From 0213103c15b95b4dfef499bf7bd6e87f25b9ed20 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 4 Dec 2020 10:06:02 -0500 Subject: [PATCH] Retranslate the Gaussian'94 format from the ACES format to remove negative exponents in ANO-VT-QZ --- .../gaussian/AL_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/AR_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/BE_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/B_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/CL_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/C_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/F_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/HE_ANO-VT-DZ_gaussian.txt | 28 +- .../gaussian/H_ANO-VT-DZ_gaussian.txt | 28 +- .../gaussian/LI_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/MG_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/NA_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/NE_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/N_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/O_ANO-VT-DZ_gaussian.txt | 88 ++- .../gaussian/P_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/SI_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/S_ANO-VT-DZ_gaussian.txt | 166 +++-- .../gaussian/AL_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/AR_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/BE_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/B_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/CL_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/C_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/F_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/HE_ANO-VT-QZ_gaussian.txt | 108 ++-- .../gaussian/H_ANO-VT-QZ_gaussian.txt | 100 ++- .../gaussian/LI_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/MG_ANO-VT-QZ_gaussian.txt | 378 ++++++------ .../gaussian/NA_ANO-VT-QZ_gaussian.txt | 413 +++++++------ .../gaussian/NE_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/N_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/O_ANO-VT-QZ_gaussian.txt | 230 ++++--- .../gaussian/P_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/SI_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/S_ANO-VT-QZ_gaussian.txt | 368 ++++++----- .../gaussian/AL_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../gaussian/AR_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../gaussian/BE_ANO-VT-TZ_gaussian.txt | 154 +++-- .../gaussian/B_ANO-VT-TZ_gaussian.txt | 146 +++-- .../gaussian/CL_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../gaussian/C_ANO-VT-TZ_gaussian.txt | 148 +++-- .../gaussian/F_ANO-VT-TZ_gaussian.txt | 146 +++-- .../gaussian/HE_ANO-VT-TZ_gaussian.txt | 64 +- .../gaussian/H_ANO-VT-TZ_gaussian.txt | 58 +- .../gaussian/LI_ANO-VT-TZ_gaussian.txt | 154 +++-- .../gaussian/MG_ANO-VT-TZ_gaussian.txt | 270 ++++---- .../gaussian/NA_ANO-VT-TZ_gaussian.txt | 280 +++++---- .../gaussian/NE_ANO-VT-TZ_gaussian.txt | 146 +++-- .../gaussian/N_ANO-VT-TZ_gaussian.txt | 146 +++-- .../gaussian/O_ANO-VT-TZ_gaussian.txt | 146 +++-- .../gaussian/P_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../gaussian/SI_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../gaussian/S_ANO-VT-TZ_gaussian.txt | 262 ++++---- .../FANO-5Z/gaussian/B_FANO-5Z_gaussian.txt | 388 ++++++------ .../FANO-5Z/gaussian/C_FANO-5Z_gaussian.txt | 398 ++++++------ .../FANO-5Z/gaussian/F_FANO-5Z_gaussian.txt | 440 +++++++------ .../FANO-5Z/gaussian/HE_FANO-5Z_gaussian.txt | 238 ++++---- .../FANO-5Z/gaussian/H_FANO-5Z_gaussian.txt | 208 ++++--- .../FANO-5Z/gaussian/NE_FANO-5Z_gaussian.txt | 456 +++++++------- .../FANO-5Z/gaussian/N_FANO-5Z_gaussian.txt | 410 +++++++------ .../FANO-5Z/gaussian/O_FANO-5Z_gaussian.txt | 420 +++++++------ .../FANO-6Z/gaussian/B_FANO-6Z_gaussian.txt | 482 ++++++++------- .../FANO-6Z/gaussian/C_FANO-6Z_gaussian.txt | 498 ++++++++------- .../FANO-6Z/gaussian/F_FANO-6Z_gaussian.txt | 556 +++++++++-------- .../FANO-6Z/gaussian/HE_FANO-6Z_gaussian.txt | 312 +++++----- .../FANO-6Z/gaussian/H_FANO-6Z_gaussian.txt | 270 ++++---- .../FANO-6Z/gaussian/NE_FANO-6Z_gaussian.txt | 576 +++++++++--------- .../FANO-6Z/gaussian/N_FANO-6Z_gaussian.txt | 514 ++++++++-------- .../FANO-6Z/gaussian/O_FANO-6Z_gaussian.txt | 530 ++++++++-------- .../FANO-DZ/gaussian/B_FANO-DZ_gaussian.txt | 147 ++--- .../FANO-DZ/gaussian/C_FANO-DZ_gaussian.txt | 147 ++--- .../FANO-DZ/gaussian/F_FANO-DZ_gaussian.txt | 157 ++--- .../FANO-DZ/gaussian/HE_FANO-DZ_gaussian.txt | 64 +- .../FANO-DZ/gaussian/H_FANO-DZ_gaussian.txt | 59 +- .../FANO-DZ/gaussian/NE_FANO-DZ_gaussian.txt | 162 +++-- .../FANO-DZ/gaussian/N_FANO-DZ_gaussian.txt | 150 +++-- .../FANO-DZ/gaussian/O_FANO-DZ_gaussian.txt | 150 +++-- .../FANO-QZ/gaussian/B_FANO-QZ_gaussian.txt | 298 +++++---- .../FANO-QZ/gaussian/C_FANO-QZ_gaussian.txt | 304 +++++---- .../FANO-QZ/gaussian/F_FANO-QZ_gaussian.txt | 332 +++++----- .../FANO-QZ/gaussian/HE_FANO-QZ_gaussian.txt | 170 +++--- .../FANO-QZ/gaussian/H_FANO-QZ_gaussian.txt | 150 +++-- .../FANO-QZ/gaussian/NE_FANO-QZ_gaussian.txt | 344 ++++++----- .../FANO-QZ/gaussian/N_FANO-QZ_gaussian.txt | 312 +++++----- .../FANO-QZ/gaussian/O_FANO-QZ_gaussian.txt | 318 +++++----- .../FANO-TZ/gaussian/B_FANO-TZ_gaussian.txt | 218 ++++--- .../FANO-TZ/gaussian/C_FANO-TZ_gaussian.txt | 220 ++++--- .../FANO-TZ/gaussian/F_FANO-TZ_gaussian.txt | 238 ++++---- .../FANO-TZ/gaussian/HE_FANO-TZ_gaussian.txt | 112 ++-- .../FANO-TZ/gaussian/H_FANO-TZ_gaussian.txt | 100 ++- .../FANO-TZ/gaussian/NE_FANO-TZ_gaussian.txt | 246 ++++---- .../FANO-TZ/gaussian/N_FANO-TZ_gaussian.txt | 226 ++++--- .../FANO-TZ/gaussian/O_FANO-TZ_gaussian.txt | 228 ++++--- 94 files changed, 10972 insertions(+), 11141 deletions(-) diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/AL_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/AL_ANO-VT-DZ_gaussian.txt index 4fee573..37fe03c 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/AL_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/AL_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AL 0 -S 12 1.00 - 64150.4067550 0.0001142 - 9617.0609780 0.0008806 - 2189.0138800 0.0046188 - 620.5039340 0.0184815 - 202.7012850 0.0608511 - 73.1504640 0.1446709 - 28.5501810 0.2397930 - 11.7700750 0.1033914 - 3.3000210 -0.4793863 - 1.1730070 -0.6216943 - 0.1752010 0.4361879 - 0.0647300 0.3623566 -S 12 1.00 - 64150.4067550 0.0001567 - 9617.0609780 0.0012123 - 2189.0138800 0.0063042 - 620.5039340 0.0252836 - 202.7012850 0.0806825 - 73.1504640 0.1861892 - 28.5501810 0.2640464 - 11.7700750 0.1175635 - 3.3000210 -0.2280499 - 1.1730070 -0.1509908 - 0.1752010 -0.4419751 - 0.0647300 -0.3262661 -S 12 1.00 - 64150.4067550 0.0002319 - 9617.0609780 0.0018006 - 2189.0138800 0.0092912 - 620.5039340 0.0373057 - 202.7012850 0.1155147 - 73.1504640 0.2575869 - 28.5501810 0.3001050 - 11.7700750 0.1388408 - 3.3000210 0.2060814 - 1.1730070 0.1832693 - 0.1752010 0.1198746 - 0.0647300 0.0802958 -S 12 1.00 - 64150.4067550 0.0000021 - 9617.0609780 0.0000090 - 2189.0138800 0.0001047 - 620.5039340 0.0000923 - 202.7012850 0.0016382 - 73.1504640 -0.0016535 - 28.5501810 0.0096008 - 11.7700750 -0.0205224 - 3.3000210 0.1110691 - 1.1730070 -0.0058604 - 0.1752010 -1.4039314 - 0.0647300 1.8267540 -P 8 1.00 - 258.8016410 0.0040989 - 60.8903860 0.0309026 - 19.1401210 0.1301499 - 6.8810440 0.3231789 - 2.5740160 0.4579227 - 0.9572060 0.2761668 - 0.2099010 -0.0039195 - 0.0598600 -0.0283352 -P 8 1.00 - 258.8016410 0.0001924 - 60.8903860 0.0016260 - 19.1401210 0.0053228 - 6.8810440 0.0157433 - 2.5740160 0.0066356 - 0.9572060 0.0347922 - 0.2099010 0.5085519 - 0.0598600 0.5818014 -P 8 1.00 - 258.8016410 0.0002437 - 60.8903860 0.0007369 - 19.1401210 0.0092148 - 6.8810440 0.0053711 - 2.5740160 0.0759994 - 0.9572060 -0.0446140 - 0.2099010 -1.2181064 - 0.0598600 1.0663146 -D 1 1.00 - 0.1890010 1.0000000 +AL 0 +S 12 1.0 + 64150.406755 0.0001142 + 9617.060978 0.0008806 + 2189.013880 0.0046188 + 620.503934 0.0184815 + 202.701285 0.0608511 + 73.150464 0.1446709 + 28.550181 0.2397930 + 11.770075 0.1033914 + 3.300021 -0.4793863 + 1.173007 -0.6216943 + 0.175201 0.4361879 + 0.064730 0.3623566 +S 12 1.0 + 64150.406755 0.0001567 + 9617.060978 0.0012123 + 2189.013880 0.0063042 + 620.503934 0.0252836 + 202.701285 0.0806825 + 73.150464 0.1861892 + 28.550181 0.2640464 + 11.770075 0.1175635 + 3.300021 -0.2280499 + 1.173007 -0.1509908 + 0.175201 -0.4419751 + 0.064730 -0.3262661 +S 12 1.0 + 64150.406755 0.0002319 + 9617.060978 0.0018006 + 2189.013880 0.0092912 + 620.503934 0.0373057 + 202.701285 0.1155147 + 73.150464 0.2575869 + 28.550181 0.3001050 + 11.770075 0.1388408 + 3.300021 0.2060814 + 1.173007 0.1832693 + 0.175201 0.1198746 + 0.064730 0.0802958 +S 12 1.0 + 64150.406755 0.0000021 + 9617.060978 0.0000090 + 2189.013880 0.0001047 + 620.503934 0.0000923 + 202.701285 0.0016382 + 73.150464 -0.0016535 + 28.550181 0.0096008 + 11.770075 -0.0205224 + 3.300021 0.1110691 + 1.173007 -0.0058604 + 0.175201 -1.4039314 + 0.064730 1.8267540 +P 8 1.0 + 258.801641 0.0040989 + 60.890386 0.0309026 + 19.140121 0.1301499 + 6.881044 0.3231789 + 2.574016 0.4579227 + 0.957206 0.2761668 + 0.209901 -0.0039195 + 0.059860 -0.0283352 +P 8 1.0 + 258.801641 0.0001924 + 60.890386 0.0016260 + 19.140121 0.0053228 + 6.881044 0.0157433 + 2.574016 0.0066356 + 0.957206 0.0347922 + 0.209901 0.5085519 + 0.059860 0.5818014 +P 8 1.0 + 258.801641 0.0002437 + 60.890386 0.0007369 + 19.140121 0.0092148 + 6.881044 0.0053711 + 2.574016 0.0759994 + 0.957206 -0.0446140 + 0.209901 -1.2181064 + 0.059860 1.0663146 +D 1 1.0 + 0.189001 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/AR_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/AR_ANO-VT-DZ_gaussian.txt index 6eff543..ac82fe5 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/AR_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/AR_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AR 0 -S 12 1.00 - 145703.3803790 0.0000887 - 21840.5067090 0.0006846 - 4972.1153550 0.0035962 - 1408.0326670 0.0145803 - 459.7106650 0.0491104 - 165.9038490 0.1247059 - 64.6915010 0.2291577 - 26.4406130 0.1526565 - 7.6281770 -0.4800619 - 2.9960700 -0.6964541 - 0.6504150 0.4927122 - 0.2337050 0.4532695 -S 12 1.00 - 145703.3803790 0.0001454 - 21840.5067090 0.0011245 - 4972.1153550 0.0058699 - 1408.0326670 0.0237507 - 459.7106650 0.0777454 - 165.9038490 0.1890201 - 64.6915010 0.2988090 - 26.4406130 0.1768703 - 7.6281770 -0.1987585 - 2.9960700 -0.1730038 - 0.6504150 -0.3985185 - 0.2337050 -0.3150083 -S 12 1.00 - 145703.3803790 0.0001792 - 21840.5067090 0.0013912 - 4972.1153550 0.0071997 - 1408.0326670 0.0292115 - 459.7106650 0.0926870 - 165.9038490 0.2185461 - 64.6915010 0.2869408 - 26.4406130 0.1578818 - 7.6281770 0.2057208 - 2.9960700 0.1984066 - 0.6504150 0.1409093 - 0.2337050 0.1001546 -S 12 1.00 - 145703.3803790 0.0000014 - 21840.5067090 0.0000057 - 4972.1153550 0.0000681 - 1408.0326670 0.0000654 - 459.7106650 0.0011532 - 165.9038490 -0.0005269 - 64.6915010 0.0077756 - 26.4406130 -0.0118269 - 7.6281770 0.0953052 - 2.9960700 0.0530579 - 0.6504150 -1.5222736 - 0.2337050 1.8372714 -P 8 1.00 - 453.7105260 0.0040212 - 106.8024780 0.0303707 - 33.7307830 0.1265998 - 12.1302810 0.2947762 - 4.5941070 0.3407067 - 1.6780390 -0.0737922 - 0.5909140 -0.5239297 - 0.1852040 -0.3872156 -P 8 1.00 - 453.7105260 0.0043844 - 106.8024780 0.0330597 - 33.7307830 0.1346367 - 12.1302810 0.3086090 - 4.5941070 0.3369738 - 1.6780390 0.1740578 - 0.5909140 0.2565960 - 0.1852040 0.1977300 -P 8 1.00 - 453.7105260 0.0002538 - 106.8024780 0.0001810 - 33.7307830 0.0130738 - 12.1302810 0.0018999 - 4.5941070 0.1058129 - 1.6780390 -0.4768298 - 0.5909140 -0.6828112 - 0.1852040 1.1136028 -D 1 1.00 - 0.7380170 1.0000000 +AR 0 +S 12 1.0 + 145703.380379 0.0000887 + 21840.506709 0.0006846 + 4972.115355 0.0035962 + 1408.032667 0.0145803 + 459.710665 0.0491104 + 165.903849 0.1247059 + 64.691501 0.2291577 + 26.440613 0.1526565 + 7.628177 -0.4800619 + 2.996070 -0.6964541 + 0.650415 0.4927122 + 0.233705 0.4532695 +S 12 1.0 + 145703.380379 0.0001454 + 21840.506709 0.0011245 + 4972.115355 0.0058699 + 1408.032667 0.0237507 + 459.710665 0.0777454 + 165.903849 0.1890201 + 64.691501 0.2988090 + 26.440613 0.1768703 + 7.628177 -0.1987585 + 2.996070 -0.1730038 + 0.650415 -0.3985185 + 0.233705 -0.3150083 +S 12 1.0 + 145703.380379 0.0001792 + 21840.506709 0.0013912 + 4972.115355 0.0071997 + 1408.032667 0.0292115 + 459.710665 0.0926870 + 165.903849 0.2185461 + 64.691501 0.2869408 + 26.440613 0.1578818 + 7.628177 0.2057208 + 2.996070 0.1984066 + 0.650415 0.1409093 + 0.233705 0.1001546 +S 12 1.0 + 145703.380379 0.0000014 + 21840.506709 0.0000057 + 4972.115355 0.0000681 + 1408.032667 0.0000654 + 459.710665 0.0011532 + 165.903849 -0.0005269 + 64.691501 0.0077756 + 26.440613 -0.0118269 + 7.628177 0.0953052 + 2.996070 0.0530579 + 0.650415 -1.5222736 + 0.233705 1.8372714 +P 8 1.0 + 453.710526 0.0040212 + 106.802478 0.0303707 + 33.730783 0.1265998 + 12.130281 0.2947762 + 4.594107 0.3407067 + 1.678039 -0.0737922 + 0.590914 -0.5239297 + 0.185204 -0.3872156 +P 8 1.0 + 453.710526 0.0043844 + 106.802478 0.0330597 + 33.730783 0.1346367 + 12.130281 0.3086090 + 4.594107 0.3369738 + 1.678039 0.1740578 + 0.590914 0.2565960 + 0.185204 0.1977300 +P 8 1.0 + 453.710526 0.0002538 + 106.802478 0.0001810 + 33.730783 0.0130738 + 12.130281 0.0018999 + 4.594107 0.1058129 + 1.678039 -0.4768298 + 0.590914 -0.6828112 + 0.185204 1.1136028 +D 1 1.0 + 0.738017 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/BE_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/BE_ANO-VT-DZ_gaussian.txt index 8e2ca47..ea28697 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/BE_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/BE_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -BE 0 -S 9 1.00 - 2940.4751230 0.0003746 - 441.2713010 0.0028965 - 100.5162410 0.0146801 - 28.4345940 0.0560863 - 9.1704820 0.1531366 - 3.1965160 0.2837345 - 1.1591870 0.2425493 - 0.1811290 -0.5274925 - 0.0589100 -0.5011608 -S 9 1.00 - 2940.4751230 0.0005936 - 441.2713010 0.0045660 - 100.5162410 0.0232157 - 28.4345940 0.0868971 - 9.1704820 0.2337306 - 3.1965160 0.3807048 - 1.1591870 0.2277397 - 0.1811290 0.2116566 - 0.0589100 0.1848321 -S 9 1.00 - 2940.4751230 0.0000313 - 441.2713010 -0.0000730 - 100.5162410 0.0018922 - 28.4345940 -0.0064455 - 9.1704820 0.0254856 - 3.1965160 -0.1426581 - 1.1591870 0.1164731 - 0.1811290 1.4922964 - 0.0589100 -1.5879792 -P 4 1.00 - 3.6195850 0.0251161 - 0.7111150 0.1661315 - 0.1951320 0.6926020 - 0.0601900 0.2713321 -P 4 1.00 - 3.6195850 0.1502547 - 0.7111150 0.1698109 - 0.1951320 -0.5346021 - 0.0601900 1.2467442 -D 1 1.00 - 0.2380380 1.0000000 +BE 0 +S 9 1.0 + 2940.475123 0.0003746 + 441.271301 0.0028965 + 100.516241 0.0146801 + 28.434594 0.0560863 + 9.170482 0.1531366 + 3.196516 0.2837345 + 1.159187 0.2425493 + 0.181129 -0.5274925 + 0.058910 -0.5011608 +S 9 1.0 + 2940.475123 0.0005936 + 441.271301 0.0045660 + 100.516241 0.0232157 + 28.434594 0.0868971 + 9.170482 0.2337306 + 3.196516 0.3807048 + 1.159187 0.2277397 + 0.181129 0.2116566 + 0.058910 0.1848321 +S 9 1.0 + 2940.475123 0.0000313 + 441.271301 -0.0000730 + 100.516241 0.0018922 + 28.434594 -0.0064455 + 9.170482 0.0254856 + 3.196516 -0.1426581 + 1.159187 0.1164731 + 0.181129 1.4922964 + 0.058910 -1.5879792 +P 4 1.0 + 3.619585 0.0251161 + 0.711115 0.1661315 + 0.195132 0.6926020 + 0.060190 0.2713321 +P 4 1.0 + 3.619585 0.1502547 + 0.711115 0.1698109 + 0.195132 -0.5346021 + 0.060190 1.2467442 +D 1 1.0 + 0.238038 