From ec45f9ae6446a63fb5189eb06aaac2b58a52c1ab Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Tue, 30 Mar 2021 07:49:22 +0200 Subject: [PATCH] D4h outputs --- .../EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp | 16 +- .../EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log | 638 +++++++++--------- .../EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp | 1 - D4h/spin-flip/EOM-SF-CCSD/q_chem | 5 +- .../AVDZ/CBD_eom_sf_cc2_3_avdz.log | 47 ++ 5 files changed, 382 insertions(+), 325 deletions(-) diff --git a/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp b/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp index 5d5dcfd..557d652 100644 --- a/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp +++ b/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp @@ -4,14 +4,14 @@ $end $molecule 0 3 -C -0.78248546 -0.67208001 0.00000000 -C 0.78248546 -0.67208001 0.00000000 -C -0.78248546 0.67208001 0.00000000 -C 0.78248546 0.67208001 0.00000000 -H -1.54227765 -1.43404123 -0.00000000 -H 1.54227765 -1.43404123 0.00000000 -H -1.54227765 1.43404123 0.00000000 -H 1.54227765 1.43404123 -0.00000000 +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 diff --git a/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log b/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log index 3fc6f6a..17e9c24 100644 --- a/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log +++ b/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp -qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ +qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Feb 8 11:30:41 2021 + Q-Chem begins on Mon Mar 29 14:00:32 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem32997// + Scratch files written to /mnt/beegfs/tmpdir/qchem4989// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -98,14 +98,14 @@ $end $molecule 0 3 -C -0.78248546 -0.67208001 0.00000000 -C 0.78248546 -0.67208001 0.00000000 -C -0.78248546 0.67208001 0.00000000 -C 0.78248546 0.67208001 0.00000000 -H -1.54227765 -1.43404123 -0.00000000 -H 1.54227765 -1.43404123 0.00000000 -H -1.54227765 1.43404123 0.00000000 -H 1.54227765 1.43404123 -0.00000000 +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 @@ -122,18 +122,18 @@ $end Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- - 1 C 0.7824854600 0.6720800100 -0.0000000000 - 2 C -0.7824854600 0.6720800100 0.0000000000 - 3 C 0.7824854600 -0.6720800100 -0.0000000000 - 4 C -0.7824854600 -0.6720800100 0.0000000000 - 5 H 1.5422776500 1.4340412300 -0.0000000000 - 6 H -1.5422776500 1.4340412300 0.0000000000 - 7 H 1.5422776500 -1.4340412300 -0.0000000000 - 8 H -1.5422776500 -1.4340412300 0.0000000000 + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 98.83857161 hartrees + Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVDZ There are 56 shells and 128 basis functions @@ -148,24 +148,24 @@ $end Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) - C ( 2) 1.564971 - C ( 3) 1.344160 2.062983 - C ( 4) 2.062983 1.344160 1.564971 - H ( 5) 1.076043 2.446448 2.238980 3.136920 - H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 - H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 - H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + C ( 2) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) - H ( 8) 3.084555 + H ( 8) 2.959141 A cutoff of 1.0D-14 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) - Smallest overlap matrix eigenvalue = 1.04E-05 + Smallest overlap matrix eigenvalue = 1.01E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000022 hartrees + Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -184,24 +184,24 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -155.1272444610 2.75e-02 - 2 -153.5858978649 1.86e-03 - 3 -153.6286839895 4.87e-04 - 4 -153.6322968740 1.29e-04 - 5 -153.6324879919 4.28e-05 - 6 -153.6325264875 1.94e-05 - 7 -153.6325378061 6.36e-06 - 8 -153.6325391742 1.13e-06 - 9 -153.6325392120 2.55e-07 - 10 -153.6325392146 6.10e-08 - 11 -153.6325392181 1.46e-08 - 12 -153.6325392170 2.62e-09 - 13 -153.6325392180 4.72e-10 Convergence criterion met + 1 -155.1837102405 2.76e-02 + 2 -153.6253389530 1.86e-03 + 3 -153.6672710111 4.83e-04 + 4 -153.6707407376 1.39e-04 + 5 -153.6709495457 4.22e-05 + 6 -153.6709880131 1.91e-05 + 7 -153.6709992271 5.81e-06 + 8 -153.6710003745 9.87e-07 + 9 -153.6710004049 1.90e-07 + 10 -153.6710004049 3.37e-08 + 11 -153.6710004055 7.08e-09 + 12 -153.6710004052 1.31e-09 + 13 -153.6710004055 2.06e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 6.02s wall 6.00s - = 2.017753801 - SCF energy in the final basis set = -153.6325392180 - Total energy in the final basis set = -153.6325392180 + SCF time: CPU 8.16s wall 8.00s + = 2.017345498 + SCF energy in the final basis set = -153.6710004055 + Total energy in the final basis set = -153.6710004055 ------------------------------------------------------------------------------ @@ -238,79 +238,79 @@ $end Alpha MOs, Unrestricted -- Occupied -- --11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 - 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g +-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- - 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 - 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au - 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 - 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag - 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 - 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u - 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 - 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g - 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 - 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u - 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 - 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u - 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 - 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g - 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 - 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u - 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 - 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u - 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 - 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g - 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 - 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g - 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 - 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g - 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 - 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u - 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 - 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u - 4.434 - 23 B1g + 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u + 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 + 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag + 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 + 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag + 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 + 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g + 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 + 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u + 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 + 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u + 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 + 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g + 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 + 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u + 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 + 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au + 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 + 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag + 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 + 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g + 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 + 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u + 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 + 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u + 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 + 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u + 4.440 + 32 Ag Beta MOs, Unrestricted -- Occupied -- --11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag - -0.693 -0.556 -0.534 -0.453 -0.382 - 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u +-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 -- - 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 - 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u - 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 - 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u - 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 - 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au - 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 - 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g - 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 - 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u - 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 - 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u - 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 - 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g - 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 - 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g - 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 - 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag - 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 - 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag - 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 - 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g - 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 - 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag - 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 - 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g - 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 - 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g - 3.601 3.663 4.444 - 23 B3u 23 B2u 23 B1g + 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 + 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag + 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 + 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g + 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 + 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u + 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 + 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u + 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 + 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag + 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 + 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g + 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 + 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g + 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 + 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u + 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 + 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u + 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 + 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag + 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 + 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag + 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 + 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag + 3.681 3.681 4.449 + 23 B3u 23 B2u 32 Ag Occupation and symmetry of molecular orbitals @@ -319,27 +319,27 @@ $end Ag B1g B2g B3g Au B1u B2u B3u All ------------------------------------------------------------------------ All molecular orbitals: - - Alpha 23 23 9 9 9 9 23 23 128 - - Beta 23 23 9 9 9 9 23 23 128 + - Alpha 32 14 9 9 4 14 23 23 128 + - Beta 32 14 9 9 4 14 23 23 128 ------------------------------------------------------------------------ Alpha orbitals: - - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Frozen occupied 2 0 0 0 0 0 1 1 4 - Active occupied 3 1 1 1 0 1 2 2 11 - - Active virtual 19 21 8 8 9 8 20 20 113 + - Active virtual 27 13 8 8 4 13 20 20 113 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Beta orbitals: - - Frozen occupied 1 1 0 0 0 0 1 1 4 + - Frozen occupied 2 0 0 0 0 0 1 1 4 - Active occupied 3 1 0 0 0 1 2 2 9 - - Active virtual 19 21 9 9 9 8 20 20 115 + - Active virtual 27 13 9 9 4 13 20 20 115 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Import integrals: CPU 0.00 s wall 0.00 s - Import integrals: CPU 19.80 s wall 29.19 s + Import integrals: CPU 19.97 s wall 36.19 s - MP2 amplitudes: CPU 1.39 s wall 2.29 s + MP2 amplitudes: CPU 1.10 s wall 2.14 s Running a double precision version CCSD T amplitudes will be solved using DIIS. @@ -349,51 +349,59 @@ Running a double precision version ------------------------------------------------------------------------------ Energy (a.u.) Ediff Tdiff Comment ------------------------------------------------------------------------------ - -154.15301304 - 1 -154.16567505 1.27e-02 7.54e-01 - 2 -154.18070123 1.50e-02 9.35e-02 - 3 -154.18255010 1.85e-03 3.20e-02 - 4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps. - 5 -154.18499424 5.25e-04 8.08e-03 - 6 -154.18500988 1.56e-05 2.40e-03 - 7 -154.18500658 3.30e-06 5.73e-04 - 8 -154.18500803 1.45e-06 2.54e-04 - 9 -154.18500846 4.39e-07 6.51e-05 + -154.18700934 + 1 -154.20180107 1.48e-02 7.47e-01 + 2 -154.21582989 1.40e-02 9.01e-02 + 3 -154.21784507 2.02e-03 3.01e-02 + 4 -154.21967008 1.83e-03 1.38e-02 Switched to DIIS steps. + 5 -154.22008431 4.14e-04 6.79e-03 + 6 -154.22009515 1.08e-05 2.04e-03 + 7 -154.22009140 3.74e-06 4.69e-04 + 8 -154.22009210 6.91e-07 1.77e-04 + 9 -154.22009237 2.70e-07 4.02e-05 ------------------------------------------------------------------------------ - -154.18500846 CCSD T converged. + -154.22009237 CCSD T converged. End of double precision - SCF energy = -153.63253922 - MP2 energy = -154.15301304 - CCSD correlation energy = -0.55246925 - CCSD total energy = -154.18500846 + SCF energy = -153.67100041 + MP2 energy = -154.18700934 + CCSD correlation energy = -0.54909196 + CCSD total energy = -154.22009237 - CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes: + CCSD T1^2 = 0.0045 T2^2 = 0.2341 Leading amplitudes: Amplitude Orbitals with energies - 0.0353 1 (B1u) B -> 6 (B1u) B - -0.3824 0.8751 - -0.0251 1 (B1u) B -> 2 (B1u) B - -0.3824 0.1243 - -0.0139 1 (B3g) A -> 6 (B3g) A - -0.2403 1.0450 - -0.0123 1 (B3g) A -> 4 (B3g) A - -0.2403 0.6235 + -0.0343 1 (B1u) B -> 8 (B1u) B + -0.3848 0.8823 + -0.0237 1 (B1u) B -> 2 (B1u) B + -0.3848 0.1240 + 0.0109 1 (B2g) A -> 6 (B2g) A + -0.2893 1.0521 + -0.0109 1 (B3g) A -> 6 (B3g) A + -0.2893 1.0521 Amplitude Orbitals with energies - -0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B - -0.2403 -0.3824 0.2125 0.0466 - 0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A - -0.2403 -0.3824 0.0466 0.2125 - 0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B - -0.3824 -0.2403 0.2125 0.0466 - -0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A - -0.3824 -0.2403 0.0466 0.2125 + -0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B + -0.2893 -0.3848 0.2144 0.0749 + 0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A + -0.2893 -0.3848 0.0749 0.2144 + 0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B + -0.3848 -0.2893 0.2144 0.0749 + -0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A + -0.3848 -0.2893 0.0749 0.2144 + -0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B + -0.2893 -0.3848 0.2144 0.0749 + 0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A + -0.2893 -0.3848 0.0749 0.2144 + 0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B + -0.3848 -0.2893 0.2144 0.0749 + -0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A + -0.3848 -0.2893 0.0749 0.2144 Computing CCSD intermediates for later calculations in double precision Finished. - CCSD calculation: CPU 72.18 s wall 74.97 s + CCSD calculation: CPU 50.07 s wall 53.36 s Solving for EOMSF-CCSD Ag transitions. @@ -408,58 +416,60 @@ Running a double precision version ------------------------------------------------------------------------------ Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) ------------------------------------------------------------------------------ - 0 0 4 1.86e-01 3.3817 5.4213 - 1 0 6 4.67e-02 1.0862 2.7918 - 2 0 8 6.65e-03 0.1989 1.8678 - 3 0 10 9.80e-04 0.0357 1.7319 - 4 0 12 9.08e-05 0.0236 1.7253 - 5 1 14 9.29e-06 0.0205 1.7242* - 6 2 15 4.67e-06 0.0201* 1.7242* + 0 0 4 1.91e-01 2.9424 3.0534 + 1 0 6 4.28e-02 0.4923 0.7515 + 2 0 8 3.94e-03 -0.2731 0.1083 + 3 0 10 5.17e-04 -0.3491 0.0300 + 4 0 12 4.85e-05 -0.3534 0.0223 + 5 2 14 4.32e-06 -0.3547* 0.0200* Davidson procedure converged EOMSF transition 1/Ag - Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV. - R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06 + Total energy = -154.23312679 a.u. Excitation energy = -0.3547 eV. + R1^2 = 0.9589 R2^2 = 0.0411 Res^2 = 3.21e-06 Conv-d = yes Amplitude Transitions between orbitals - -0.6324 1 (B2g) A -> 1 (B2g) B - 0.5451 1 (B3g) A -> 1 (B3g) B - 0.4025 1 (B3g) A -> 2 (B3g) B - -0.2448 1 (B2g) A -> 2 (B2g) B + -0.5853 1 (B3g) A -> 1 (B3g) B + -0.5853 1 (B2g) A -> 1 (B2g) B + -0.3386 1 (B3g) A -> 2 (B3g) B + 0.3386 1 (B2g) A -> 2 (B2g) B + 0.1127 1 (B1u) A -> 4 (B1u) B Summary of significant orbitals: Number Type Irrep Energy - 14 Occ Alpha 1 (B2g) -0.3427 - 15 Occ Alpha 1 (B3g) -0.2403 - 17 Vir Beta 1 (B2g) 0.0466 - 27 Vir Beta 2 (B2g) 0.1643 - 19 Vir Beta 1 (B3g) 0.0923 - 32 Vir Beta 2 (B3g) 0.1989 + 14 Occ Alpha 1 (B2g) -0.2893 + 15 Occ Alpha 1 (B3g) -0.2893 + 10 Occ Alpha 1 (B1u) -0.5648 + 18 Vir Beta 1 (B2g) 0.0749 + 30 Vir Beta 2 (B2g) 0.1799 + 19 Vir Beta 1 (B3g) 0.0749 + 31 Vir Beta 2 (B3g) 0.1799 + 36 Vir Beta 4 (B1u) 0.3329 EOMSF transition 2/Ag - Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV. - R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06 + Total energy = -154.21935649 a.u. Excitation energy = 0.0200 eV. + R1^2 = 0.9417 R2^2 = 0.0583 Res^2 = 5.42e-06 Conv-d = yes Amplitude Transitions between orbitals - -0.6405 1 (B2g) A -> 1 (B2g) B - -0.5857 1 (B3g) A -> 1 (B3g) B - -0.3511 1 (B3g) A -> 2 (B3g) B - -0.2172 1 (B2g) A -> 2 (B2g) B + 0.5907 1 (B2g) A -> 1 (B2g) B + -0.5907 1 (B3g) A -> 1 (B3g) B + -0.3342 1 (B2g) A -> 2 (B2g) B + -0.3342 1 (B3g) A -> 2 (B3g) B Summary of significant orbitals: Number Type Irrep Energy - 14 Occ Alpha 1 (B2g) -0.3427 - 15 Occ Alpha 1 (B3g) -0.2403 - 17 Vir Beta 1 (B2g) 0.0466 - 27 Vir Beta 2 (B2g) 0.1643 - 19 Vir Beta 1 (B3g) 0.0923 - 32 Vir Beta 2 (B3g) 0.1989 + 14 Occ Alpha 1 (B2g) -0.2893 + 15 Occ Alpha 1 (B3g) -0.2893 + 18 Vir Beta 1 (B2g) 0.0749 + 30 Vir Beta 2 (B2g) 0.1799 + 19 Vir Beta 1 (B3g) 0.0749 + 31 Vir Beta 2 (B3g) 0.1799 Solving for EOMSF-CCSD B1g transitions. @@ -475,63 +485,63 @@ Running a