diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log b/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log index 343dba3..f65df4d 100644 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log +++ b/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log @@ -412,3 +412,32 @@ $end 1 4 0 2.295e-01 3.269e-01 0.0324 n n 2 6 0 7.237e-02 1.062e-01 -0.0163 n n 3 8 0 3.307e-02 5.038e-02 -0.0237 n n + 4 10 0 9.764e-03 1.503e-02 -0.0249 n n + 5 4 0 3.585e-03 5.826e-03 -0.0250 n n Subspace collapsed. + 6 6 0 1.670e-03 2.881e-03 -0.0250 n n + 7 8 0 6.626e-04 1.147e-03 -0.0251 n n + 8 10 0 2.423e-04 4.249e-04 -0.0251 n n + 9 4 0 1.017e-04 1.800e-04 -0.0251 n n Subspace collapsed. + 10 6 0 4.885e-05 8.885e-05 -0.0251 n n + 11 8 0 1.760e-05 3.231e-05 -0.0251 n n + 12 10 0 8.426e-06 1.553e-05 -0.0251 n n + 13 4 0 3.536e-06 6.719e-06 -0.0251 n n Subspace collapsed. + 14 6 0 2.256e-06 4.360e-06 -0.0251 n n + 15 8 1 7.233e-07 1.398e-06 -0.0251 n y + 16 10 2 3.876e-07 7.539e-07 -0.0251 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0251 a.u. (converged) + State 1: excitation energy = -0.0173 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.638e-01 5.209e-01 0.2327 n n Guess. + 1 4 0 1.900e-01 2.709e-01 0.0705 n n + 2 6 0 7.010e-02 1.088e-01 0.0292 n n + 3 8 0 3.723e-02 5.733e-02 0.0170 n n + 4 10 0 1.105e-02 1.792e-02 0.0152 n n diff --git a/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_39909.0 b/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_39909.0 deleted file mode 100644 index 28afb8a..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.inp_39909.0 +++ /dev/null @@ -1,27 +0,0 @@ -$comment -SF-ADC2 -$end - -$molecule -0 3 -C 0.000000 1.017702 0.000000 -C 1.017702 -0.000000 0.000000 -C -1.017702 0.000000 0.000000 -C -0.000000 -1.017702 0.000000 -H 0.000000 2.092429 0.000000 -H 2.092429 -0.000000 0.000000 -H -0.000000 -2.092429 0.000000 -H -2.092429 0.000000 0.000000 -$end - -$rem -JOBTYPE = sp -METHOD = ADC(2) -BASIS = aug-cc-pVTZ -MEM_TOTAL = 4000 -MEM_STATIC = 100 -SF_STATES = [2,2,0,0,0,0,0,0] -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -RPA = FALSE -$end diff --git a/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log b/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log index a44bf6d..baf24f2 100644 --- a/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log +++ b/D4h/spin-flip/SF-ADC/sf-adc2/AVTZ/CBD_sf_adc2_avtz.log @@ -413,3 +413,351 @@ $end 2 6 0 5.283e-02 8.149e-02 0.0038 n n 3 8 0 2.154e-02 3.549e-02 -0.0007 n n 4 10 0 3.147e-03 5.414e-03 -0.0012 n n + 5 4 0 8.269e-04 1.403e-03 -0.0012 n n Subspace collapsed. + 6 6 0 3.627e-04 6.544e-04 -0.0012 n n + 7 8 0 9.145e-05 1.555e-04 -0.0012 n n + 8 10 0 3.915e-05 7.005e-05 -0.0012 n n + 9 4 0 1.332e-05 2.300e-05 -0.0012 n n Subspace collapsed. + 10 6 0 6.917e-06 1.226e-05 -0.0012 n n + 11 8 0 1.412e-06 2.373e-06 -0.0012 n n + 12 10 1 6.592e-07 1.183e-06 -0.0012 n y + 13 4 2 2.199e-07 4.061e-07 -0.0012 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0012 a.u. (converged) + State 1: excitation energy = 0.0082 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.638e-01 5.209e-01 0.2327 n n Guess. + 1 4 0 1.880e-01 2.691e-01 0.0934 n n + 2 6 0 4.416e-02 6.476e-02 0.0644 n n + 3 8 0 1.853e-02 2.768e-02 0.0582 n n + 4 10 0 2.504e-03 3.553e-03 0.0580 n n + 5 4 0 7.811e-04 1.174e-03 0.0580 n n Subspace collapsed. + 6 6 0 1.861e-04 2.636e-04 0.0580 n n + 7 8 0 5.563e-05 8.212e-05 0.0580 n n + 8 10 0 2.224e-05 3.291e-05 0.0580 n n + 9 4 0 7.553e-06 1.117e-05 0.0580 n n Subspace collapsed. + 10 6 0 2.990e-06 4.240e-06 0.0580 n n + 11 8 0 8.939e-07 1.331e-06 0.0580 n n + 12 10 2 3.029e-07 4.333e-07 0.0580 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0580 a.u. (converged) + State 1: excitation energy = 0.0665 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 4.06128e-07 + + Total energy: -154.3955261739 a.u. + Excitation energy: -0.033673 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9632, V2^2 = 0.0368 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.5486 + 1 (B3g) A 1 (B3g) B -0.5486 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.68793e-07 + + Total energy: -154.3861058792 a.u. + Excitation energy: 0.222666 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9554, V2^2 = 0.0446 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B -0.5559 + 1 (B2g) A 1 (B2g) B -0.5559 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 4.33318e-07 + + Total energy: -154.3362708836 a.u. + Excitation energy: 1.578746 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9234, V2^2 = 0.0766 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.5662 + 1 (B2g) A 1 (B3g) B -0.5662 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.23297e-07 + + Total energy: -154.3277516716 a.u. + Excitation energy: 1.810565 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9433, V2^2 = 0.0567 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.5761 + 1 (B3g) A 1 (B2g) B 0.5761 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 2565.02 s wall 159618.85 