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/B_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/B_ANO-VT-DZ_gaussian.txt index 7d07d35..b5283a7 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/B_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/B_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -B 0 -S 9 1.00 - 4570.7476830 0.0003799 - 686.0122180 0.0029459 - 156.5256040 0.0148298 - 44.4772760 0.0568551 - 14.4823690 0.1536633 - 5.1318390 0.2907962 - 1.8983110 0.2292233 - 0.3329540 -0.5208498 - 0.1043170 -0.5242941 -S 9 1.00 - 4570.7476830 0.0006077 - 686.0122180 0.0046667 - 156.5256040 0.0236915 - 44.4772760 0.0880001 - 14.4823690 0.2357537 - 5.1318390 0.3750453 - 1.8983110 0.2279636 - 0.3329540 0.2015971 - 0.1043170 0.1867458 -S 9 1.00 - 4570.7476830 0.0000503 - 686.0122180 0.0001538 - 156.5256040 0.0024427 - 44.4772760 -0.0012096 - 14.4823690 0.0274884 - 5.1318390 -0.1111143 - 1.8983110 0.0673900 - 0.3329540 1.5170638 - 0.1043170 -1.5312684 -P 4 1.00 - 6.0019820 0.0350232 - 1.2412030 0.1964650 - 0.3364550 0.5302135 - 0.0953960 0.4526609 -P 4 1.00 - 6.0019820 0.0065234 - 1.2412030 0.1938653 - 0.3364550 0.9056052 - 0.0953960 -1.1454058 -D 1 1.00 - 0.3430560 1.0000000 +B 0 +S 9 1.0 + 4570.747683 0.0003799 + 686.012218 0.0029459 + 156.525604 0.0148298 + 44.477276 0.0568551 + 14.482369 0.1536633 + 5.131839 0.2907962 + 1.898311 0.2292233 + 0.332954 -0.5208498 + 0.104317 -0.5242941 +S 9 1.0 + 4570.747683 0.0006077 + 686.012218 0.0046667 + 156.525604 0.0236915 + 44.477276 0.0880001 + 14.482369 0.2357537 + 5.131839 0.3750453 + 1.898311 0.2279636 + 0.332954 0.2015971 + 0.104317 0.1867458 +S 9 1.0 + 4570.747683 0.0000503 + 686.012218 0.0001538 + 156.525604 0.0024427 + 44.477276 -0.0012096 + 14.482369 0.0274884 + 5.131839 -0.1111143 + 1.898311 0.0673900 + 0.332954 1.5170638 + 0.104317 -1.5312684 +P 4 1.0 + 6.001982 0.0350232 + 1.241203 0.1964650 + 0.336455 0.5302135 + 0.095396 0.4526609 +P 4 1.0 + 6.001982 0.0065234 + 1.241203 0.1938653 + 0.336455 0.9056052 + 0.095396 -1.1454058 +D 1 1.0 + 0.343056 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/CL_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/CL_ANO-VT-DZ_gaussian.txt index 2fbdd1e..960afde 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/CL_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/CL_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -CL 0 -S 12 1.00 - 127902.0122120 0.0000904 - 19170.3015960 0.0006979 - 4363.0686420 0.0036651 - 1236.0194460 0.0148345 - 403.6063500 0.0498519 - 145.7022920 0.1256851 - 56.8108940 0.2290100 - 23.2303650 0.1474098 - 6.6441050 -0.4761159 - 2.5750410 -0.6894876 - 0.5371080 0.4872306 - 0.1938030 0.4429747 -S 12 1.00 - 127902.0122120 0.0001464 - 19170.3015960 0.0011326 - 4363.0686420 0.0059081 - 1236.0194460 0.0238831 - 403.6063500 0.0779544 - 145.7022920 0.1885974 - 56.8108940 0.2953849 - 23.2303650 0.1712894 - 6.6441050 -0.2030639 - 2.5750410 -0.1714676 - 0.5371080 -0.4022028 - 0.1938030 -0.3156024 -S 12 1.00 - 127902.0122120 0.0001838 - 19170.3015960 0.0014278 - 4363.0686420 0.0073854 - 1236.0194460 0.0299327 - 403.6063500 0.0947308 - 145.7022920 0.2222797 - 56.8108940 0.2892624 - 23.2303650 0.1569152 - 6.6441050 0.2056764 - 2.5750410 0.1968982 - 0.5371080 0.1389283 - 0.1938030 0.0981723 -S 12 1.00 - 127902.0122120 0.0000014 - 19170.3015960 0.0000067 - 4363.0686420 0.0000734 - 1236.0194460 0.0000860 - 403.6063500 0.0012110 - 145.7022920 -0.0004504 - 56.8108940 0.0077562 - 23.2303650 -0.0121126 - 6.6441050 0.0947009 - 2.5750410 0.0483567 - 0.5371080 -1.5103533 - 0.1938030 1.8383087 -P 8 1.00 - 417.6065700 0.0041684 - 98.3315470 0.0314808 - 31.0404880 0.1322198 - 11.1901760 0.3112109 - 4.2490670 0.3859143 - 1.6240260 0.0107685 - 0.5322080 -0.4798590 - 0.1620030 -0.3933200 -P 8 1.00 - 417.6065700 0.0038744 - 98.3315470 0.0293903 - 31.0404880 0.1202590 - 11.1901760 0.2827384 - 4.2490670 0.3226782 - 1.6240260 0.1764151 - 0.5322080 0.2868498 - 0.1620030 0.2380039 -P 8 1.00 - 417.6065700 0.0001832 - 98.3315470 -0.0002378 - 31.0404880 0.0098981 - 11.1901760 -0.0033362 - 4.2490670 0.0982898 - 1.6240260 -0.3178739 - 0.5322080 -0.8749248 - 0.1620030 1.1558343 -D 1 1.00 - 0.6000090 1.0000000 +CL 0 +S 12 1.0 + 127902.012212 0.0000904 + 19170.301596 0.0006979 + 4363.068642 0.0036651 + 1236.019446 0.0148345 + 403.606350 0.0498519 + 145.702292 0.1256851 + 56.810894 0.2290100 + 23.230365 0.1474098 + 6.644105 -0.4761159 + 2.575041 -0.6894876 + 0.537108 0.4872306 + 0.193803 0.4429747 +S 12 1.0 + 127902.012212 0.0001464 + 19170.301596 0.0011326 + 4363.068642 0.0059081 + 1236.019446 0.0238831 + 403.606350 0.0779544 + 145.702292 0.1885974 + 56.810894 0.2953849 + 23.230365 0.1712894 + 6.644105 -0.2030639 + 2.575041 -0.1714676 + 0.537108 -0.4022028 + 0.193803 -0.3156024 +S 12 1.0 + 127902.012212 0.0001838 + 19170.301596 0.0014278 + 4363.068642 0.0073854 + 1236.019446 0.0299327 + 403.606350 0.0947308 + 145.702292 0.2222797 + 56.810894 0.2892624 + 23.230365 0.1569152 + 6.644105 0.2056764 + 2.575041 0.1968982 + 0.537108 0.1389283 + 0.193803 0.0981723 +S 12 1.0 + 127902.012212 0.0000014 + 19170.301596 0.0000067 + 4363.068642 0.0000734 + 1236.019446 0.0000860 + 403.606350 0.0012110 + 145.702292 -0.0004504 + 56.810894 0.0077562 + 23.230365 -0.0121126 + 6.644105 0.0947009 + 2.575041 0.0483567 + 0.537108 -1.5103533 + 0.193803 1.8383087 +P 8 1.0 + 417.606570 0.0041684 + 98.331547 0.0314808 + 31.040488 0.1322198 + 11.190176 0.3112109 + 4.249067 0.3859143 + 1.624026 0.0107685 + 0.532208 -0.4798590 + 0.162003 -0.3933200 +P 8 1.0 + 417.606570 0.0038744 + 98.331547 0.0293903 + 31.040488 0.1202590 + 11.190176 0.2827384 + 4.249067 0.3226782 + 1.624026 0.1764151 + 0.532208 0.2868498 + 0.162003 0.2380039 +P 8 1.0 + 417.606570 0.0001832 + 98.331547 -0.0002378 + 31.040488 0.0098981 + 11.190176 -0.0033362 + 4.249067 0.0982898 + 1.624026 -0.3178739 + 0.532208 -0.8749248 + 0.162003 1.1558343 +D 1 1.0 + 0.600009 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/C_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/C_ANO-VT-DZ_gaussian.txt index 8bc6b12..d605922 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/C_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/C_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -C 0 -S 9 1.00 - 6666.3383990 0.0003745 - 1000.2008100 0.0029122 - 228.0457850 0.0146597 - 64.7229940 0.0568107 - 21.0642290 0.1542727 - 7.4965050 0.2955026 - 2.7975620 0.2172800 - 0.5216050 -0.5167537 - 0.1596320 -0.5375013 -S 9 1.00 - 6666.3383990 0.0006049 - 1000.2008100 0.0046472 - 228.0457850 0.0236595 - 64.7229940 0.0882791 - 21.0642290 0.2381282 - 7.4965050 0.3735891 - 2.7975620 0.2270558 - 0.5216050 0.1955288 - 0.1596320 0.1875409 -S 9 1.00 - 6666.3383990 0.0000589 - 1000.2008100 0.0002623 - 228.0457850 0.0026731 - 64.7229940 0.0013464 - 21.0642290 0.0273528 - 7.4965050 -0.0969836 - 2.7975620 0.0490047 - 0.5216050 1.5222860 - 0.1596320 -1.4889671 -P 4 1.00 - 9.4408950 0.0380678 - 2.0024020 0.2094490 - 0.5457100 0.5152505 - 0.1517300 0.4612854 -P 4 1.00 - 9.4408950 0.0327750 - 2.0024020 0.3129301 - 0.5457100 0.8063071 - 0.1517300 -1.0454281 -D 1 1.00 - 0.5501100 1.0000000 +C 0 +S 9 1.0 + 6666.338399 0.0003745 + 1000.200810 0.0029122 + 228.045785 0.0146597 + 64.722994 0.0568107 + 21.064229 0.1542727 + 7.496505 0.2955026 + 2.797562 0.2172800 + 0.521605 -0.5167537 + 0.159632 -0.5375013 +S 9 1.0 + 6666.338399 0.0006049 + 1000.200810 0.0046472 + 228.045785 0.0236595 + 64.722994 0.0882791 + 21.064229 0.2381282 + 7.496505 0.3735891 + 2.797562 0.2270558 + 0.521605 0.1955288 + 0.159632 0.1875409 +S 9 1.0 + 6666.338399 0.0000589 + 1000.200810 0.0002623 + 228.045785 0.0026731 + 64.722994 0.0013464 + 21.064229 0.0273528 + 7.496505 -0.0969836 + 2.797562 0.0490047 + 0.521605 1.5222860 + 0.159632 -1.4889671 +P 4 1.0 + 9.440895 0.0380678 + 2.002402 0.2094490 + 0.545710 0.5152505 + 0.151730 0.4612854 +P 4 1.0 + 9.440895 0.0327750 + 2.002402 0.3129301 + 0.545710 0.8063071 + 0.151730 -1.0454281 +D 1 1.0 + 0.550110 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/F_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/F_ANO-VT-DZ_gaussian.txt index 1bebdec..5ef0879 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/F_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/F_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -F 0 -S 9 1.00 - 14713.4658800 0.0003909 - 2207.5200000 0.0030464 - 502.9184670 0.0153350 - 142.6335990 0.0599584 - 46.4809490 0.1628549 - 16.7039350 0.3087165 - 6.3574980 0.1902126 - 1.3163100 -0.5262082 - 0.3897920 -0.5389954 -S 9 1.00 - 14713.4658800 0.0006289 - 2207.5200000 0.0048327 - 502.9184670 0.0246564 - 142.6335990 0.0921049 - 46.4809490 0.2476914 - 16.7039350 0.3692249 - 6.3574980 0.2149976 - 1.3163100 0.1939146 - 0.3897920 0.1838511 -S 9 1.00 - 14713.4658800 0.0000661 - 2207.5200000 0.0003015 - 502.9184670 0.0029711 - 142.6335990 0.0016291 - 46.4809490 0.0293319 - 16.7039350 -0.1176017 - 6.3574980 0.0916125 - 1.3163100 1.4555240 - 0.3897920 -1.4468907 -P 4 1.00 - 22.6753410 0.0450610 - 4.9781730 0.2377469 - 1.3473170 0.5048032 - 0.3471820 0.4607322 -P 4 1.00 - 22.6753410 0.0601419 - 4.9781730 0.4364035 - 1.3473170 0.6351481 - 0.3471820 -0.9269776 -D 1 1.00 - 1.6403860 1.0000000 +F 0 +S 9 1.0 + 14713.465880 0.0003909 + 2207.520000 0.0030464 + 502.918467 0.0153350 + 142.633599 0.0599584 + 46.480949 0.1628549 + 16.703935 0.3087165 + 6.357498 0.1902126 + 1.316310 -0.5262082 + 0.389792 -0.5389954 +S 9 1.0 + 14713.465880 0.0006289 + 2207.520000 0.0048327 + 502.918467 0.0246564 + 142.633599 0.0921049 + 46.480949 0.2476914 + 16.703935 0.3692249 + 6.357498 0.2149976 + 1.316310 0.1939146 + 0.389792 0.1838511 +S 9 1.0 + 14713.465880 0.0000661 + 2207.520000 0.0003015 + 502.918467 0.0029711 + 142.633599 0.0016291 + 46.480949 0.0293319 + 16.703935 -0.1176017 + 6.357498 0.0916125 + 1.316310 1.4555240 + 0.389792 -1.4468907 +P 4 1.0 + 22.675341 0.0450610 + 4.978173 0.2377469 + 1.347317 0.5048032 + 0.347182 0.4607322 +P 4 1.0 + 22.675341 0.0601419 + 4.978173 0.4364035 + 1.347317 0.6351481 + 0.347182 -0.9269776 +D 1 1.0 + 1.640386 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/HE_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/HE_ANO-VT-DZ_gaussian.txt index 69a36b8..e47ce76 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/HE_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/HE_ANO-VT-DZ_gaussian.txt @@ -3,19 +3,17 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -HE 0 -S 4 1.00 - 38.7178860 0.0238682 - 5.8238320 0.1555059 - 1.2515690 0.4677054 - 0.3003770 0.5149844 -S 4 1.00 - 38.7178860 0.0371892 - 5.8238320 0.4286769 - 1.2515690 0.8960906 - 0.3003770 -0.9449916 -P 1 1.00 - 1.2868950 1.0000000 +HE 0 +S 4 1.0 + 38.717886 0.0238682 + 5.823832 0.1555059 + 1.251569 0.4677054 + 0.300377 0.5149844 +S 4 1.0 + 38.717886 0.0371892 + 5.823832 0.4286769 + 1.251569 0.8960906 + 0.300377 -0.9449916 +P 1 1.0 + 1.286895 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/H_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/H_ANO-VT-DZ_gaussian.txt index b9a2edf..5a5f586 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/H_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/H_ANO-VT-DZ_gaussian.txt @@ -3,19 +3,17 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -H 0 -S 4 1.00 - 12.9783360 0.0196850 - 1.9572250 0.1379769 - 0.4435180 0.4781478 - 0.1217030 0.5012398 -S 4 1.00 - 12.9783360 0.0127289 - 1.9572250 -0.4186747 - 0.4435180 -0.5777998 - 0.1217030 1.2624161 -P 1 1.00 - 0.7252310 1.0000000 +H 0 +S 4 1.0 + 12.978336 0.0196850 + 1.957225 0.1379769 + 0.443518 0.4781478 + 0.121703 0.5012398 +S 4 1.0 + 12.978336 0.0127289 + 1.957225 -0.4186747 + 0.443518 -0.5777998 + 0.121703 1.2624161 +P 1 1.0 + 0.725231 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/LI_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/LI_ANO-VT-DZ_gaussian.txt index c1b26dd..f363eb7 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/LI_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/LI_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -LI 0 -S 9 1.00 - 1469.0129100 0.0007660 - 220.5019380 0.0058920 - 50.2604420 0.0296710 - 14.2401250 0.1091801 - 4.5810400 0.2827892 - 1.5800140 0.4531233 - 0.5640050 0.2747742 - 0.0734510 0.0097510 - 0.0280500 -0.0031800 -S 9 1.00 - 1469.0129100 -0.0001200 - 220.5019380 -0.0009230 - 50.2604420 -0.0046890 - 14.2401250 -0.0176820 - 4.5810400 -0.0489021 - 1.5800140 -0.0960091 - 0.5640050 -0.1363801 - 0.0734510 0.5751026 - 0.0280500 0.5176615 -S 9 1.00 - 1469.0129100 0.0000906 - 220.5019380 0.0008330 - 50.2604420 0.0031665 - 14.2401250 0.0170114 - 4.5810400 0.0229202 - 1.5800140 0.0939855 - 0.5640050 -0.0531971 - 0.0734510 -1.3897667 - 0.0280500 1.8442314 -P 4 1.00 - 1.5340130 0.0227840 - 0.2749020 0.1391071 - 0.0736210 0.5003755 - 0.0240300 0.5084745 -P 4 1.00 - 1.5340130 0.1309502 - 0.2749020 0.0343163 - 0.0736210 -0.1462561 - 0.0240300 1.0765787 -D 1 1.00 - 0.1239010 1.0000000 +LI 0 +S 9 1.0 + 1469.012910 0.0007660 + 220.501938 0.0058920 + 50.260442 0.0296710 + 14.240125 0.1091801 + 4.581040 0.2827892 + 1.580014 0.4531233 + 0.564005 0.2747742 + 0.073451 0.0097510 + 0.028050 -0.0031800 +S 9 1.0 + 1469.012910 -0.0001200 + 220.501938 -0.0009230 + 50.260442 -0.0046890 + 14.240125 -0.0176820 + 4.581040 -0.0489021 + 1.580014 -0.0960091 + 0.564005 -0.1363801 + 0.073451 0.5751026 + 0.028050 0.5176615 +S 9 1.0 + 1469.012910 0.0000906 + 220.501938 0.0008330 + 50.260442 0.0031665 + 14.240125 0.0170114 + 4.581040 0.0229202 + 1.580014 0.0939855 + 0.564005 -0.0531971 + 0.073451 -1.3897667 + 0.028050 1.8442314 +P 4 1.0 + 1.534013 0.0227840 + 0.274902 0.1391071 + 0.073621 0.5003755 + 0.024030 0.5084745 +P 4 1.0 + 1.534013 0.1309502 + 0.274902 0.0343163 + 0.073621 -0.1462561 + 0.024030 1.0765787 +D 1 1.0 + 0.123901 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/MG_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/MG_ANO-VT-DZ_gaussian.txt index b7298d1..ad86404 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/MG_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/MG_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -MG 0 -S 12 1.00 - 47392.4036270 0.0001455 - 7108.3605190 0.0011220 - 1618.0820650 0.0058586 - 458.4232500 0.0233723 - 149.3075730 0.0753799 - 53.5927180 0.1724706 - 20.7010500 0.2561761 - 8.3844250 0.0553835 - 2.5421290 -0.5007943 - 0.8787450 -0.5682058 - 0.1077050 0.4070642 - 0.0399920 0.3169589 -S 12 1.00 - 47392.4036270 0.0001756 - 7108.3605190 0.0013586 - 1618.0820650 0.0070400 - 458.4232500 0.0281107 - 149.3075730 0.0880493 - 53.5927180 0.1949450 - 20.7010500 0.2475060 - 8.3844250 0.0699322 - 2.5421290 -0.2344295 - 0.8787450 -0.1259625 - 0.1077050 -0.4710485 - 0.0399920 -0.3327373 -S 12 1.00 - 47392.4036270 0.0002787 - 7108.3605190 0.0021610 - 1618.0820650 0.0111274 - 458.4232500 0.0443543 - 149.3075730 0.1349295 - 53.5927180 0.2853510 - 20.7010500 0.2916158 - 8.3844250 0.1085283 - 2.5421290 0.2146633 - 0.8787450 0.1783247 - 0.1077050 0.1104532 - 0.0399920 0.0714923 -S 12 1.00 - 47392.4036270 0.0000016 - 7108.3605190 0.0000013 - 1618.0820650 0.0000848 - 458.4232500 -0.0001006 - 149.3075730 0.0014823 - 53.5927180 -0.0038421 - 20.7010500 0.0113135 - 8.3844250 -0.0290359 - 2.5421290 0.1254287 - 0.8787450 -0.0508162 - 0.1077050 -1.3199701 - 0.0399920 1.7999656 -P 8 1.00 - 179.9091250 0.0053871 - 42.1421370 0.0392789 - 13.1306660 0.1576067 - 4.6282350 0.3588570 - 1.6700850 0.4578808 - 0.5857300 0.2160192 - 0.1311070 0.0024078 - 0.0411220 -0.0014567 -P 8 1.00 - 179.9091250 0.0000133 - 