265376 0.037742734204062 - 5 ( 5) -0.012572248239472 -0.001663105790752 -0.020847298444195 -0.057563912193126 -0.021295984733497 0.036412057666937 -0.054148381922339 0.108274587343684 - 6 ( 6) 0.104422757051684 -0.054992785335537 -0.341653817457867 0.047907716927079 -0.083084188208095 0.013380481444781 0.091834291216649 0.016134440576508 - - File 101 DPD File2: Mu_X_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.009766061655504 0.116742689046711 0.090213327340959 0.042599617723624 -0.065456323249747 0.051573490495799 0.142004848002103 - 1 ( 8) 0.172606455527531 0.022753261120871 0.023724731424223 -0.597598706038190 0.014804479192003 -0.069452966691155 -0.076236943817143 - - DPD File2: Mu_XBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 2 - - File 101 DPD File2: Mu_XBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 0) 0.843220797880189 -0.000305364539462 0.018619680575869 -0.019120199548917 -0.027869949302820 -0.026981189823091 -0.011491953624437 - 1 ( 1) -0.000317407670681 -0.942051138705042 -0.024272509323800 -0.005353381485088 0.006227697180203 0.040915232418005 0.019551383971812 - 2 ( 2) 0.018560493486276 -0.024147766009517 0.137407133988017 0.553463673689361 0.231143118419048 -0.045674054396055 -0.011551778778571 - 3 ( 3) -0.019199116818478 -0.005437064902451 0.553243346874910 0.035124539314169 0.500910168670441 1.049633408770368 0.106496754225184 - 4 ( 4) -0.027955970239506 0.006019809773277 0.231602240484068 0.502469949598791 0.210687098142306 0.044516282117281 0.784527986465677 - 5 ( 5) -0.026931217487186 0.040822415528616 -0.044585493721530 1.051258117569513 0.044752432760081 -0.314673372343494 -0.519397727847062 - 6 ( 6) -0.011419489826803 0.019551227471611 -0.011157209597067 0.105588420071306 0.784986602430315 -0.519597115548437 -0.345765712115679 - - File 101 DPD File2: Mu_XBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 7) 0.210975111197574 -0.875030661352609 - 1 ( 8) -0.874405017239991 -0.346375704597644 - - DPD File2: Mu_XBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 17 - Irrep: 1 row = 7 col = 7 - - File 101 DPD File2: Mu_XBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.904724981306219 -0.481390607100087 0.057910640187789 0.177089196398032 -0.349445137800283 0.028374950226462 -0.358001038224690 0.050511155182023 -0.063506314226010 - 1 ( 1) -0.483251697709530 -1.078493879861944 -0.386760079891684 -0.092187190271798 -0.952747240808664 -0.180412610657348 0.486444556120283 0.526829302326087 -0.031667361421511 - 2 ( 2) 0.059839309680754 -0.384421747175760 -0.670657236753946 0.179061943177027 0.417571205985129 -0.211856065047359 -0.359876723754045 -0.030548655311010 -0.164515290928042 - 3 ( 3) 0.174884955284654 -0.092757567596575 0.180459328664750 -1.193059715168769 0.503221778837996 0.251829368096699 -0.596811124566072 -0.089989823239174 -0.023988775088667 - 4 ( 4) -0.347964079641880 -0.953302435449807 0.418176649153773 0.503624071861786 0.182507649235030 -0.463451148864556 -0.543505045492284 0.228576601990610 0.457713852130928 - 5 ( 5) 0.031247401307723 -0.181277282637232 -0.211425143072670 0.251569806008054 -0.463157868399567 0.156629148522143 -0.003988042729157 0.564554952832546 -0.635175790238020 - 6 ( 6) -0.358353266337714 0.487292208559744 -0.359527935057032 -0.597333300996960 -0.542535699854247 -0.003695001420509 0.794183415416962 -0.068455833331021 0.230040386435204 - 7 ( 7) 0.046166118869160 0.528965315412514 -0.028765736562848 -0.089259695189208 0.228833186074759 0.564425541371936 -0.068673355651639 -0.831252340065220 -0.312557714890326 - 8 ( 8) -0.057567872719437 -0.033050312425280 -0.166330129515068 -0.024619126450379 0.457655629484952 -0.636255158591297 0.229997622152165 -0.311969024162406 -0.470811645017237 - 9 ( 9) 0.036959672986222 0.291210220574281 -0.021564368820176 0.054492752903677 0.108344921562027 0.181760251795084 0.199422129329639 0.132827658328890 -0.011475642157371 - 10 ( 10) -0.082198429132171 -0.353724259727646 0.114267360394680 -0.045819010664527 -0.189073169759431 -0.104244106100676 -0.300568728873269 -0.204667827292678 -0.288423571910277 - 11 ( 11) 0.177333918698515 -0.193693842548707 -0.328842069455077 0.063010050803689 0.068782783237642 -0.199319850849396 0.038780535654468 0.143656643168706 -0.034088204532808 - 12 ( 12) -0.132009881597972 0.087702968446124 -0.027051099748817 0.126527781910691 -0.025526588809294 -0.187899667469701 -0.211399030850743 -0.085438071631420 0.009081815585995 - 13 ( 13) -0.112765676908126 0.110727989393925 -0.046684457960807 0.022133743435648 -0.069205033366043 -0.208924312157233 -0.373293890039832 0.071933319845413 0.159424815751299 - 14 ( 14) 0.097508958503558 -0.051461340960272 0.002541653324139 -0.073087669692631 0.059086627614290 0.259965540894439 0.245821152835899 -0.059004401524447 0.003221818726098 - 15 ( 15) 0.037599189706186 0.006763749004782 0.022146851466993 0.122722878418956 -0.084659367905170 0.046218687225825 -0.088473281330323 -0.135501295003630 0.165309210305195 - 16 ( 16) 0.144638745472093 0.052624306390007 0.022122791398537 -0.024682533032065 -0.159989083040712 -0.176551003181861 -0.152004914917432 -0.066735213646537 -0.019402329968622 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.035139289476527 -0.081290484156903 0.182375413337471 -0.132965608229548 -0.111412524574339 0.097369479031693 0.035827570552802 0.145296391108207 - 1 ( 1) 0.290319418596824 -0.355101697244178 -0.195483687939485 0.089253975540490 0.111906577644966 -0.052468291087489 0.007063880829657 0.053524883780510 - 2 ( 