double precision version ------------------------------------------------------------------------------ Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) ------------------------------------------------------------------------------ - 0 0 4 1.81e-01 1.9286 7.7655 - 1 0 6 5.12e-02 -0.6430 5.1313 - 2 0 8 1.49e-02 -1.4873 3.3806 - 3 0 10 2.57e-03 -1.5841 2.6992 - 4 0 12 2.80e-04 -1.5888 2.6389 - 5 1 14 2.92e-05 -1.5905* 2.6275 - 6 2 15 4.81e-06 -1.5905* 2.6254* + 0 0 4 2.14e-01 5.1492 5.4955 + 1 0 6 5.14e-02 2.4757 2.5303 + 2 0 8 4.00e-03 1.5769 1.8046 + 3 0 10 6.26e-04 1.4409 1.7489 + 4 0 12 8.16e-05 1.4271 1.7475 + 5 1 14 7.57e-06 1.4220 1.7470* + 6 2 15 2.41e-06 1.4216* 1.7470* Davidson procedure converged EOMSF transition 1/B1g - Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV. - R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06 + Total energy = -154.16784892 a.u. Excitation energy = 1.4216 eV. + R1^2 = 0.9034 R2^2 = 0.0966 Res^2 = 8.86e-07 Conv-d = yes Amplitude Transitions between orbitals - 0.8781 1 (B3g) A -> 1 (B2g) B - 0.3276 1 (B3g) A -> 2 (B2g) B - -0.1526 1 (B2g) A -> 1 (B3g) B - -0.1361 1 (B2g) A -> 2 (B3g) B + 0.5971 1 (B2g) A -> 1 (B3g) B + 0.5971 1 (B3g) A -> 1 (B2g) B + 0.2998 1 (B2g) A -> 2 (B3g) B + -0.2998 1 (B3g) A -> 2 (B2g) B Summary of significant orbitals: Number Type Irrep Energy - 14 Occ Alpha 1 (B2g) -0.3427 - 15 Occ Alpha 1 (B3g) -0.2403 - 17 Vir Beta 1 (B2g) 0.0466 - 27 Vir Beta 2 (B2g) 0.1643 - 19 Vir Beta 1 (B3g) 0.0923 - 32 Vir Beta 2 (B3g) 0.1989 + 14 Occ Alpha 1 (B2g) -0.2893 + 15 Occ Alpha 1 (B3g) -0.2893 + 18 Vir Beta 1 (B2g) 0.0749 + 30 Vir Beta 2 (B2g) 0.1799 + 19 Vir Beta 1 (B3g) 0.0749 + 31 Vir Beta 2 (B3g) 0.1799 EOMSF transition 2/B1g - Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV. - R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06 + Total energy = -154.15589239 a.u. Excitation energy = 1.7470 eV. + R1^2 = 0.9364 R2^2 = 0.0636 Res^2 = 3.94e-06 Conv-d = yes Amplitude Transitions between orbitals - 0.7478 1 (B2g) A -> 1 (B3g) B - 0.5280 1 (B2g) A -> 2 (B3g) B - 0.2041 1 (B3g) A -> 1 (B2g) B - -0.0846 1 (B2g) A -> 4 (B3g) B + -0.6130 1 (B3g) A -> 1 (B2g) B + 0.6130 1 (B2g) A -> 1 (B3g) B + 0.2951 1 (B3g) A -> 2 (B2g) B + 0.2951 1 (B2g) A -> 2 (B3g) B Summary of significant orbitals: Number Type Irrep Energy - 14 Occ Alpha 1 (B2g) -0.3427 - 15 Occ Alpha 1 (B3g) -0.2403 - 17 Vir Beta 1 (B2g) 0.0466 - 19 Vir Beta 1 (B3g) 0.0923 - 32 Vir Beta 2 (B3g) 0.1989 - 60 Vir Beta 4 (B3g) 0.6553 + 14 Occ Alpha 1 (B2g) -0.2893 + 15 Occ Alpha 1 (B3g) -0.2893 + 18 Vir Beta 1 (B2g) 0.0749 + 30 Vir Beta 2 (B2g) 0.1799 + 19 Vir Beta 1 (B3g) 0.0749 + 31 Vir Beta 2 (B3g) 0.1799 - EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s + EOMSF-CCSD calculation: CPU 59.82 s wall 70.95 s - Total ccman2 time: CPU 183.13 s wall 199.15 s + Total ccman2 time: CPU 133.11 s wall 165.34 s -------------------------------------------------------------- @@ -540,125 +550,125 @@ Running a double precision version Alpha MOs, Unrestricted -- Occupied -- --11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 - 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g +-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- - 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 - 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au - 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 - 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag - 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 - 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u - 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 - 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g - 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 - 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u - 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 - 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u - 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 - 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g - 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 - 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u - 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 - 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u - 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 - 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g - 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 - 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g - 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 - 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g - 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 - 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u - 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 - 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u - 4.434 - 23 B1g + 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u + 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 + 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag + 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 + 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag + 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 + 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g + 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 + 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u + 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 + 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u + 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 + 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g + 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 + 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u + 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 + 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au + 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 + 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag + 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 + 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g + 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 + 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u + 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 + 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u + 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 + 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u + 4.440 + 32 Ag Beta MOs, Unrestricted -- Occupied -- --11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag - -0.693 -0.556 -0.534 -0.453 -0.382 - 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u +-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -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 -- - 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 - 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u - 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 - 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u - 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 - 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au - 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 - 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g - 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 - 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u - 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 - 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u - 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 - 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g - 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 - 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g - 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 - 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag - 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 - 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag - 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 - 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g - 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 - 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag - 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 - 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g - 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 - 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g - 3.601 3.663 4.444 - 23 B3u 23 B2u 23 B1g + 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 + 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag + 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 + 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g + 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 + 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u + 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 + 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u + 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 + 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag + 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 + 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g + 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 + 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g + 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 + 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u + 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 + 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u + 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 + 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag + 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 + 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag + 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 + 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag + 3.681 3.681 4.449 + 23 B3u 23 B2u 32 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C 0.205349 0.579517 - 2 C 0.205349 0.579517 - 3 C 0.205349 0.579517 - 4 C 0.205349 0.579517 - 5 H -0.205349 -0.079517 - 6 H -0.205349 -0.079517 - 7 H -0.205349 -0.079517 - 8 H -0.205349 -0.079517 + 1 C 0.206717 0.581046 + 2 C 0.206716 0.581046 + 3 C 0.206716 0.581046 + 4 C 0.206717 0.581046 + 5 H -0.206716 -0.081046 + 6 H -0.206716 -0.081046 + 7 H -0.206716 -0.081046 + 8 H -0.206716 -0.081046 -------------------------------------------------------- - Sum of atomic charges = -0.000000 + Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) - -0.0000 + 0.0000 Dipole Moment (Debye) - X 0.0000 Y -0.0000 Z 0.0000 + X 0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) - XX -20.7234 XY -0.0000 YY -22.7866 - XZ 0.0000 YZ 0.0000 ZZ -28.1376 + XX -21.7353 XY -0.0000 YY -21.7353 + XZ -0.0000 YZ -0.0000 ZZ -27.9234 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 + 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 -134.1328 XXXY 0.0000 XXYY -32.2292 - XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000 - XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 - XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357 - XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 + XXXX -108.7160 XXXY -0.0000 XXYY -45.7452 + XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@ +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2914:03:282021MonMar2914:03:282021\0\\#,ProcedureUnspecified,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=-153.671\\@ - Total job time: 206.87s(wall), 190.57s(cpu) - Mon Feb 8 11:34:08 2021 + Total job time: 175.59s(wall), 142.65s(cpu) + Mon Mar 29 14:03:28 2021 ************************************************************* * * diff --git a/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp b/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp index ebbe576..b84edde 100644 --- a/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp +++ b/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.inp @@ -19,7 +19,6 @@ JOBTYPE = sp METHOD = eom-ccsd BASIS = aug-cc-pVTZ SCF_CONVERGENCE = 9 -MAX_SCF_CYCLES = 100 SF_STATES = [2,2,0,0,0,0,0,0] UNRESTRICTED = TRUE RPA = FALSE diff --git a/D4h/spin-flip/EOM-SF-CCSD/q_chem b/D4h/spin-flip/EOM-SF-CCSD/q_chem index fd0d69b..03da239 100755 --- a/D4h/spin-flip/EOM-SF-CCSD/q_chem +++ b/D4h/spin-flip/EOM-SF-CCSD/q_chem @@ -1,11 +1,12 @@ #!/bin/bash #SBATCH --job-name=EOM-SF-CCSD #SBATCH --nodes=1 -#SBATCH -n 4 +#SBATCH -n 8 #SBATCH -p q-chem +#SBATCH --mem=20000 #g09 cbutadiene_opt.com -qchem AVQZ/CBD_eom_sf_ccsd_avqz.inp AVQZ/CBD_eom_sf_ccsd_avqz.log +qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp AVTZ/CBD_eom_sf_ccsd_avtz.log diff --git a/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log index 139e1b4..c86feb5 100644 --- a/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log +++ b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log @@ -877,3 +877,50 @@ Itr|ConvR|ResNormR|NVecs|Comments 7| 0 |4.8E-06 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.26E-07; ||Res||=3.59E-06 8| 1 |8.9E-07 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.44E-07; ||Res||=1.16E-06 + + 9| 2 |4.3E-07 | 19 |Collapse current subspace +DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS +Excitation energies, hartree + 0 + 0 -0.015716 + 1 -0.010394 + + 2 lowest LOWSPIN roots of symmetry Ag : +Root 1 Conv-d yes Tot Ene= -154.235808062 hartree (Ex Ene -0.4276 eV), U0^2=0.000000, U1^2=0.938815, U2^2=0.056496 ||Res||=2.3E-07 +Right U1: + Value i -> a + -0.5807 5( B3g ) A -> 49( B3g ) B + 0.5807 4( B2g ) A -> 40( B2g ) B + 0.3354 5( B3g ) A -> 50( B3g ) B + 0.3354 4( B2g ) A -> 41( B2g ) B + +Root 2 Conv-d yes Tot Ene= -154.230486901 hartree (Ex Ene -0.2828 eV), U0^2=0.000000, U1^2=0.921664, U2^2=0.074389 ||Res||=6.3E-07 +Right U1: + Value i -> a + -0.5832 5( B3g ) A -> 49( B3g ) B + -0.5832 4( B2g ) A -> 40( B2g ) B + 0.3325 5( B3g ) A -> 50( B3g ) B + -0.3325 4( B2g ) A -> 41( B2g ) B + +Singles guess formation using Slater determinants: +State 1: 5 ->153 ( 0.4466) +State 2: 4 ->162 ( 0.4466) + +2 singly-excited guess vectors generated + +SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: +NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 +CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 +SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 + +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |1.8E-01 | 2 | + 1| 0 |4.4E-02 | 4 | + 2| 0 |1.2E-02 | 6 | \ No newline at end of file