42.1421370 0.0005613 - 13.1306660 -0.0008017 - 4.6282350 0.0054781 - 1.6700850 -0.0265898 - 0.5857300 0.0405269 - 0.1311070 0.7990061 - 0.0411220 0.2506307 -P 8 1.00 - 179.9091250 0.0004872 - 42.1421370 -0.0049597 - 13.1306660 0.0199192 - 4.6282350 -0.0853812 - 1.6700850 0.3517881 - 0.5857300 -0.6066629 - 0.1311070 -0.3025629 - 0.0411220 1.1019247 -D 1 1.00 - 0.1870090 1.0000000 +MG 0 +S 12 1.0 + 47392.403627 0.0001455 + 7108.360519 0.0011220 + 1618.082065 0.0058586 + 458.423250 0.0233723 + 149.307573 0.0753799 + 53.592718 0.1724706 + 20.701050 0.2561761 + 8.384425 0.0553835 + 2.542129 -0.5007943 + 0.878745 -0.5682058 + 0.107705 0.4070642 + 0.039992 0.3169589 +S 12 1.0 + 47392.403627 0.0001756 + 7108.360519 0.0013586 + 1618.082065 0.0070400 + 458.423250 0.0281107 + 149.307573 0.0880493 + 53.592718 0.1949450 + 20.701050 0.2475060 + 8.384425 0.0699322 + 2.542129 -0.2344295 + 0.878745 -0.1259625 + 0.107705 -0.4710485 + 0.039992 -0.3327373 +S 12 1.0 + 47392.403627 0.0002787 + 7108.360519 0.0021610 + 1618.082065 0.0111274 + 458.423250 0.0443543 + 149.307573 0.1349295 + 53.592718 0.2853510 + 20.701050 0.2916158 + 8.384425 0.1085283 + 2.542129 0.2146633 + 0.878745 0.1783247 + 0.107705 0.1104532 + 0.039992 0.0714923 +S 12 1.0 + 47392.403627 0.0000016 + 7108.360519 0.0000013 + 1618.082065 0.0000848 + 458.423250 -0.0001006 + 149.307573 0.0014823 + 53.592718 -0.0038421 + 20.701050 0.0113135 + 8.384425 -0.0290359 + 2.542129 0.1254287 + 0.878745 -0.0508162 + 0.107705 -1.3199701 + 0.039992 1.7999656 +P 8 1.0 + 179.909125 0.0053871 + 42.142137 0.0392789 + 13.130666 0.1576067 + 4.628235 0.3588570 + 1.670085 0.4578808 + 0.585730 0.2160192 + 0.131107 0.0024078 + 0.041122 -0.0014567 +P 8 1.0 + 179.909125 0.0000133 + 42.142137 0.0005613 + 13.130666 -0.0008017 + 4.628235 0.0054781 + 1.670085 -0.0265898 + 0.585730 0.0405269 + 0.131107 0.7990061 + 0.041122 0.2506307 +P 8 1.0 + 179.909125 0.0004872 + 42.142137 -0.0049597 + 13.130666 0.0199192 + 4.628235 -0.0853812 + 1.670085 0.3517881 + 0.585730 -0.6066629 + 0.131107 -0.3025629 + 0.041122 1.1019247 +D 1 1.0 + 0.187009 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/NA_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/NA_ANO-VT-DZ_gaussian.txt index 0e49d31..350100f 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/NA_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/NA_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -NA 0 -S 12 1.00 - 31701.7959370 0.0004589 - 4755.2693910 0.0035507 - 1082.0613000 0.0182620 - 306.4173590 0.0716650 - 99.5356390 0.2123500 - 35.4220070 0.4162000 - 13.3007540 0.3730200 - 4.3922490 0.0625050 - 1.6760950 -0.0062453 - 0.5889330 0.0024337 - 0.0564030 -0.0004424 - 0.0230710 0.0002419 -S 12 1.00 - 31701.7959370 -0.0001122 - 4755.2693910 -0.0008685 - 1082.0613000 -0.0045133 - 306.4173590 -0.0181440 - 99.5356390 -0.0580799 - 35.4220070 -0.1376498 - 13.3007540 -0.1939097 - 4.3922490 0.0858009 - 1.6760950 0.6044192 - 0.5889330 0.4417194 - 0.0564030 0.0130550 - 0.0230710 -0.0056808 -S 12 1.00 - 31701.7959370 0.0000170 - 4755.2693910 0.0001307 - 1082.0613000 0.0006878 - 306.4173590 0.0027236 - 99.5356390 0.0089553 - 35.4220070 0.0207831 - 13.3007540 0.0319381 - 4.3922490 -0.0191371 - 1.6760950 -0.1026004 - 0.5889330 -0.1989408 - 0.0564030 0.6559528 - 0.0230710 0.4311518 -S 12 1.00 - 31701.7959370 0.0000114 - 4755.2693910 0.0000846 - 1082.0613000 0.0004514 - 306.4173590 0.0015530 - 99.5356390 0.0043661 - 35.4220070 0.0021806 - 13.3007540 -0.0061644 - 4.3922490 0.0076664 - 1.6760950 0.1277943 - 0.5889330 -0.0712768 - 0.0564030 -0.8743820 - 0.0230710 1.6523171 -P 8 1.00 - 138.1078240 0.0057964 - 32.2418270 0.0415760 - 9.9855660 0.1628699 - 3.4841970 0.3593998 - 1.2310700 0.4499898 - 0.4177240 0.2275099 - 0.0651340 0.0080825 - 0.0205310 -0.0019629 -P 8 1.00 - 138.1078240 -0.0005815 - 32.2418270 -0.0040731 - 9.9855660 -0.0167940 - 3.4841970 -0.0353271 - 1.2310700 -0.0521971 - 0.4177240 -0.0168360 - 0.0651340 0.4346109 - 0.0205310 0.6582214 -P 8 1.00 - 138.1078240 0.0002731 - 32.2418270 0.0009685 - 9.9855660 0.0067714 - 3.4841970 0.0012998 - 1.2310700 0.0370873 - 0.4177240 -0.0663216 - 0.0651340 -0.1022780 - 0.0205310 1.0695835 -D 1 1.00 - 0.0973060 1.0000000 +NA 0 +S 12 1.0 + 31701.795937 0.0004589 + 4755.269391 0.0035507 + 1082.061300 0.0182620 + 306.417359 0.0716650 + 99.535639 0.2123500 + 35.422007 0.4162000 + 13.300754 0.3730200 + 4.392249 0.0625050 + 1.676095 -0.0062453 + 0.588933 0.0024337 + 0.056403 -0.0004424 + 0.023071 0.0002419 +S 12 1.0 + 31701.795937 -0.0001122 + 4755.269391 -0.0008685 + 1082.061300 -0.0045133 + 306.417359 -0.0181440 + 99.535639 -0.0580799 + 35.422007 -0.1376498 + 13.300754 -0.1939097 + 4.392249 0.0858009 + 1.676095 0.6044192 + 0.588933 0.4417194 + 0.056403 0.0130550 + 0.023071 -0.0056808 +S 12 1.0 + 31701.795937 0.0000170 + 4755.269391 0.0001307 + 1082.061300 0.0006878 + 306.417359 0.0027236 + 99.535639 0.0089553 + 35.422007 0.0207831 + 13.300754 0.0319381 + 4.392249 -0.0191371 + 1.676095 -0.1026004 + 0.588933 -0.1989408 + 0.056403 0.6559528 + 0.023071 0.4311518 +S 12 1.0 + 31701.795937 0.0000114 + 4755.269391 0.0000846 + 1082.061300 0.0004514 + 306.417359 0.0015530 + 99.535639 0.0043661 + 35.422007 0.0021806 + 13.300754 -0.0061644 + 4.392249 0.0076664 + 1.676095 0.1277943 + 0.588933 -0.0712768 + 0.056403 -0.8743820 + 0.023071 1.6523171 +P 8 1.0 + 138.107824 0.0057964 + 32.241827 0.0415760 + 9.985566 0.1628699 + 3.484197 0.3593998 + 1.231070 0.4499898 + 0.417724 0.2275099 + 0.065134 0.0080825 + 0.020531 -0.0019629 +P 8 1.0 + 138.107824 -0.0005815 + 32.241827 -0.0040731 + 9.985566 -0.0167940 + 3.484197 -0.0353271 + 1.231070 -0.0521971 + 0.417724 -0.0168360 + 0.065134 0.4346109 + 0.020531 0.6582214 +P 8 1.0 + 138.107824 0.0002731 + 32.241827 0.0009685 + 9.985566 0.0067714 + 3.484197 0.0012998 + 1.231070 0.0370873 + 0.417724 -0.0663216 + 0.065134 -0.1022780 + 0.020531 1.0695835 +D 1 1.0 + 0.097306 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/NE_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/NE_ANO-VT-DZ_gaussian.txt index b283cc3..ed5d575 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/NE_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/NE_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -NE 0 -S 9 1.00 - 17884.9101850 0.0004012 - 2683.7368020 0.0031248 - 611.6679290 0.0157213 - 173.5476460 0.0614064 - 56.6555540 0.1661240 - 20.4256080 0.3122150 - 7.8121450 0.1824129 - 1.6534540 -0.5289420 - 0.4870340 -0.5372300 -S 9 1.00 - 17884.9101850 0.0006429 - 2683.7368020 0.0049363 - 611.6679290 0.0251721 - 173.5476460 0.0938170 - 56.6555540 0.2508756 - 20.4256080 0.3677078 - 7.8121450 0.2105166 - 1.6534540 0.1942786 - 0.4870340 0.1829600 -S 9 1.00 - 17884.9101850 0.0000685 - 2683.7368020 0.0003070 - 611.6679290 0.0030877 - 173.5476460 0.0014477 - 56.6555540 0.0304024 - 20.4256080 -0.1264330 - 7.8121450 0.1101814 - 1.6534540 1.4344307 - 0.4870340 -1.4387087 -P 4 1.00 - 28.3977960 0.0462785 - 6.2717220 0.2421757 - 1.6954650 0.5046166 - 0.4318190 0.4587769 -P 4 1.00 - 28.3977960 0.0649682 - 6.2717220 0.4626759 - 1.6954650 0.5962273 - 0.4318190 -0.9065881 -D 1 1.00 - 2.2026050 1.0000000 +NE 0 +S 9 1.0 + 17884.910185 0.0004012 + 2683.736802 0.0031248 + 611.667929 0.0157213 + 173.547646 0.0614064 + 56.655554 0.1661240 + 20.425608 0.3122150 + 7.812145 0.1824129 + 1.653454 -0.5289420 + 0.487034 -0.5372300 +S 9 1.0 + 17884.910185 0.0006429 + 2683.736802 0.0049363 + 611.667929 0.0251721 + 173.547646 0.0938170 + 56.655554 0.2508756 + 20.425608 0.3677078 + 7.812145 0.2105166 + 1.653454 0.1942786 + 0.487034 0.1829600 +S 9 1.0 + 17884.910185 0.0000685 + 2683.736802 0.0003070 + 611.667929 0.0030877 + 173.547646 0.0014477 + 56.655554 0.0304024 + 20.425608 -0.1264330 + 7.812145 0.1101814 + 1.653454 1.4344307 + 0.487034 -1.4387087 +P 4 1.0 + 28.397796 0.0462785 + 6.271722 0.2421757 + 1.695465 0.5046166 + 0.431819 0.4587769 +P 4 1.0 + 28.397796 0.0649682 + 6.271722 0.4626759 + 1.695465 0.5962273 + 0.431819 -0.9065881 +D 1 1.0 + 2.202605 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/N_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/N_ANO-VT-DZ_gaussian.txt index 4a8b9dd..b2eb7c8 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/N_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/N_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -N 0 -S 9 1.00 - 9047.2248700 0.0003749 - 1357.1837440 0.0029199 - 309.3418810 0.0146886 - 87.7418790 0.0572772 - 28.5638670 0.1554498 - 10.2113820 0.2983027 - 3.8385200 0.2050494 - 0.7467010 -0.5144450 - 0.2248300 -0.5460360 -S 9 1.00 - 9047.2248700 0.0006123 - 1357.1837440 0.0047052 - 309.3418810 0.0239813 - 87.7418790 0.0896457 - 28.5638670 0.2418095 - 10.2113820 0.3727679 - 3.8385200 0.2243059 - 0.7467010 0.1905128 - 0.2248300 0.1873013 -S 9 1.00 - 9047.2248700 0.0000669 - 1357.1837440 0.0003620 - 309.3418810 0.0028811 - 87.7418790 0.0036948 - 28.5638670 0.0269690 - 10.2113820 -0.0815153 - 3.8385200 0.0300094 - 0.7467010 1.5259457 - 0.2248300 -1.4627797 -P 4 1.00 - 13.5518350 0.0400648 - 2.9173950 0.2184642 - 0.7974080 0.5117493 - 0.2185300 0.4595266 -P 4 1.00 - 13.5518350 0.0473317 - 2.9173950 0.3796115 - 0.7974080 0.7263892 - 0.2185300 -0.9935378 -D 1 1.00 - 0.8171110 1.0000000 +N 0 +S 9 1.0 + 9047.224870 0.0003749 + 1357.183744 0.0029199 + 309.341881 0.0146886 + 87.741879 0.0572772 + 28.563867 0.1554498 + 10.211382 0.2983027 + 3.838520 0.2050494 + 0.746701 -0.5144450 + 0.224830 -0.5460360 +S 9 1.0 + 9047.224870 0.0006123 + 1357.183744 0.0047052 + 309.341881 0.0239813 + 87.741879 0.0896457 + 28.563867 0.2418095 + 10.211382 0.3727679 + 3.838520 0.2243059 + 0.746701 0.1905128 + 0.224830 0.1873013 +S 9 1.0 + 9047.224870 0.0000669 + 1357.183744 0.0003620 + 309.341881 0.0028811 + 87.741879 0.0036948 + 28.563867 0.0269690 + 10.211382 -0.0815153 + 3.838520 0.0300094 + 0.746701 1.5259457 + 0.224830 -1.4627797 +P 4 1.0 + 13.551835 0.0400648 + 2.917395 0.2184642 + 0.797408 0.5117493 + 0.218530 0.4595266 +P 4 1.0 + 13.551835 0.0473317 + 2.917395 0.3796115 + 0.797408 0.7263892 + 0.218530 -0.9935378 +D 1 1.0 + 0.817111 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/O_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/O_ANO-VT-DZ_gaussian.txt index dd72595..30e741a 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/O_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/O_ANO-VT-DZ_gaussian.txt @@ -3,49 +3,47 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -O 0 -S 9 1.00 - 11721.8002610 0.0003834 - 1759.2701930 0.0029864 - 400.8615650 0.0150290 - 113.7174650 0.0586830 - 37.0356880 0.1595288 - 13.2720380 0.3043969 - 5.0257720 0.1972741 - 1.0131560 -0.5218877 - 0.3023460 -0.5414456 -S 9 1.00 - 11721.8002610 0.0006205 - 1759.2701930 0.0047666 - 400.8615650 0.0243113 - 113.7174650 0.0908183 - 37.0356880 0.2449097 - 13.2720380 0.3707953 - 5.0257720 0.2191768 - 1.0131560 0.1928423 - 0.3023460 0.1851420 -S 9 1.00 - 11721.8002610 0.0000657 - 1759.2701930 0.0003204 - 400.8615650 0.0029063 - 113.7174650 0.0023775 - 37.0356880 0.0282051 - 13.2720380 -0.1026578 - 5.0257720 0.0648290 - 1.0131560 1.4853245 - 0.3023460 -1.4571148 -P 4 1.00 - 17.7027190 0.0431892 - 3.8545920 0.2309461 - 1.0461610 0.5064725 - 0.2753420 0.4614572 -P 4 1.00 - 17.7027190 0.0536682 - 3.8545920 0.3981555 - 1.0461610 0.6888759 - 0.2753420 -0.9603644 -D 1 1.00 - 1.1851820 1.0000000 +O 0 +S 9 1.0 + 11721.800261 0.0003834 + 1759.270193 0.0029864 + 400.861565 0.0150290 + 113.717465 0.0586830 + 37.035688 0.1595288 + 13.272038 0.3043969 + 5.025772 0.1972741 + 1.013156 -0.5218877 + 0.302346 -0.5414456 +S 9 1.0 + 11721.800261 0.0006205 + 1759.270193 0.0047666 + 400.861565 0.0243113 + 113.717465 0.0908183 + 37.035688 0.2449097 + 13.272038 0.3707953 + 5.025772 0.2191768 + 1.013156 0.1928423 + 0.302346 0.1851420 +S 9 1.0 + 11721.800261 0.0000657 + 1759.270193 0.0003204 + 400.861565 0.0029063 + 113.717465 0.0023775 + 37.035688 0.0282051 + 13.272038 -0.1026578 + 5.025772 0.0648290 + 1.013156 1.4853245 + 0.302346 -1.4571148 +P 4 1.0 + 17.702719 0.0431892 + 3.854592 0.2309461 + 1.046161 0.5064725 + 0.275342 0.4614572 +P 4 1.0 + 17.702719 0.0536682 + 3.854592 0.3981555 + 1.046161 0.6888759 + 0.275342 -0.9603644 +D 1 1.0 + 1.185182 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/P_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/P_ANO-VT-DZ_gaussian.txt index 81d09aa..93e7414 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/P_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/P_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -P 0 -S 12 1.00 - 94840.3522970 0.0000967 - 14220.0528220 0.0007453 - 3236.0120210 0.0039147 - 917.1034070 0.0157700 - 299.5011130 0.0527118 - 108.1004020 0.1301577 - 42.1801570 0.2305634 - 17.2800640 0.1327343 - 4.8580180 -0.4710377 - 1.8180070 -0.6654910 - 0.3372010 0.4643570 - 0.1232000 0.4185514 -S 12 1.00 - 94840.3522970 0.0001490 - 14220.0528220 0.0011534 - 3236.0120210 0.0060111 - 917.1034070 0.0242296 - 299.5011130 0.0785618 - 108.1004020 0.1871803 - 42.1801570 0.2844686 - 17.2800640 0.1538164 - 4.8580180 -0.2137120 - 1.8180070 -0.1658776 - 0.3372010 -0.4108817 - 0.1232000 -0.3229616 -S 12 1.00 - 94840.3522970 0.0001984 - 14220.0528220 0.0015411 - 3236.0120210 0.0079662 - 917.1034070 0.0321819 - 299.5011130 0.1012245 - 108.1004020 0.2338299 - 42.1801570 0.2949023 - 17.2800640 0.1529355 - 4.8580180 0.2054552 - 1.8180070 0.1922567 - 0.3372010 0.1314703 - 0.1232000 0.0933441 -S 12 1.00 - 94840.3522970 0.0000017 - 14220.0528220 0.0000079 - 3236.0120210 0.0000854 - 917.1034070 0.0000962 - 299.5011130 0.0013741 - 108.1004020 -0.0007709 - 42.1801570 0.0084164 - 17.2800640 -0.0149989 - 4.8580180 0.1034867 - 1.8180070 0.0294957 - 0.3372010 -1.5173111 - 0.1232000 1.8469068 -P 8 1.00 - 370.5013760 0.0040365 - 87.3303240 0.0308277 - 27.5901020 0.1328302 - 10.0000370 0.3347916 - 3.8250140 0.4754799 - 1.4940060 0.2401901 - 0.3921010 -0.1798581 - 0.1186000 -0.2001648 -P 8 1.00 - 370.5013760 0.0016347 - 87.3303240 0.0127038 - 27.5901020 0.0526329 - 10.0000370 0.1354815 - 3.8250140 0.1702692 - 1.4940060 0.1457990 - 0.3921010 0.4453094 - 0.1186000 0.4428056 -P 8 1.00 - 370.5013760 0.0003160 - 87.3303240 0.0010818 - 27.5901020 0.0127184 - 10.0000370 0.0103252 - 3.8250140 0.1014321 - 1.4940060 -0.1219492 - 0.3921010 -1.1581929 - 0.1186000 1.1611887 -D 1 1.00 - 0.3730010 1.0000000 +P 0 +S 12 1.0 + 94840.352297 0.0000967 + 14220.052822 0.0007453 + 3236.012021 0.0039147 + 917.103407 0.0157700 + 299.501113 0.0527118 + 108.100402 0.1301577 + 42.180157 0.2305634 + 17.280064 0.1327343 + 4.858018 -0.4710377 + 1.818007 -0.6654910 + 0.337201 0.4643570 + 0.123200 0.4185514 +S 12 1.0 + 94840.352297 0.0001490 + 14220.052822 0.0011534 + 3236.012021 0.0060111 + 917.103407 0.0242296 + 299.501113 0.0785618 + 108.100402 0.1871803 + 42.180157 0.2844686 + 17.280064 0.1538164 + 4.858018 -0.2137120 + 1.818007 -0.1658776 + 0.337201 -0.4108817 + 0.123200 -0.3229616 +S 12 1.0 + 94840.352297 0.0001984 + 14220.052822 0.0015411 + 3236.012021 0.0079662 + 917.103407 0.0321819 + 299.501113 0.1012245 + 108.100402 0.2338299 + 42.180157 0.2949023 + 17.280064 0.1529355 + 4.858018 0.2054552 + 1.818007 0.1922567 + 0.337201 0.1314703 + 0.123200 0.0933441 +S 12 1.0 + 94840.352297 0.0000017 + 14220.052822 0.0000079 + 3236.012021 0.0000854 + 917.103407 0.0000962 + 299.501113 0.0013741 + 108.100402 -0.0007709 + 42.180157 0.0084164 + 17.280064 -0.0149989 + 4.858018 0.1034867 + 1.818007 0.0294957 + 0.337201 -1.5173111 + 0.123200 1.8469068 +P 8 1.0 + 370.501376 