2) -0.020251648464853 0.114018177637330 -0.330948076236124 -0.026969664874087 -0.047680635754055 0.002954574311996 0.023036168655035 0.022269252087153 - 3 ( 3) 0.053575003693320 -0.046275685333360 0.062570805427440 0.126634248673729 0.021823570058492 -0.073041147581283 0.123122060101443 -0.024982765106701 - 4 ( 4) 0.108250391463397 -0.189582306240205 0.068833080026158 -0.026149103717829 -0.069884900353214 0.059777814714757 -0.085035002785330 -0.160657509855618 - 5 ( 5) 0.184081665211506 -0.103758544776384 -0.200154318832900 -0.187922946419700 -0.209511444558549 0.260300978314684 0.046744000145545 -0.177120023781320 - 6 ( 6) 0.199017269347401 -0.300363592766360 0.039032864251850 -0.211934308639209 -0.373746128599209 0.246173446578513 -0.088804492492525 -0.152330861903053 - 7 ( 7) 0.131382623579730 -0.205155573655436 0.144074343787372 -0.085663127206753 0.071555382882855 -0.058776061968475 -0.135416778888456 -0.066898800708964 - 8 ( 8) -0.009463974654970 -0.287704256041784 -0.034118476608667 0.009088561884081 0.159563309997691 0.003194809417927 0.165339329811017 -0.019467037122092 - 9 ( 9) -0.752595085405934 -0.407599814697426 -0.013335204082544 0.104970388574937 -0.099414464693028 -0.164701513787539 0.119365782637533 -0.060642149815360 - 10 ( 10) -0.407764812896548 0.103074070124339 -0.026715524330775 0.028474921555457 -0.166187435670499 0.165181146636963 0.000537274634939 0.089463592314123 - 11 ( 11) -0.014699939718689 -0.027191632790899 -0.536758464228765 -0.060198605814611 -0.003752747080971 -0.140137237487217 -0.793676753432215 -0.023818620985176 - 12 ( 12) 0.105031289209631 0.028629762470519 -0.060012002091053 -0.502055665304011 -0.569908767277433 -0.460787650890659 0.137174702689160 0.177714007345494 - 13 ( 13) -0.099662007732427 -0.166075071459377 -0.003377773882307 -0.569971034308854 0.011268687989791 0.544506498304960 -0.058187024925521 0.387722136139957 - 14 ( 14) -0.164685775113945 0.165061640212007 -0.140335737016298 -0.460713450937254 0.544540435245960 -0.384665084881632 0.175449475943608 -0.367986974624171 - 15 ( 15) 0.119393286070675 0.000564762087953 -0.793718249729391 0.137179285345452 -0.058176599332438 0.175419521217404 0.279671793709470 0.036807074517096 - 16 ( 16) -0.060714155763421 0.089462498984948 -0.023762234374655 0.177900542504308 0.387948733184808 -0.368155579588646 0.036764546159351 0.654065521029373 - - File 101 DPD File2: Mu_XBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 17) -0.967120657469518 -0.602391294936044 -0.152652640435461 -0.058361927492547 -0.024740591867085 -0.015106272055333 0.059878127114196 - 1 ( 18) -0.602793304572963 0.826263324796578 0.141094030213565 0.069860583274008 -0.000289579047727 -0.002295119132790 -0.089827124320983 - 2 ( 19) -0.153721165959081 0.141256485178183 -0.968082177872211 0.078653057753441 -0.044774527375754 0.099819762285358 0.063587790662740 - 3 ( 20) -0.055677111448308 0.071551578650687 0.077420980084544 -0.485138804836702 -0.007559288151014 -0.046059722809091 0.824278813468377 - 4 ( 21) -0.024476444321644 -0.000632410783098 -0.044830459574671 -0.007240763340353 -0.736599004289162 -0.572808638756534 -0.062115377444346 - 5 ( 22) -0.015082615500693 -0.001942148954970 0.099689790094714 -0.046124777620828 -0.572814057078788 0.630375866157440 -0.003606497591712 - 6 ( 23) 0.059363042564653 -0.089084246596521 0.063522322067345 0.824138058268881 -0.062103193632063 -0.003586674805192 0.362065934638487 - - DPD File2: Mu_XBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_XBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) -0.003668395164058 -0.012812340529334 -0.001337111706218 -0.007920718801669 0.001761778294860 0.016365712004270 0.051054042616886 0.001979900361946 -0.005860452804901 - 1 ( 1) 0.002904129735836 -0.009114525306033 0.007345990173883 -0.014300508582521 0.054397307730564 0.022338037821882 0.021941001325426 -0.010908324600333 -0.016298727678668 - 2 ( 2) -0.014305442204270 -0.079536039926766 0.019756610824839 -0.027454019809223 0.114064822802053 0.079229808680082 0.174948039174351 0.013424645237613 -0.045328208577111 - 3 ( 3) 0.052007604863682 -0.106629324681486 -0.044958117086248 -0.078294246915119 -0.367479755158752 0.020072586717323 0.115781134493640 -0.020891673410518 0.036246597792518 - 4 ( 4) -0.124961544988002 0.326212153150570 0.010766017795679 0.041212943876316 -0.155070909727322 -0.189023940301894 0.076874871550794 -0.032453161982119 -0.013380509709656 - 5 ( 5) 0.180095294151150 0.579062307145905 -0.172539300504769 -0.139292422077881 -0.231709007833163 -0.115497363143956 -0.158804526490874 -0.075761749266195 -0.071037125205314 - 6 ( 6) -0.123377316293158 0.104939753760444 0.122524580866587 -0.181961394181464 -0.054074068058304 0.207140461592582 -0.084213325022535 -0.308103328480874 0.359693069165462 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.002085156106206 0.000059291662299 0.002287748098956 -0.014766853417408 -0.019569389367845 0.014342971444617 -0.000483536236549 0.017314841764266 - 1 ( 1) 0.002112774960784 -0.002647316784143 0.000937736014674 -0.008420614209928 -0.006064673394157 0.002238507419162 -0.002123009629868 0.035847671785285 - 2 ( 2) 0.001215967931758 0.008462110518167 0.023566212884379 -0.031604697081243 -0.031684186166538 0.016612052540392 -0.003564663973458 0.039403384020572 - 3 ( 3) -0.012699188161485 0.016172635085517 -0.016008852147584 0.010399511675371 0.028198959593681 -0.017589083160642 0.000699359498156 0.036282167278252 - 4 ( 4) 0.034830369958189 -0.036073917353660 -0.059002275292758 