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more debug. Opt does not work yet
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@diegoarmino
diegoarmino committed Oct 30, 2019
1 parent 69f3e6d commit c2e633d
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Showing 21 changed files with 234 additions and 239 deletions.
Binary file modified calc_deltas.bin
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4 changes: 4 additions & 0 deletions calc_deltas.f90
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Expand Up @@ -728,6 +728,10 @@ subroutine orient(qmcoords,at_numbers,atmass,ndf,nqmatoms,Ievout)


end subroutine




subroutine orient_nmodes(at_numbers,atmass,ndf,nqmatoms,Iev,nmodes)
implicit none
! ------------------------------------------------------------------
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Binary file modified formamide/cam-b3lyp-tz-solv/calc_deltas.bin
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp1.dat
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Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 2.01824843 0.31048713 0.00021992
1 -0.12006224 1.57865296 -0.00007889

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.091 0.934 0.000 2.175 -0.376 -0.000 -2.201 -0.453 -0.000 2.213 -2.276 0.001 3.814 0.587 0.000 -0.227 2.983 -0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
-0.000 -8.869 0.000 0.003 10.557 1.087 -2.236 -0.352 1.413 4.028 2.251 -3.745
-0.001 -4.764 0.000 0.002 9.173 9.139 -5.970 5.132 5.914 -3.827 -5.353 -0.579
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
-0.000501 373.075374
-3.805234 576.354701
-0.000058 654.706157
0.000645 1066.463580
1.654565 1077.001240
-7.532825 1304.861640
3.551802 1418.095810
-5.191762 1615.022820
-3.806642 1737.877140
7.929968 3046.281260
7.659140 3589.174090
-3.162766 3727.938690
-0.000556 373.075374
3.714750 576.354701
-0.000628 654.706157
0.000056 1066.463580
-1.124271 1077.001240
7.267767 1304.861640
-3.416560 1418.095810
5.540567 1615.022820
4.587023 1737.877140
-7.933978 3046.281260
-7.770480 3589.174090
2.915930 3727.938690

gradient frequency (cm-1)
-0.000594 373.075374
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27 changes: 13 additions & 14 deletions formamide/cam-b3lyp-tz-solv/disp2.dat
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Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.95391584 -0.45689661 -0.00006738
1 -0.12913674 -1.47462389 -0.00006528

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.077 -0.707 0.000 2.152 0.302 -0.000 -2.196 0.358 -0.000 2.411 2.198 0.000 3.692 -0.863 -0.000 -0.244 -2.787 -0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
0.000 -5.334 0.000 0.002 8.900 8.426 -5.479 4.830 5.526 -3.886 -5.444 -0.618
0.000 -8.433 0.001 0.003 10.380 2.097 -2.531 -0.406 1.940 4.085 2.516 -3.311
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
0.000121 373.075374
-0.269853 576.354701
-0.000104 654.706157
0.000116 373.075374
0.045805 576.354701
-0.000112 654.706157
0.000229 1066.463580
-0.002083 1077.001240
-0.193630 1304.861640
0.309580 1418.095810
-0.009050 1615.022820
0.305886 1737.877140
0.016231 3046.281260
-0.035273 3589.174090
-0.036337 3727.938690
0.083217 1077.001240
0.225717 1304.861640
0.021842 1418.095810
0.002844 1615.022820
0.612963 1737.877140
-0.021596 3046.281260
0.098863 3589.174090
0.183800 3727.938690

gradient frequency (cm-1)
-0.000450 373.075374
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp3.dat
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Original file line number Diff line number Diff line change
Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.32917625 -0.61745600 0.89411701
1 -0.16542378 1.57167546 0.40191083