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.690 -0.536 -0.507 -0.507 -0.385 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.566995 0.558938 + 2 C -0.566977 0.558856 + 3 C -0.566977 0.558856 + 4 C -0.566995 0.558938 + 5 H 0.566989 -0.058910 + 6 H 0.566983 -0.058884 + 7 H 0.566989 -0.058910 + 8 H 0.566983 -0.058884 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.7042 XY -0.0000 YY -21.7042 + XZ -0.0000 YZ 0.0000 ZZ -27.7380 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -108.4122 XXXY -0.0000 XXYY -45.3815 + XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\ThuMar2506:19:262021ThuMar2506:19:262021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@ + + Total job time: 159722.99s(wall), 2667.70s(cpu) + Thu Mar 25 06:19:26 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157753.out b/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157753.out deleted file mode 100644 index 034f64c..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157753.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2 -input file: 6-31+G_d/CBD_sf_adc2_6_31G_d.inp -output file: 6-31+G_d/CBD_sf_adc2_6_31G_d.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem39526 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem39526 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem39526 -workdir0: /mnt/beegfs/tmpdir/qchem39526 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39526/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem39526.0 -- /mnt/beegfs/tmpdir/qchem39526.-1 -rm -rf /mnt/beegfs/tmpdir/qchem39526 diff --git a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157754.out b/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157754.out deleted file mode 100644 index 47f62ff..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157754.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2 -input file: AVDZ/CBD_sf_adc2_avdz.inp -output file: AVDZ/CBD_sf_adc2_avdz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem39711 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem39711 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem39711 -workdir0: /mnt/beegfs/tmpdir/qchem39711 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39711/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem39711.0 -- /mnt/beegfs/tmpdir/qchem39711.-1 -rm -rf /mnt/beegfs/tmpdir/qchem39711 diff --git a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157755.out b/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157755.out deleted file mode 100644 index 1c5eb9d..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2/slurm-1157755.out +++ /dev/null @@ -1,47 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2 -input file: AVTZ/CBD_sf_adc2_avtz.inp -output file: AVTZ/CBD_sf_adc2_avtz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem39909 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem39909 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem39909 -workdir0: /mnt/beegfs/tmpdir/qchem39909 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39909/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE diff --git a/D4h/spin-flip/SF-ADC/sf-adc3/q_chem b/D4h/spin-flip/SF-ADC/sf-adc3/q_chem index 20e153c..5c273b0 100755 --- a/D4h/spin-flip/SF-ADC/sf-adc3/q_chem +++ b/D4h/spin-flip/SF-ADC/sf-adc3/q_chem @@ -7,6 +7,6 @@ #g09 cbutadiene_opt.com -qchem AVDZ/CBD_sf_adc3_avdz.inp AVDZ/CBD_sf_adc3_avdz.log +qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log diff --git a/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157759.out b/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157759.out deleted file mode 100644 index b8beb23..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157759.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc3 -input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp -output file: 6-31+G_d/CBD_sf_adc3_6_31G_d.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem40781 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem40781 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem40781 -workdir0: /mnt/beegfs/tmpdir/qchem40781 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40781/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem40781.0 -- /mnt/beegfs/tmpdir/qchem40781.-1 -rm -rf /mnt/beegfs/tmpdir/qchem40781 diff --git a/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157760.out b/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157760.out deleted file mode 100644 index 952bf7a..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc3/slurm-1157760.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc3 -input file: AVDZ/CBD_sf_adc3_avdz.inp -output file: AVDZ/CBD_sf_adc3_avdz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem40967 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem40967 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem40967 -workdir0: /mnt/beegfs/tmpdir/qchem40967 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40967/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem40967.0 -- /mnt/beegfs/tmpdir/qchem40967.-1 -rm -rf /mnt/beegfs/tmpdir/qchem40967