0.042425158516822 -0.040569487902816 0.008074879953063 0.109302644974288 0.035368213774811 - 5 ( 5) -0.008109915619857 -0.007340519158024 -0.020961938445191 -0.053371259418806 -0.020323352504355 0.034316814447721 -0.051450674614950 0.100364893652754 - 6 ( 6) 0.097005930977323 -0.056761829111358 -0.310471226792319 0.042900360171033 -0.078182441016816 0.012660572296488 0.087433359785526 0.018433272732327 - - File 101 DPD File2: Mu_XBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.002903418561655 0.138880540119231 0.090302463919192 0.043098424525052 -0.060371299724687 0.047706346061174 0.131067706490916 - 1 ( 8) 0.178959020112772 0.013391618501740 0.023852805982266 -0.559515229352336 0.013655867412104 -0.064438423280156 -0.071734784096736 + 0 4.840179409535059 -1.335693251870519 0.000000000000000 + 1 -1.335693251870519 7.807744666262625 0.000000000000000 + 2 0.000000000000000 0.000000000000000 3.219925749426939 + + alpha_(0.050) = 5.289283275075 a.u. Computing Mu_X-Perturbed Wave Function (0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 3.897497843138 - 1 4.744050067065 2.301e-01 - 2 5.331338763920 1.305e-01 - 3 5.425069476924 4.774e-02 - 4 5.452930887262 3.391e-02 - 5 5.459870412212 7.141e-03 - 6 5.460297015211 3.297e-03 - 7 5.460032978601 5.526e-04 - 8 5.460110875348 1.738e-04 - 9 5.460102757003 2.744e-05 - 10 5.460106767747 7.558e-06 - 11 5.460107299040 1.235e-06 - 12 5.460107689632 4.082e-07 - 13 5.460107917135 1.259e-07 + 0 3.897497820258 + 1 4.744050038562 2.301e-01 + 2 5.331338729757 1.305e-01 + 3 5.425069441208 4.774e-02 + 4 5.452930851649 3.391e-02 + 5 5.459870376481 7.141e-03 + 6 5.460296979469 3.297e-03 + 7 5.460032942865 5.526e-04 + 8 5.460110839610 1.738e-04 + 9 5.460102721265 2.744e-05 + 10 5.460106732009 7.558e-06 + 11 5.460107263302 1.235e-06 + 12 5.460107653894 4.082e-07 + 13 5.460107881397 1.259e-07 ----------------------------------------- Converged Mu_X-Perturbed Wfn to 5.562e-08 Computing Mu_X-Perturbed Wave Function (-0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 3.484463832978 - 1 4.154243343428 1.758e-01 - 2 4.551861434734 7.802e-02 - 3 4.578596278640 1.757e-02 - 4 4.581350310971 9.306e-03 - 5 4.582407403020 1.569e-03 - 6 4.582349977275 6.235e-04 - 7 4.582320641178 7.788e-05 - 8 4.582326562226 2.435e-05 - 9 4.582326040800 4.064e-06 - 10 4.582326451579 9.792e-07 - 11 4.582326534569 1.343e-07 + 0 3.484463813738 + 1 4.154243320111 1.758e-01 + 2 4.551861407744 7.802e-02 + 3 4.578596251033 1.757e-02 + 4 4.581350283360 9.306e-03 + 5 4.582407375392 1.569e-03 + 6 4.582349949646 6.235e-04 + 7 4.582320613550 7.788e-05 + 8 4.582326534597 2.435e-05 + 9 4.582326013172 4.064e-06 + 10 4.582326423951 9.792e-07 + 11 4.582326506941 1.343e-07 ----------------------------------------- Converged Mu_X-Perturbed Wfn to 3.564e-08 - DPD File2: Mu_Y_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_Y_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 0.004641409835110 0.002169957593286 -0.005425736388965 -0.005885847436672 0.008519213051392 -0.043695060804685 0.013986430560158 -0.008632758121716 0.020056351945752 - 1 ( 1) -0.021814856087308 0.012109645879785 0.035192875338044 -0.036720070270018 -0.008738945183420 -0.009720970570657 -0.011254305670923 0.010206282181262 -0.001417226795729 - 2 ( 2) 0.006617659340561 0.022175519171118 0.004767482947551 -0.059492557049754 0.004692768550843 -0.127468056353564 0.011616781567253 0.035658013861293 0.000066578122203 - 3 ( 3) 0.052091876298202 -0.023149070981054 -0.124515382142319 0.065527861779396 0.079961854689444 -0.122934269882507 0.062415394678547 -0.090698245526601 0.098667392366561 - 4 ( 4) -0.416125636839188 0.206175883547457 0.266379275585421 0.203289574605711 0.145099770685294 0.020639941021559 0.123656765826462 0.007144563127225 0.054345345126867 - 5 ( 5) -0.140369823737215 -0.236326913724513 0.185455411258772 -0.277531975469137 -0.000121997818509 0.016704876296757 0.009124745168422 -0.179399326528870 0.200762342855732 - 6 ( 6) 0.537697771322392 -0.183930919246079 -0.504512505823224 -0.219342181613710 0.165939784386302 0.066472872377414 0.083092257421650 0.137342759954556 -0.017850263914839 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) -0.006971702799345 -0.002448299515161 0.014441222334199 0.003457588576406 0.004310628734255 -0.004382597207893 0.004323695627699 -0.003752748867194 - 1 ( 1) 0.036489004660467 0.015387325459297 0.010564228214495 -0.015922221835763 0.004644008911092 -0.014388600593819 -0.004066504708869 -0.010180222568402 - 2 ( 2) 0.006606799200176 0.001911145239829 0.124674121331493 -0.021022899754564 0.009863026825907 -0.032784247073080 -0.017571623063429 -0.011034666487809 - 3 ( 3) -0.086232317603336 -0.022086584537875 -0.040369803214777 0.009024133435461 0.009337969526306 0.037259188252856 0.078723060000886 -0.000119950319298 - 4 ( 4) 0.208897518132092 -0.083030053097680 -0.053087294535610 0.166418697649846 -0.162859526582361 -0.029750632097935 0.021098088601718 -0.056352445391457 - 5 ( 5) -0.038098502881454 0.077606295245946 -0.254044037293713 -0.062717945766235 0.104491403855741 0.047147175236482 0.079977041140462 0.006305313152844 - 6 ( 6) 0.135670948891278 -0.157149459007750 -0.041432839726248 0.084089993699909 -0.151673722641610 -0.236324150582000 -0.013958028582539 -0.091532396636580 - - File 101 DPD File2: Mu_Y_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.021779879964344 -0.053715134894321 0.258086034389571 -0.053597038903378 -0.277488617125164 0.212619779342422 -0.033032717196200 - 1 ( 8) -0.078829838905681 -0.043123210458974 0.367217446503735 0.103096648490322 -0.113208754045826 -0.304079832558140 0.017701454430382 - - DPD File2: Mu_YBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 2 - - File 101 DPD File2: Mu_YBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 0) -0.245979114433293 0.000069270114400 -0.004985975625800 0.009796700331278 -0.029476428145113 0.028032397671947 -0.036143720059110 - 1 ( 1) 0.000072630393671 0.166371827112234 0.003669790827270 0.012915808926508 -0.036426403189362 0.001353278440331 0.033907503687708 - 2 ( 2) -0.004964578776480 0.003670031297777 -0.041872656595771 -0.270101766040803 0.449921168542992 -0.191291789735918 0.020269460473358 - 3 ( 3) 0.009850667770804 0.012610817809531 -0.270334152355325 0.144888153268821 -0.280048358335299 -0.427636237491920 0.645517736236052 - 4 ( 4) -0.029674593672733 -0.036015351201604 0.450629561227747 -0.280223544414968 0.202952425720306 0.257492194849858 -0.280001664515105 - 5 ( 5) 0.028153818924687 0.001441109654008 -0.191436794845965 -0.427368765588009 0.254531198190410 -0.110435444839056 -0.120218053048152 - 6 ( 6) -0.036247458882310 0.034151303086285 0.019018531449397 0.643013279378398 -0.268989721042666 -0.120963647462985 0.184552064452794 - - File 101 DPD File2: Mu_YBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 7) -0.088410269912616 0.218913167861290 - 1 ( 8) 0.218396992182716 0.056681220517240 - - DPD File2: Mu_YBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 17 - Irrep: 1 row = 7 col = 7 - - File 101 DPD File2: Mu_YBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 2.444349188131268 0.256612975236022 0.389334368263401 0.474604601330911 -0.068577500975830 0.039824297915235 0.205159074839782 0.414778026710324 0.422505864804377 - 1 ( 1) 0.256589318465712 0.308539013249973 0.432782264805811 -0.037138519294430 0.327369806862194 -0.542241170504670 0.257436496502608 0.084269513052081 -0.179248928665486 - 2 ( 2) 0.382019410820457 0.433200492215391 1.672522316657512 0.104441581737488 -0.318359316006786 0.379622661650552 0.229523453038183 0.415805732774963 0.023170261284054 - 3 ( 3) 0.474142844256058 -0.035314029716711 0.103778064702057 -0.645979280959578 -0.053612244074797 -0.234477329883682 -0.044597031753598 -0.113664418635460 -0.447622878670056 - 4 ( 4) -0.064942647469335 0.326149672530146 -0.320515254098108 -0.055118524409847 0.033887006850347 -0.132134242545009 0.209690946141861 0.214400782853908 -0.399221648073379 - 5 ( 5) 0.041506830219179 -0.542374461862463 0.378449298371441 -0.233389685818413 -0.131388908972275 -0.046254779547204 -0.152118285949268 -0.575230041202313 0.659389591876989 - 6 ( 6) 0.208008191384506 0.256445648721622 0.227516851769515 -0.045830399764794 0.209467042981590 -0.152250255468962 0.056005942640002 0.066130413582023 -0.021154297060380 - 7 ( 7) 0.417144156004184 0.084064069333740 0.415988861002872 -0.113888578214718 0.214361358727989 -0.576008073539895 0.065945398749637 0.744097756219583 -0.078122281742109 - 8 ( 8) 0.420181754347048 -0.178720235211035 0.023351652715619 -0.446784034245043 -0.399136425281154 0.660101216049174 -0.020729793137964 -0.078044822477518 0.863466571244166 - 9 ( 9) 0.286193803238088 -0.212406542472154 -0.582577747203252 0.240315443819425 0.121801172228085 -0.313751948690984 0.100663864768333 -0.148753912764052 0.283461629779364 - 10 ( 10) 0.081553755901088 0.001684851757087 -0.334251153403098 -0.048142106883773 0.127009054232043 0.155289058322936 -0.172136796924465 0.238411911541980 -0.212190996480944 - 11 ( 11) -0.057830673704684 -0.100322636724829 0.001170561133579 -0.041875335942536 -0.156586753037169 0.286683683089172 -0.138920383641209 -0.189667911229864 0.497294751509581 - 12 ( 12) 0.085140072977138 -0.080043133786485 0.021103419269200 -0.137116500576078 -0.012493707467936 0.043303857655698 0.069212957205791 0.159092383881155 0.058224817911978 - 13 ( 13) 0.046513205458691 -0.018359578297577 0.004206804773277 -0.100105062664381 0.076314964540730 -0.109475411203794 0.136565868948566 0.054875138445501 -0.101019211995634 - 14 ( 14) 0.045425099116959 -0.044036259960927 -0.184069463981758 0.137807966621237 -0.025355258729859 0.036810161413642 -0.129037733760667 0.086577978433544 -0.055020463239792 - 15 ( 15) -0.018415300063098 0.061342954447875 -0.019984439242325 0.061336100111034 -0.163593076225745 -0.149970527577011 -0.208228540649325 -0.041914558635164 0.098242833281674 - 16 ( 16) 0.016905079164888 -0.036354695845114 -0.027253036374047 -0.024530094912644 0.038960057719431 -0.015861611514341 0.080915106290960 0.015832508794483 0.070262380831291 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) 0.288009539010244 0.085996111705064 -0.058926572795970 0.082823676110076 0.049358629997543 0.049855729524757 -0.017945598047383 0.018022938281475 - 1 ( 1) -0.213133590539330 0.000945617929635 -0.100923409669594 -0.080094750374424 -0.019272199383775 -0.044711829202620 0.061352867182108 -0.036829110742243 - 2 ( 2) -0.584670517817790 -0.336925136366636 0.000802676622580 0.022726818184656 0.003023452295892 -0.185958946959696 -0.019705776276318 -0.027790216670529 - 3 ( 3) 0.238816805312971 -0.048832133243080 -0.041168723727841 -0.137153409869420 -0.101125582345977 0.137642211699138 0.061536931600691 -0.024765487178330 - 4 ( 4) 0.121562771242712 0.127536868096957 -0.156543618244331 -0.012926949347710 0.077029496824520 -0.025476498024986 -0.163624071818058 0.039257556391358 - 5 ( 5) -0.312669767217978 0.154311510641926 0.287282209678735 0.044273467675219 -0.110346961400921 0.035915016612516 -0.150331718593209 -0.016216885265285 - 6 ( 6) 0.100086330198686 -0.171785025988492 -0.138810838985228 0.068757086311819 0.137187841363058 -0.129202769006348 -0.208383134962646 0.081217322156961 - 7 ( 7) -0.148081660388572 0.238715604676647 -0.189813389534209 0.158801161078903 0.054695977185406 0.087068332830177 -0.041988749988086 0.015645443518301 - 8 ( 8) 0.283499904082281 -0.212357060329785 0.497375662778779 0.058869030050483 -0.100903668858115 -0.055360831091743 0.098219285143408 0.070523432040634 - 9 ( 9) 1.217652398611895 0.745945221491475 0.168075321285281 -0.502857179487508 0.121817548226672 -0.283990354197258 0.107407066986865 -0.012324283581775 - 10 ( 10) 0.745680700959565 0.285557928738207 -0.123734236660478 -0.229542193330953 0.095623897628244 -0.145938201135961 0.072713744789425 -0.037594105268175 - 11 ( 11) 0.168100234293706 -0.123560534747691 0.284409103283828 0.007590078929805 0.031718452754215 -0.061257469722744 0.235858736464987 0.082957972947476 - 12 ( 12) -0.503226378759184 -0.229619613029511 0.008264970592028 0.292095539846016 0.096721047545451 0.213569178274736 -0.102809596296840 -0.040553713780232 - 13 ( 13) 0.121537658028334 0.095534635947984 0.032248811115752 0.096703571161055 -0.045385623827931 -0.132364109360371 -0.006950885065065 -0.091182281779958 - 14 ( 14) -0.284847825286175 -0.146187563402387 -0.061743263672894 0.213681271790011 -0.132443608024981 0.067409779761514 -0.027840326773005 0.072398174679046 - 15 ( 15) 0.107344712671304 0.072742298885737 0.235844002196829 -0.102685663296481 -0.006815336853837 -0.028098945982088 -0.120052699116432 0.029826063225521 - 16 ( 16) -0.012579955267038 -0.037656901046781 0.083330813728229 -0.040665372483826 -0.091244579760021 0.072383970705000 0.029689149723809 -0.203433020475404 - - File 101 DPD File2: Mu_YBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 17) 0.247010635186834 0.200621107624581 -0.516473236104790 0.028425244843617 -0.213581287431981 -0.066791462685183 -0.006108008429679 - 1 ( 18) 0.201070790083491 -0.206237119489769 -0.285817575680470 -0.013030660795349 -0.145540632195189 -0.009889333561196 0.021324193062793 - 2 ( 19) -0.519519669744653 -0.285351513314194 1.520565742266029 -0.053011071046062 0.608063170345297 0.124887572272220 0.013538781710400 - 3 ( 20) 0.028144517760482 -0.013618556647961 -0.051930735227434 0.059309473572253 -0.028545103327072 0.022308821481341 -0.192490354479617 - 4 ( 21) -0.211391106985992 -0.146411600690662 0.607345968429882 -0.027778918554083 0.344956510312580 0.179805601290539 0.008895350285654 - 5 ( 22) -0.066569807052643 -0.008410879654659 0.124289623990805 0.021917408684811 0.179786337560268 -0.188496778302937 -0.019043826826785 - 6 ( 23) -0.005980193864400 0.021158657019694 0.013485611036518 -0.192453586076112 0.008880365522181 -0.018918588524137 -0.135968381078112 - - DPD File2: Mu_YBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 0 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 17 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_YBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 0) 0.005238127939355 0.001976883222602 -0.005514607800532 -0.005781158785317 0.008380852698108 -0.042800683768626 0.013444908866235 -0.008431333871673 0.019480355148998 - 1 ( 1) -0.021395899333170 0.012025480910341 0.034214409880865 -0.035837483326024 -0.008511671751060 -0.009617190821483 -0.011071171106447 0.009527278541192 -0.001551911111134 - 2 ( 2) -0.001444952130964 0.020878480692040 0.009789702561667 -0.069102639208926 0.000336527955301 -0.132186954617236 0.008426186030877 0.026652526051496 0.004220620316392 - 3 ( 3) 0.046205148767099 -0.027330850246337 -0.110089684196487 0.081494231111398 0.085678229131108 -0.128125291219495 0.066100619483140 -0.089543398065126 0.104217597734945 - 4 ( 4) -0.391239378960097 0.190774582762471 0.228837321413042 0.192776746354395 0.136982035898924 0.023947294610633 0.113448481484661 0.015599827900253 0.045040439200372 - 5 ( 5) -0.147366692451607 -0.226661950268871 0.174786755767877 -0.279821439818098 0.021066489078128 0.007222991332976 0.001531162368372 -0.178521308365723 0.182574166263584 - 6 ( 6) 0.535801884753012 -0.148334477272607 -0.461778350079733 -0.205192181612709 0.151480920310003 0.064955339683643 0.072788816917276 0.131866811620773 -0.019674904396068 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 0) -0.006788983886016 -0.002256743154291 0.014045575100497 0.003408231412886 0.004239328193302 -0.004292338654270 0.004220294112597 -0.003732351208244 - 1 ( 1) 0.035318238979232 0.014718471696484 0.010254145738559 -0.015455942338531 0.004453263703467 -0.013870055798999 -0.004037871777041 -0.010007127089789 - 2 ( 2) 0.006047727856887 0.003826887753907 0.111388376681304 -0.018576319244726 0.010253634586396 -0.031311769291326 -0.014687049676103 -0.011932574684795 - 3 ( 3) -0.081160042757340 -0.013423195853802 -0.037007409566757 0.009205644264298 0.009897187661796 0.034268736670664 0.073599722778844 0.000022517555795 - 4 ( 4) 0.183152765295121 -0.081954484428987 -0.045243869825712 0.153681914334500 -0.148165709904062 -0.029724699323462 0.017380345091029 -0.050786736145642 - 5 ( 5) -0.040278934979729 0.073321008241805 -0.227199179538109 -0.058463827452587 0.092103788900754 0.046941846026135 0.073427012233709 0.006155797977514 - 6 ( 6) 0.155303588147638 -0.148031701026239 -0.035242952554158 0.075442033583184 -0.135720393506532 -0.220349071644332 -0.013200156556307 -0.084556171870878 - - File 101 DPD File2: Mu_YBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 