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.207 1.119 -0.145 2.068 -0.301 0.019 -1.954 -0.604 0.034 2.544 -1.357 -1.514 2.512 -1.167 1.690 -0.313 2.970 0.760
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
-0.325 -9.392 1.910 -0.825 8.142 0.958 -0.935 0.999 -0.042 3.664 0.718 -2.643
-0.325 -3.666 1.909 -0.825 8.611 9.661 -6.179 3.605 5.753 -3.462 -1.317 1.749
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
-0.325414 373.075374
-4.328038 576.354701
1.909258 654.706157
-0.827042 1066.463580
-0.760514 1077.001240
-7.661641 1304.861640
4.852760 1418.095810
-3.840688 1615.022820
-5.261384 1737.877140
7.565659 3046.281260
6.126273 3589.174090
-2.060868 3727.938690
-0.325551 373.075374
4.813142 576.354701
1.908671 654.706157
-0.827178 1066.463580
-1.686187 1077.001240
7.789725 1304.861640
-3.626271 1418.095810
4.014372 1615.022820
4.425954 1737.877140
-7.568692 3046.281260
-3.734088 3589.174090
5.244604 3727.938690

gradient frequency (cm-1)
0.001734 373.075374
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp4.dat
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Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.65271963 0.24465579 0.92470218
1 -0.04781183 -1.29580700 0.57128306

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.156 -0.704 -0.159 2.303 0.353 -0.002 -2.314 0.361 0.025 3.553 -0.281 -1.316 3.123 0.462 1.747 -0.090 -2.449 1.080
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
-0.447 -6.024 1.751 -1.169 9.222 9.214 -6.166 3.030 5.785 -3.217 0.397 -1.627
-0.447 -9.549 1.752 -1.169 9.484 3.242 -2.800 0.867 1.911 3.438 -2.037 -0.092
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
-0.446814 373.075374
-0.959855 576.354701
1.750816 654.706157
-1.170936 1066.463580
0.319724 1077.001240
0.594170 1304.861640
-0.377359 1418.095810
-1.808951 1615.022820
0.564664 1737.877140
0.684841 3046.281260
5.805274 3589.174090
-1.045279 3727.938690
-0.446766 373.075374
-1.070404 576.354701
1.750917 654.706157
-1.171176 1066.463580
-0.812663 1077.001240
1.370902 1304.861640
-0.246905 1418.095810
1.276166 1615.022820
0.584019 1737.877140
-0.669063 3046.281260
-4.453685 3589.174090
3.403273 3727.938690

gradient frequency (cm-1)
0.000102 373.075374
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp5.dat
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Original file line number Diff line number Diff line change
Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.96795865 -0.36378881 -0.00001102
1 -0.10780335 -1.58529778 -0.00005078

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.093 -0.811 0.000 2.098 0.334 -0.000 -2.126 0.405 -0.000 2.187 2.275 0.000 3.719 -0.687 -0.000 -0.204 -2.996 -0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
0.000 -4.793 0.000 0.002 8.821 8.610 -5.636 4.882 5.513 -4.090 -5.474 -0.559
0.000 -8.425 0.001 0.002 10.200 1.501 -2.221 -0.454 1.416 4.286 2.409 -3.645
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
0.000060 373.075374
0.270969 576.354701
-0.000054 654.706157
0.000133 1066.463580
-0.081107 1077.001240
-0.009929 1304.861640
0.152090 1418.095810
0.042430 1615.022820
0.293202 1737.877140
-0.188490 3046.281260
-0.066110 3589.174090
0.022604 3727.938690
0.000064 373.075374
0.053777 576.354701
-0.000042 654.706157
0.000112 1066.463580
-0.096866 1077.001240
-0.370188 1304.861640
0.332523 1418.095810
-0.045057 1615.022820
0.088700 1737.877140
0.179608 3046.281260
-0.007599 3589.174090
-0.149540 3727.938690

gradient frequency (cm-1)
-0.000531 373.075374
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp6.dat
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Original file line number Diff line number Diff line change
Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.97710838 -0.37082969 -0.00019176
1 -0.06730677 -1.58132564 0.00000956

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.152 -0.850 0.000 2.095 0.336 0.000 -2.087 0.430 -0.000 2.229 2.319 -0.000 3.736 -0.701 -0.000 -0.127 -2.988 0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
0.000 -4.669 0.000 0.002 8.723 8.808 -5.790 4.856 5.258 -3.999 -5.583 -0.540
0.000 -8.450 0.000 0.002 10.118 1.483 -2.212 -0.625 0.980 4.200 2.460 -3.709
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
0.000291 373.075374
0.395266 576.354701
-0.000225 654.706157
-0.000018 1066.463580
-0.179392 1077.001240
0.188120 1304.861640
-0.002187 1418.095810
0.016199 1615.022820
0.038089 1737.877140
-0.097393 3046.281260
-0.174499 3589.174090
0.041844 3727.938690
0.000299 373.075374
0.028672 576.354701
-0.000206 654.706157
-0.000022 1066.463580
-0.178855 1077.001240
-0.388581 1304.861640
0.340672 1418.095810
-0.216060 1615.022820
-0.347091 1737.877140
0.092974 3046.281260
0.042456 3589.174090
-0.213579 3727.938690