7) -0.003710145248287 -0.060914893306251 0.238962937814392 -0.052917718111092 -0.250924340298294 0.197252099359623 -0.030446413512906 - 1 ( 8) -0.052681813534423 -0.025500356354845 0.343343674554680 0.098984179843932 -0.097145228052785 -0.278373901377175 0.018471591307045 - Computing Mu_Y-Perturbed Wave Function (0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 5.738315525526 - 1 7.335782083332 5.083e-01 - 2 9.406221170658 3.788e-01 - 3 10.037610206061 1.345e-01 - 4 10.247382315764 6.706e-02 - 5 10.259012157145 6.784e-03 - 6 10.262449002098 2.692e-03 - 7 10.261947950484 3.176e-04 - 8 10.262061458893 1.104e-04 - 9 10.262043910476 2.151e-05 - 10 10.262051323571 5.959e-06 - 11 10.262050018407 1.712e-06 - 12 10.262050038055 4.811e-07 - 13 10.262050309391 1.358e-07 + 0 5.738315487325 + 1 7.335782031794 5.083e-01 + 2 9.406221103406 3.788e-01 + 3 10.037610132488 1.345e-01 + 4 10.247382241491 6.706e-02 + 5 10.259012082380 6.784e-03 + 6 10.262448927249 2.692e-03 + 7 10.261947875633 3.176e-04 + 8 10.262061384037 1.104e-04 + 9 10.262043835618 2.151e-05 + 10 10.262051248713 5.959e-06 + 11 10.262049943549 1.712e-06 + 12 10.262049963197 4.811e-07 + 13 10.262050234533 1.358e-07 ----------------------------------------- Converged Mu_Y-Perturbed Wfn to 5.192e-08 Computing Mu_Y-Perturbed Wave Function (-0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 4.772069598932 - 1 5.807643810017 3.132e-01 - 2 6.751028913553 1.788e-01 - 3 6.836511410096 4.029e-02 - 4 6.853717351910 1.713e-02 - 5 6.855316374555 1.686e-03 - 6 6.855688020720 5.601e-04 - 7 6.855631166352 5.963e-05 - 8 6.855639523800 1.734e-05 - 9 6.855638906023 3.169e-06 - 10 6.855639407281 7.357e-07 - 11 6.855639458668 1.840e-07 + 0 4.772069570306 + 1 5.807643773546 3.132e-01 + 2 6.751028869707 1.788e-01 + 3 6.836511364803 4.029e-02 + 4 6.853717306488 1.713e-02 + 5 6.855316329081 1.686e-03 + 6 6.855687975235 5.601e-04 + 7 6.855631120868 5.963e-05 + 8 6.855639478315 1.734e-05 + 9 6.855638860538 3.169e-06 + 10 6.855639361797 7.357e-07 + 11 6.855639413184 1.840e-07 ----------------------------------------- Converged Mu_Y-Perturbed Wfn to 4.118e-08 - DPD File2: Mu_Z_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 17 - - File 101 DPD File2: Mu_Z_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) -0.010786264228414 0.051029121704462 0.002996774149433 -0.011801499651870 0.001272030346886 0.000196386795434 0.002982913344694 - 1 ( 1) -0.058609642121962 -0.012417796139005 -0.003971629071464 -0.009080237002261 -0.000121216581463 -0.000228819086477 -0.009373422044960 - 2 ( 2) -0.085132606748588 0.091652844255008 0.007546785428977 -0.142423347448774 0.006996614505584 0.002101811168650 -0.029373123871516 - 3 ( 3) 0.122069294830411 0.223131794757971 -0.087332576315278 0.050632809109524 0.042739585263729 -0.018430037199567 0.086614055537287 - 4 ( 4) -0.105541257237659 0.048893483939878 0.328998948954412 0.105191600674329 -0.242811437390245 0.170260520841805 0.054325773981782 - 5 ( 5) -0.265882703347047 0.058275008239648 -0.023416330950542 0.339635925104174 0.103800330057679 -0.114058298154265 0.058690866528260 - 6 ( 6) 0.007633905092236 0.022854129185239 -0.377212344992876 0.102347668346377 0.009619099480029 0.297095103069291 -0.012497510084535 - - File 101 DPD File2: Mu_Z_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 7) -0.147346254637977 0.175457599251846 -0.221105863739506 -0.029899668787416 0.165686765531293 0.115361651221695 -0.008355477139633 0.328221772363037 0.292080699285089 - 1 ( 8) -0.122245384883858 0.024589764276933 -0.167118540075035 -0.015807331066197 -0.058301204005773 -0.105293424698178 -0.203866359903554 0.286393937520464 0.189278216302534 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 7) -0.087279669307627 -0.126770969458137 -0.036329398090371 -0.242965083670574 0.132308978770409 0.116935105193752 0.002357402889865 -0.057494508064380 - 1 ( 8) -0.205975414883082 0.286653661282027 -0.077914698011428 -0.007558733849653 -0.292258580883692 -0.145533640541120 0.007846000757784 0.090356337534065 - - DPD File2: Mu_ZBAR_MI - DPD Parameters: - ------------------ - pnum = 0 qnum = 0 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 2 - Irrep: 1 row = 2 col = 7 - - File 101 DPD File2: Mu_ZBAR_MI - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 - ( 7) ( 8) - - 0 ( 0) -0.043806358682915 0.036060474291347 - 1 ( 1) -0.036237477781575 -0.050380116242469 - 2 ( 2) 0.528556746770748 0.015312702124508 - 3 ( 3) 0.017543923678878 -0.564770701806777 - 4 ( 4) 0.085770632436960 -0.070352835343137 - 5 ( 5) 0.252251823087040 0.175908232151893 - 6 ( 6) 0.061057351910789 0.095121683153407 - - File 101 DPD File2: Mu_ZBAR_MI - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) - - 0 ( 7) -0.044054911303692 -0.036479597188148 0.528364323021021 0.018654847207869 0.085504386016303 0.251918005496418 0.059561000066051 - 1 ( 8) 0.036061436666650 -0.050608041334673 0.015493437447702 -0.562766195904206 -0.071550710843464 0.175112950179454 0.095210468861442 - - DPD File2: Mu_ZBAR_AE - DPD Parameters: - ------------------ - pnum = 1 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 17 col = 7 - Irrep: 1 row = 7 col = 17 - - File 101 DPD File2: Mu_ZBAR_AE - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) 0.599492926068454 0.016944838892706 -0.049525458947445 0.100972101646860 -0.178580201317916 -0.094326226790730 -0.045747752473046 - 1 ( 1) -0.102945612454265 0.497784743168135 0.079284969103513 -0.089541103425930 0.095748352779551 0.042949245888694 0.100250345293626 - 