gradient frequency (cm-1)
0.001954 373.075374
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27 changes: 13 additions & 14 deletions formamide/cam-b3lyp-tz-solv/disp7.dat
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Original file line number Diff line number Diff line change
Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 1.96480714 -0.42821018 -0.00003255
1 -0.13103456 -1.50226679 -0.00009430

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.091 -0.751 0.000 2.139 0.312 -0.000 -2.171 0.379 -0.000 2.359 2.236 0.000 3.713 -0.809 -0.000 -0.248 -2.839 -0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
0.000 -5.148 0.000 0.002 8.883 8.552 -5.537 4.844 5.509 -3.900 -5.487 -0.593
0.000 -8.457 0.001 0.003 10.333 1.919 -2.398 -0.459 1.713 4.100 2.494 -3.442
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
0.000086 373.075374
-0.083951 576.354701
0.000084 373.075374
0.021874 576.354701
-0.000064 654.706157
0.000287 1066.463580
-0.019393 1077.001240
-0.067443 1304.861640
0.251086 1418.095810
0.004702 1615.022820
0.289568 1737.877140
0.001463 3046.281260
-0.078810 3589.174090
-0.011108 3727.938690
0.000281 1066.463580
0.035767 1077.001240
0.048024 1304.861640
0.155564 1418.095810
-0.049853 1615.022820
0.386077 1737.877140
-0.006921 3046.281260
0.076630 3589.174090
0.053025 3727.938690

gradient frequency (cm-1)
-0.008111 373.075374
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29 changes: 14 additions & 15 deletions formamide/cam-b3lyp-tz-solv/disp8.dat
View file
Original file line number Diff line number Diff line change
Expand Up @@ -325,31 +325,30 @@ NEW INERTIA TENSOR EIGENVALUES
1 2.00564838 -0.31386741 -0.00039455
1 -0.03968049 -1.55477028 0.00004581

ROTATING NORMAL MODES
Coords of ground state
-0.143 -0.770 0.000 2.150 0.315 -0.000 -2.151 0.389 0.000 2.313 2.219 0.000 3.734 -0.746 0.000 -0.074 -2.857 -0.000
Coords of excited state
-0.131 -0.876 0.000 2.088 0.350 0.000 -2.096 0.429 -0.000 2.095 2.284 0.000 3.790 -0.593 -0.001 -0.075 -2.938 0.000
Coords of delta
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Normal coords of ground state
0.000 -5.064 0.000 0.002 8.902 8.620 -5.788 4.839 5.220 -3.902 -5.408 -0.582
0.000 -8.479 0.001 0.002 10.297 1.871 -2.553 -0.409 1.327 4.107 2.417 -3.495
Normal coords of excited state
0.001 -4.561 -0.000 0.002 8.833 8.744 -5.882 4.882 5.354 -3.854 -5.480 -0.614
0.001 -8.459 0.000 0.002 10.154 1.259 -2.230 -0.477 0.997 4.053 2.262 -3.836
Displacements in adimensional normal cartesian coordinates
LMXg-LMXex frequency (cm-1)
0.000499 373.075374
0.503075 576.354701
-0.000496 654.706157
-0.000039 1066.463580
-0.068814 1077.001240
0.123983 1304.861640
-0.093485 1418.095810
0.042521 1615.022820
0.134371 1737.877140
0.047523 3046.281260
-0.071603 3589.174090
-0.031841 3727.938690
0.000510 373.075374
0.019573 576.354701
-0.000476 654.706157
-0.000062 1066.463580
-0.142515 1077.001240
-0.612216 1304.861640
0.323345 1418.095810
-0.068180 1615.022820
-0.330046 1737.877140
-0.054120 3046.281260
-0.155204 3589.174090
-0.341227 3727.938690

gradient frequency (cm-1)
0.009585 373.075374
Expand Down
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