2 ( 2) 0.313657864282678 -0.236278327193593 0.290961506691056 0.013419795139023 0.277336739028157 0.128348816527594 -0.035327401682059 - 3 ( 3) -0.120325246932748 -0.088559168096588 -0.285391167036956 -0.049891283647927 -0.018561032493180 -0.010548603734598 0.045552591895554 - 4 ( 4) -0.090292582314784 0.031988950580371 -0.030554195284676 -0.062944039614908 -0.035699351372253 -0.017818519853037 -0.131974121258885 - 5 ( 5) -0.142723810302741 0.223843815575300 0.027118601805173 0.024319772507460 0.028473030325133 0.007320473128220 -0.162219590507113 - 6 ( 6) -0.066985417428554 0.243676295820192 0.020129412595302 0.114008117757568 -0.012475078846407 0.011235954138604 -0.233936714026476 - 7 ( 7) -0.672868941014573 -0.001853137913258 -0.095220928752981 -0.058128752951532 -0.061065016378126 -0.043290454975610 0.019403773763283 - 8 ( 8) -0.435271824292404 0.058549264636269 -0.132116126673551 -0.111201788443037 -0.084825374255381 0.018801919983993 0.051091062194754 - 9 ( 9) 0.039944076142792 0.175340048204304 0.139163298391183 -0.022173411262302 0.000365321888076 -0.012754391850709 -0.034548335031130 - 10 ( 10) -0.303177384152470 -0.514088637801297 -0.056516981068241 0.034937349197032 -0.040321181711979 -0.017926771824824 0.053777709444741 - 11 ( 11) -0.027215380476777 0.034831442978919 0.033366345417381 -0.018102489789319 0.017132946322013 0.004201375461758 -0.011999983019332 - 12 ( 12) -0.308716830423595 -0.002817364559397 -0.037714334357995 -0.077607923453179 -0.025822473977857 0.002911149294168 -0.007333798880279 - 13 ( 13) -0.122329491946631 0.113531951746790 0.014740539498818 -0.054034515594087 0.003705871300308 -0.002998998703393 -0.047916671590856 - 14 ( 14) -0.097844812767393 -0.119315440427017 0.001431443364104 0.047036484965712 -0.015021374997424 0.001323142327006 0.021961897630373 - 15 ( 15) -0.003242762704112 0.016430756973336 0.055811805977365 -0.009331793122041 -0.005823288038054 -0.019372662648516 -0.008188850747307 - 16 ( 16) -0.036691573449809 0.103766648922279 -0.016680284523598 -0.061374143637529 -0.002170258576491 0.001091298232745 0.026462767426756 - - File 101 DPD File2: Mu_ZBAR_AE - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 17) 0.599673206543194 -0.100755441192651 0.312340768255710 -0.121534518275397 -0.089528060437883 -0.143020413138952 -0.068277166713965 -0.669216938408567 -0.432785404939106 - 1 ( 18) 0.016811442399988 0.497999273160634 -0.236022158446924 -0.088934910860619 0.031152603625810 0.223517733387474 0.243792834747102 -0.002285874876675 0.057750160684880 - 2 ( 19) -0.054551068563249 0.080127677031039 0.292433095703001 -0.284599762594789 -0.029521373761566 0.026960516165910 0.021943088460720 -0.096896288924728 -0.133502460318126 - 3 ( 20) 0.100205439115410 -0.090570563700851 0.011641370563030 -0.049740047665369 -0.062533218432455 0.025256562784904 0.114039395783473 -0.057387983610234 -0.110139453501674 - 4 ( 21) -0.179145836126790 0.095663211513461 0.278285576057699 -0.018385903862343 -0.036516237786086 0.029494908791227 -0.013231879855457 -0.061109904360320 -0.084500890845220 - 5 ( 22) -0.088930020057713 0.041950389692590 0.126039600513843 -0.011275186120817 -0.017324541743031 0.005886837587160 0.011661955654613 -0.043052363762371 0.018534681787938 - 6 ( 23) -0.046367109802360 0.100427766605754 -0.035408452333287 0.045412115032675 -0.131822569133561 -0.161975812725172 -0.233618389327920 0.019374625686624 0.051049671651539 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 17) 0.039213229385725 -0.301887571866682 -0.027587798967941 -0.310782234624041 -0.123514043038413 -0.097495949993232 -0.003206132237596 -0.036784223386116 - 1 ( 18) 0.175508318395969 -0.512538772152911 0.034872974324027 -0.001854331475939 0.112460124761863 -0.120158561923771 0.016429219182535 0.104420815518853 - 2 ( 19) 0.136546324988633 -0.058283433080614 0.033934775672094 -0.037272898076794 0.015312440224666 0.001543094727247 0.056028804958695 -0.016763238451767 - 3 ( 20) -0.022587878346372 0.034658264035243 -0.018470259443715 -0.077507240375755 -0.052906329790865 0.046550007700116 -0.009331013244774 -0.060946526943983 - 4 ( 21) 0.001480603013188 -0.040040927747327 0.016923073986649 -0.025750253055710 0.003770488485745 -0.014971027631638 -0.005882015048680 -0.002209269916138 - 5 ( 22) -0.011991899861056 -0.017653193736246 0.004311841191709 0.002852948800123 -0.002882273323938 0.001318147382386 -0.019472990322265 0.001097397339678 - 6 ( 23) -0.034687652231283 0.053755752203871 -0.011957696154911 -0.007261552125271 -0.047648650914988 0.021861283499441 -0.008169773885453 0.026609485621927 - - DPD File2: Mu_ZBAR_IA - DPD Parameters: - ------------------ - pnum = 0 qnum = 1 irrep = 1 - Irreps = 2 - - Row and column dimensions for DPD Block: - ---------------------------------------- - Irrep: 0 row = 7 col = 7 - Irrep: 1 row = 2 col = 17 - - File 101 DPD File2: Mu_ZBAR_IA - Matrix for Irrep 0 - ---------------------------------------- - - 0 1 2 3 4 5 6 - ( 17) ( 18) ( 19) ( 20) ( 21) ( 22) ( 23) - - 0 ( 0) -0.010554916755659 0.049876420573898 0.002868131496497 -0.011529104530428 0.001237149787546 0.000191586391733 0.002927833360426 - 1 ( 1) -0.057491848617137 -0.012072258559738 -0.003748387157603 -0.008809628945286 -0.000102120799468 -0.000222594325406 -0.009204858168159 - 2 ( 2) -0.092435044683543 0.095538180582262 0.006465723754298 -0.126155584644307 0.007032435063905 0.002018434039397 -0.025501099334259 - 3 ( 3) 0.121716623536949 0.227189413769623 -0.075531076121962 0.046623878970612 0.037795599498126 -0.017695536004526 0.080787720705450 - 4 ( 4) -0.098387534436561 0.051699209589097 0.306079029535805 0.095081922702044 -0.220904454633906 0.158337286753683 0.049394593539733 - 5 ( 5) -0.264029638921155 0.056168294123527 -0.025225503268925 0.308007962747410 0.097351706284990 -0.104944343436012 0.053238313840940 - 6 ( 6) 0.009713695460488 0.018659793520244 -0.355860592472699 0.095729372643219 -0.001010036289992 0.271500637316415 -0.012389694934422 - - File 101 DPD File2: Mu_ZBAR_IA - Matrix for Irrep 1 - ---------------------------------------- - - 0 1 2 3 4 5 6 7 8 - ( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8) - - 0 ( 7) -0.152104814879113 0.173064245419765 -0.209979889038834 -0.025241555989927 0.148773413966769 0.112503205191931 -0.000039883472180 0.318390965160762 0.278551639319158 - 1 ( 8) -0.132384728550883 0.009818044028748 -0.144205086396649 -0.007135571930757 -0.048549338357479 -0.096257754406129 -0.186421628046827 0.278587329658247 0.181735013184936 - - 9 10 11 12 13 14 15 16 - ( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) - - 0 ( 7) -0.075867988470636 -0.119266353293971 -0.031937968580510 -0.219144437870365 0.125984199883434 0.108400650481087 0.002831984539886 -0.051585836604385 - 1 ( 8) -0.193757392752857 0.286299204080862 -0.070610252120029 -0.003035970698664 -0.271792110127982 -0.130010374797647 0.007274638250739 0.084496042983219 - Computing Mu_Z-Perturbed Wave Function (0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 2.614115930525 - 1 3.092195768826 2.206e-01 - 2 3.459267106301 1.724e-01 - 3 3.649646516699 1.129e-01 - 4 3.822416602333 7.860e-02 - 5 3.839925750107 1.609e-02 - 6 3.853973881147 7.781e-03 - 7 3.854090296004 9.507e-04 - 8 3.854207730937 3.292e-04 - 9 3.854222035331 8.506e-05 - 10 3.854224222337 3.700e-05 - 11 3.854221851839 8.309e-06 - 12 3.854224651673 2.171e-06 - 13 3.854226054680 8.227e-07 - 14 3.854226505963 2.482e-07 + 0 2.614115931618 + 1 3.092195771017 2.206e-01 + 2 3.459267110483 1.724e-01 + 3 3.649646525735 1.129e-01 + 4 3.822416616094 7.860e-02 + 5 3.839925764121 1.609e-02 + 6 3.853973895386 7.781e-03 + 7 3.854090310243 9.507e-04 + 8 3.854207745172 3.292e-04 + 9 3.854222049564 8.506e-05 + 10 3.854224236569 3.700e-05 + 11 3.854221866070 8.309e-06 + 12 3.854224665904 2.171e-06 + 13 3.854226068911 8.227e-07 + 14 3.854226520194 2.482e-07 ----------------------------------------- Converged Mu_Z-Perturbed Wfn to 3.888e-08 Computing Mu_Z-Perturbed Wave Function (-0.100 E_h). Iter Pseudopolarizability RMS ---- -------------------- ----------- - 0 2.363605864642 - 1 2.728481089898 1.418e-01 - 2 2.946835851524 7.612e-02 - 3 2.962538849594 2.652e-02 - 4 2.968982359765 1.358e-02 - 5 2.968984131760 2.078e-03 - 6 2.969381253991 8.540e-04 - 7 2.969375834125 9.663e-05 - 8 2.969379153869 2.900e-05 - 9 2.969380346241 4.919e-06 - 10 2.969380589027 1.636e-06 - 11 2.969380826584 3.647e-07 + 0 2.363605865127 + 1 2.728481090782 1.418e-01 + 2 2.946835853501 7.612e-02 + 3 2.962538851719 2.652e-02 + 4 2.968982362025 1.358e-02 + 5 2.968984134019 2.078e-03 + 6 2.969381256253 8.540e-04 + 7 2.969375836388 9.663e-05 + 8 2.969379156131 2.900e-05 + 9 2.969380348504 4.919e-06 + 10 2.969380591289 1.636e-06 + 11 2.969380828846 3.647e-07 ----------------------------------------- Converged Mu_Z-Perturbed Wfn to 9.357e-08 Computing <_(0.100) tensor. - CC2 Dipole Polarizability [(e^2 a0^2)/E_h]: + CC2 Dipole Polarizability (Length Gauge) [(e^2 a0^2)/E_h]: ------------------------------------------------------------------------- Evaluated at omega = 0.100000 E_h (455.63 nm, 2.721 eV, 21947.46 cm-1) ------------------------------------------------------------------------- 0 1 2 - 0 4.881284211069687 -1.414615639247135 0.000000000000000 - 1 -1.414615639247135 8.148801293672877 0.000000000000000 - 2 0.000000000000000 0.000000000000000 3.339679326132262 + 0 4.881284181130383 -1.414615628273693 0.000000000000000 + 1 -1.414615628273693 8.148801239925143 0.000000000000000 + 2 0.000000000000000 0.000000000000000 3.339679334263044 - alpha_(0.100) = 5.456588276958 a.u. + alpha_(0.100) = 5.456588251773 a.u. ------------------------------- CC2 Polarizability @@ -2046,15 +868,16 @@ Total time: ----- ------ ---------------- 0.050 911.27 5.28928 0.100 455.63 5.45659 - -*** tstop() called on psinet at Mon May 15 15:34:41 2017 -Module time: - user time = 0.91 seconds = 0.02 minutes - system time = 0.97 seconds = 0.02 minutes - total time = 2 seconds = 0.03 minutes -Total time: - user time = 1.82 seconds = 0.03 minutes - system time = 1.37 seconds = 0.02 minutes - total time = 3 seconds = 0.05 minutes + Nuclear Repulsion Energy..............................................................PASSED + SCF Energy............................................................................PASSED + CC2 Energy............................................................................PASSED + Left-Right CC2 Overlap................................................................PASSED + Dipole Polarizability Tensor (911nm)..................................................PASSED + Dipole Polarizability (911nm).........................................................PASSED + Dipole Polarizability Tensor (456nm)..................................................PASSED + Dipole Polarizability (456nm).........................................................PASSED + + Psi4 stopped on: Thursday, 03 March 2022 12:37PM + Psi4 wall time for execution: 0:00:04.22 *** Psi4 exiting successfully. 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