0.0040365 + 87.330324 0.0308277 + 27.590102 0.1328302 + 10.000037 0.3347916 + 3.825014 0.4754799 + 1.494006 0.2401901 + 0.392101 -0.1798581 + 0.118600 -0.2001648 +P 8 1.0 + 370.501376 0.0016347 + 87.330324 0.0127038 + 27.590102 0.0526329 + 10.000037 0.1354815 + 3.825014 0.1702692 + 1.494006 0.1457990 + 0.392101 0.4453094 + 0.118600 0.4428056 +P 8 1.0 + 370.501376 0.0003160 + 87.330324 0.0010818 + 27.590102 0.0127184 + 10.000037 0.0103252 + 3.825014 0.1014321 + 1.494006 -0.1219492 + 0.392101 -1.1581929 + 0.118600 1.1611887 +D 1 1.0 + 0.373001 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/SI_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/SI_ANO-VT-DZ_gaussian.txt index 290f614..02150e1 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/SI_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/SI_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -SI 0 -S 12 1.00 - 78860.3072880 0.0001037 - 11820.0460580 0.0008000 - 2692.0104900 0.0041953 - 763.4029750 0.0168403 - 249.6009730 0.0558121 - 90.2803520 0.1352696 - 35.2901380 0.2336584 - 14.5100570 0.1214102 - 4.0530160 -0.4730367 - 1.4820060 -0.6486011 - 0.2517010 0.4532763 - 0.0924300 0.3936270 -S 12 1.00 - 78860.3072880 0.0001529 - 11820.0460580 0.0011827 - 2692.0104900 0.0061506 - 763.4029750 0.0247277 - 249.6009730 0.0794367 - 90.2803520 0.1863662 - 35.2901380 0.2757544 - 14.5100570 0.1394713 - 4.0530160 -0.2204217 - 1.4820060 -0.1600760 - 0.2517010 -0.4239246 - 0.0924300 -0.3236311 -S 12 1.00 - 78860.3072880 0.0002129 - 11820.0460580 0.0016526 - 2692.0104900 0.0085257 - 763.4029750 0.0343395 - 249.6009730 0.1070260 - 90.2803520 0.2432344 - 35.2901380 0.2977659 - 14.5100570 0.1483670 - 4.0530160 0.2053133 - 1.4820060 0.1880908 - 0.2517010 0.1269105 - 0.0924300 0.0876752 -S 12 1.00 - 78860.3072880 0.0000021 - 11820.0460580 0.0000099 - 2692.0104900 0.0001052 - 763.4029750 0.0001179 - 249.6009730 0.0016515 - 90.2803520 -0.0011753 - 35.2901380 0.0095984 - 14.5100570 -0.0188979 - 4.0530160 0.1145390 - 1.4820060 0.0074462 - 0.2517010 -1.4658168 - 0.0924300 1.8381539 -P 8 1.00 - 315.9012310 0.0040092 - 74.4202900 0.0304797 - 23.4800910 0.1300278 - 8.4880330 0.3276143 - 3.2170130 0.4677377 - 1.2290050 0.2691700 - 0.2964010 -0.0543926 - 0.0876800 -0.0807489 -P 8 1.00 - 315.9012310 0.0006718 - 74.4202900 0.0053146 - 23.4800910 0.0208169 - 8.4880330 0.0553404 - 3.2170130 0.0596369 - 1.2290050 0.0802670 - 0.2964010 0.5006982 - 0.0876800 0.5358262 -P 8 1.00 - 315.9012310 0.0002776 - 74.4202900 0.0009066 - 23.4800910 0.0108178 - 8.4880330 0.0079095 - 3.2170130 0.0881151 - 1.2290050 -0.0739584 - 0.2964010 -1.2027039 - 0.0876800 1.1238817 -D 1 1.00 - 0.2750010 1.0000000 +SI 0 +S 12 1.0 + 78860.307288 0.0001037 + 11820.046058 0.0008000 + 2692.010490 0.0041953 + 763.402975 0.0168403 + 249.600973 0.0558121 + 90.280352 0.1352696 + 35.290138 0.2336584 + 14.510057 0.1214102 + 4.053016 -0.4730367 + 1.482006 -0.6486011 + 0.251701 0.4532763 + 0.092430 0.3936270 +S 12 1.0 + 78860.307288 0.0001529 + 11820.046058 0.0011827 + 2692.010490 0.0061506 + 763.402975 0.0247277 + 249.600973 0.0794367 + 90.280352 0.1863662 + 35.290138 0.2757544 + 14.510057 0.1394713 + 4.053016 -0.2204217 + 1.482006 -0.1600760 + 0.251701 -0.4239246 + 0.092430 -0.3236311 +S 12 1.0 + 78860.307288 0.0002129 + 11820.046058 0.0016526 + 2692.010490 0.0085257 + 763.402975 0.0343395 + 249.600973 0.1070260 + 90.280352 0.2432344 + 35.290138 0.2977659 + 14.510057 0.1483670 + 4.053016 0.2053133 + 1.482006 0.1880908 + 0.251701 0.1269105 + 0.092430 0.0876752 +S 12 1.0 + 78860.307288 0.0000021 + 11820.046058 0.0000099 + 2692.010490 0.0001052 + 763.402975 0.0001179 + 249.600973 0.0016515 + 90.280352 -0.0011753 + 35.290138 0.0095984 + 14.510057 -0.0188979 + 4.053016 0.1145390 + 1.482006 0.0074462 + 0.251701 -1.4658168 + 0.092430 1.8381539 +P 8 1.0 + 315.901231 0.0040092 + 74.420290 0.0304797 + 23.480091 0.1300278 + 8.488033 0.3276143 + 3.217013 0.4677377 + 1.229005 0.2691700 + 0.296401 -0.0543926 + 0.087680 -0.0807489 +P 8 1.0 + 315.901231 0.0006718 + 74.420290 0.0053146 + 23.480091 0.0208169 + 8.488033 0.0553404 + 3.217013 0.0596369 + 1.229005 0.0802670 + 0.296401 0.5006982 + 0.087680 0.5358262 +P 8 1.0 + 315.901231 0.0002776 + 74.420290 0.0009066 + 23.480091 0.0108178 + 8.488033 0.0079095 + 3.217013 0.0881151 + 1.229005 -0.0739584 + 0.296401 -1.2027039 + 0.087680 1.1238817 +D 1 1.0 + 0.275001 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-DZ/gaussian/S_ANO-VT-DZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-DZ/gaussian/S_ANO-VT-DZ_gaussian.txt index ce8bb56..3dd2fc1 100644 --- a/ANO-VT-XZ/ANO-VT-DZ/gaussian/S_ANO-VT-DZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-DZ/gaussian/S_ANO-VT-DZ_gaussian.txt @@ -3,88 +3,86 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -S 0 -S 12 1.00 - 110799.9156680 0.0000930 - 16609.9873580 0.0007176 - 3780.9971220 0.0037697 - 1070.9991850 0.0152303 - 349.7997340 0.0510261 - 126.2999040 0.1274531 - 49.2599630 0.2293742 - 20.1599850 0.1406578 - 5.7199960 -0.4730438 - 2.1819980 -0.6793809 - 0.4327000 0.4784376 - 0.1570000 0.4315848 -S 12 1.00 - 110799.9156680 0.0001478 - 16609.9873580 0.0011435 - 3780.9971220 0.0059632 - 1070.9991850 0.0240825 - 349.7997340 0.0783172 - 126.2999040 0.1881843 - 49.2599630 0.2908220 - 20.1599850 0.1635776 - 5.7199960 -0.2081600 - 2.1819980 -0.1692562 - 0.4327000 -0.4062283 - 0.1570000 -0.3178746 -S 12 1.00 - 110799.9156680 0.0001903 - 16609.9873580 0.0014777 - 3780.9971220 0.0076423 - 1070.9991850 0.0309382 - 349.7997340 0.0975796 - 126.2999040 0.2273712 - 49.2599630 0.2918594 - 20.1599850 0.1551506 - 5.7199960 0.2055763 - 2.1819980 0.1948899 - 0.4327000 0.1358967 - 0.1570000 0.0959383 -S 12 1.00 - 110799.9156680 0.0000017 - 16609.9873580 0.0000071 - 3780.9971220 0.0000746 - 1070.9991850 0.0000917 - 349.7997340 0.0012115 - 126.2999040 -0.0004521 - 49.2599630 0.0075779 - 20.1599850 -0.0121572 - 5.7199960 0.0920294 - 2.1819980 0.0450395 - 0.4327000 -1.5066933 - 0.1570000 1.8419500 -P 8 1.00 - 399.6996960 0.0041037 - 94.1899280 0.0311819 - 29.7499770 0.1333689 - 10.7699920 0.3255415 - 4.1189970 0.4402857 - 1.6249990 0.1326285 - 0.4726000 -0.3748049 - 0.1407000 -0.3536226 -P 8 1.00 - 399.6996960 0.0029338 - 94.1899280 0.0225301 - 29.7499770 0.0935989 - 10.7699920 0.2311033 - 4.1189970 0.2840933 - 1.6249990 0.1846626 - 0.4726000 0.3416838 - 0.1407000 0.3108976 -P 8 1.00 - 399.6996960 0.0002236 - 94.1899280 0.0004214 - 29.7499770 0.0100918 - 10.7699920 0.0041224 - 4.1189970 0.0888768 - 1.6249990 -0.1696530 - 0.4726000 -1.0543874 - 0.1407000 1.1722155 -D 1 1.00 - 0.4790000 1.0000000 +S 0 +S 12 1.0 + 110799.915668 0.0000930 + 16609.987358 0.0007176 + 3780.997122 0.0037697 + 1070.999185 0.0152303 + 349.799734 0.0510261 + 126.299904 0.1274531 + 49.259963 0.2293742 + 20.159985 0.1406578 + 5.719996 -0.4730438 + 2.181998 -0.6793809 + 0.432700 0.4784376 + 0.157000 0.4315848 +S 12 1.0 + 110799.915668 0.0001478 + 16609.987358 0.0011435 + 3780.997122 0.0059632 + 1070.999185 0.0240825 + 349.799734 0.0783172 + 126.299904 0.1881843 + 49.259963 0.2908220 + 20.159985 0.1635776 + 5.719996 -0.2081600 + 2.181998 -0.1692562 + 0.432700 -0.4062283 + 0.157000 -0.3178746 +S 12 1.0 + 110799.915668 0.0001903 + 16609.987358 0.0014777 + 3780.997122 0.0076423 + 1070.999185 0.0309382 + 349.799734 0.0975796 + 126.299904 0.2273712 + 49.259963 0.2918594 + 20.159985 0.1551506 + 5.719996 0.2055763 + 2.181998 0.1948899 + 0.432700 0.1358967 + 0.157000 0.0959383 +S 12 1.0 + 110799.915668 0.0000017 + 16609.987358 0.0000071 + 3780.997122 0.0000746 + 1070.999185 0.0000917 + 349.799734 0.0012115 + 126.299904 -0.0004521 + 49.259963 0.0075779 + 20.159985 -0.0121572 + 5.719996 0.0920294 + 2.181998 0.0450395 + 0.432700 -1.5066933 + 0.157000 1.8419500 +P 8 1.0 + 399.699696 0.0041037 + 94.189928 0.0311819 + 29.749977 0.1333689 + 10.769992 0.3255415 + 4.118997 0.4402857 + 1.624999 0.1326285 + 0.472600 -0.3748049 + 0.140700 -0.3536226 +P 8 1.0 + 399.699696 0.0029338 + 94.189928 0.0225301 + 29.749977 0.0935989 + 10.769992 0.2311033 + 4.118997 0.2840933 + 1.624999 0.1846626 + 0.472600 0.3416838 + 0.140700 0.3108976 +P 8 1.0 + 399.699696 0.0002236 + 94.189928 0.0004214 + 29.749977 0.0100918 + 10.769992 0.0041224 + 4.118997 0.0888768 + 1.624999 -0.1696530 + 0.472600 -1.0543874 + 0.140700 1.1722155 +D 1 1.0 + 0.479000 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-QZ/gaussian/AL_ANO-VT-QZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-QZ/gaussian/AL_ANO-VT-QZ_gaussian.txt index c4638e9..732a996 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/AL_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/AL_ANO-VT-QZ_gaussian.txt @@ -3,189 +3,187 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AL 0 -S 16 1.00 - 419600.5021190 0.0000117 - 62830.0751860 0.0000913 - 14290.0171000 0.0004806 - 4038.0048320 0.0020256 - 1312.0015700 0.0073327 - 470.5005630 0.0230900 - 181.8002180 0.0627224 - 74.4600890 0.1367282 - 31.9000380 0.2179515 - 13.9600170 0.1684026 - 5.1800060 -0.1654269 - 2.2650030 -0.5250087 - 0.9664010 -0.4383708 - 0.2447000 0.1770757 - 0.1184000 0.4519451 - 0.0502100 0.1787101 -S 16 1.00 - 419600.5021190 0.0000171 - 62830.0751860 0.0001328 - 14290.0171000 0.0006984 - 4038.0048320 0.0029445 - 1312.0015700 0.0106078 - 470.5005630 0.0332012 - 181.8002180 0.0881759 - 74.4600890 0.1843037 - 31.9000380 0.2616867 - 13.9600170 0.1743674 - 5.1800060 -0.0596142 - 2.2650030 -0.1996310 - 0.9664010 -0.0394706 - 0.2447000 -0.1905677 - 0.1184000 -0.4111209 - 0.0502100 -0.1701264 -S 16 1.00 - 419600.5021190 0.0000203 - 62830.0751860 0.0001581 - 14290.0171000 0.0008305 - 4038.0048320 0.0035024 - 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0.1540000 0.8098899 - 0.4010000 -1.2590411 -G 1 1.00 - 0.3570000 1.0000000 +AL 0 +S 16 1.0 + 419600.502119 0.0000117 + 62830.075186 0.0000913 + 14290.017100 0.0004806 + 4038.004832 0.0020256 + 1312.001570 0.0073327 + 470.500563 0.0230900 + 181.800218 0.0627224 + 74.460089 0.1367282 + 31.900038 0.2179515 + 13.960017 0.1684026 + 5.180006 -0.1654269 + 2.265003 -0.5250087 + 0.966401 -0.4383708 + 0.244700 0.1770757 + 0.118400 0.4519451 + 0.050210 0.1787101 +S 16 1.0 + 419600.502119 0.0000171 + 62830.075186 0.0001328 + 14290.017100 0.0006984 + 4038.004832 0.0029445 + 1312.001570 0.0106078 + 470.500563 0.0332012 + 181.800218 0.0881759 + 74.460089 0.1843037 + 31.900038 0.2616867 + 13.960017 0.1743674 + 5.180006 -0.0596142 + 2.265003 -0.1996310 + 0.966401 -0.0394706 + 0.244700 -0.1905677 + 0.118400 -0.4111209 + 0.050210 -0.1701264 +S 16 1.0 + 419600.502119 0.0000203 + 62830.075186 0.0001581 + 14290.017100 0.0008305 + 4038.004832 0.0035024 + 1312.001570 0.0125611 + 470.500563 0.0391053 + 181.800218 0.1016590 + 74.460089 0.2038889 + 31.900038 0.2531560 + 13.960017 0.1352861 + 5.180006 0.1083790 + 2.265003 0.2359027 + 0.966401 0.1273351 + 0.244700 0.0690954 + 0.118400 0.1366134 + 0.050210 0.0582419 +S 16 1.0 + 419600.502119 0.0000011 + 62830.075186 0.0000082 + 14290.017100 0.0000450 + 4038.004832 0.0001782 + 1312.001570 0.0006794 + 470.500563 0.0018639 + 181.800218 0.0050730 + 74.460089 0.0062304 + 31.900038 0.0046539 + 13.960017 -0.0144884 + 5.180006 0.0530618 + 2.265003 -0.0100934 + 0.966401 -0.1136536 + 0.244700 1.7130199 + 0.118400 -0.5196201 + 0.050210 -0.6414360 +S 16 1.0 + 419600.502119 0.0000045 + 62830.075186 0.0000015 + 14290.017100 0.0000144 + 4038.004832 0.0000251 + 1312.001570 0.0002487 + 470.500563 0.0001235 + 181.800218 0.0023529 + 74.460089 -0.0022181 + 31.900038 0.0102159 + 13.960017 -0.0255599 + 5.180006 0.0710965 + 2.265003 -0.1874884 + 0.966401 0.2034190 + 0.244700 0.3072448 + 0.118400 -0.6236381 + 0.050210 1.2991686 +S 16 1.0 + 419600.502119 0.0000081 + 62830.075186 0.0000041 + 14290.017100 -0.0000111 + 4038.004832 0.0001366 + 1312.001570 -0.0003477 + 470.500563 0.0021904 + 181.800218 -0.0055309 + 74.460089 0.0215896 + 31.900038 -0.0524478 + 13.960017 0.1177467 + 5.180006 -0.2406492 + 2.265003 1.0574016 + 0.966401 -1.4694367 + 0.244700 -0.1017863 + 0.118400 -0.3670791 + 0.050210 0.2464855 +P 11 1.0 + 891.301067 0.0004956 + 211.300253 0.0041904 + 68.280082 0.0214190 + 25.700031 0.0770042 + 10.630013 0.1958389 + 4.602006 0.3371400 + 2.015002 0.3784504 + 0.870601 0.2055765 + 0.297200 0.0083557 + 0.110000 -0.0281753 + 0.039890 -0.0120973 +P 11 1.0 + 891.301067 0.0000313 + 211.300253 0.0002655 + 68.280082 0.0013230 + 25.700031 0.0046353 + 10.630013 0.0108259 + 4.602006 0.0181136 + 2.015002 0.0135936 + 0.870601 0.0153150 + 0.297200 0.2706486 + 0.110000 0.5572244 + 0.039890 0.2866552 +P 11 1.0 + 891.301067 0.0000123 + 211.300253 0.0000415 + 68.280082 0.0005275 + 25.700031 0.0005090 + 10.630013 0.0044382 + 4.602006 -0.0064677 + 2.015002 0.0062596 + 0.870601 -0.0922513 + 0.297200 0.9112924 + 0.110000 0.0231361 + 0.039890 -0.9005181 +P 11 1.0 + 891.301067 0.0000728 + 211.300253 -0.0000163 + 68.280082 0.0033718 + 25.700031 -0.0017772 + 10.630013 0.0427180 + 4.602006 -0.0346700 + 2.015002 0.2419870 + 0.870601 -0.3019217 + 0.297200 -1.0705503 + 0.110000 1.0491113 + 0.039890 -1.0233331 +P 11 1.0 + 891.301067 0.0003160 + 211.300253 0.0007608 + 68.280082 0.0144063 + 25.700031 0.0092533 + 10.630013 0.1691696 + 4.602006 -0.0419389 + 2.015002 0.7801910 + 0.870601 -1.5490190 + 0.297200 0.1383645 + 0.110000 -0.2000988 + 0.039890 0.3001362 +D 3 1.0 + 0.080400 0.3744786 + 0.199000 0.5758826 + 0.494001 0.1853717 +D 3 1.0 + 0.080400 1.1438654 + 0.199000 -0.5974890 + 0.494001 -0.4545978 +D 3 1.0 + 0.080400 0.2215313 + 0.199000 -0.5606984 + 0.494001 1.2943599 +F 2 1.0 + 0.154000 0.6747025 + 0.401000 0.4340086 +F 2 1.0 + 0.154000 0.8098899 + 0.401000 -1.2590411 +G 1 1.0 + 0.357000 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-QZ/gaussian/AR_ANO-VT-QZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-QZ/gaussian/AR_ANO-VT-QZ_gaussian.txt index 8fe9f1f..1e9a7e3 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/AR_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/AR_ANO-VT-QZ_gaussian.txt @@ -3,189 +3,187 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AR 0 -S 16 1.00 - 950608.4127900 0.0000089 - 142301.2593520 0.0000689 - 32360.2863850 0.0003631 - 9145.0809330 0.0015325 - 2970.0262840 0.0055760 - 1064.0094160 0.0177885 - 410.8036360 0.0496781 - 168.0014870 0.1148515 - 71.9906370 0.2009080 - 31.6702800 0.1964375 - 12.8901140 -0.0827099 - 5.9290520 -0.5520746 - 2.6780240 -0.5581042 - 0.9416080 0.1992459 - 0.4239040 0.5416328 - 0.1714020 0.2191020 -S 16 1.00 - 950608.4127900 0.0000154 - 142301.2593520 0.0001194 - 32360.2863850 0.0006286 - 9145.0809330 0.0026530 - 2970.0262840 0.0096073 - 1064.0094160 0.0304151 - 410.8036360 0.0828916 - 168.0014870 0.1824670 - 71.9906370 0.2823869 - 31.6702800 0.2284817 - 12.8901140 -0.0153102 - 5.9290520 -0.1963766 - 2.6780240 -0.0716893 - 0.9416080 -0.1862732 - 0.4239040 -0.3787887 - 0.1714020 -0.1583828 -S 16 1.00 - 950608.4127900 0.0000159 - 142301.2593520 0.0001233 - 32360.2863850 0.0006487 - 9145.0809330 0.0027358 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -BE 0 -S 12 1.00 - 14630.4535340 0.0000546 - 2191.0679220 0.0004248 - 498.2154440 0.0022227 - 140.9043680 0.0092349 - 45.8614220 0.0316580 - 16.4705110 0.0885110 - 6.3191960 0.1884173 - 2.5350790 0.2798759 - 1.0350320 0.2102481 - 0.2528080 -0.2348295 - 0.1052030 -0.5642012 - 0.0426110 -0.2156452 -S 12 1.00 - 14630.4535340 0.0000777 - 2191.0679220 0.0006035 - 498.2154440 0.0031598 - 140.9043680 0.0130743 - 45.8614220 0.0446549 - 16.4705110 0.1224891 - 6.3191960 0.2525119 - 2.5350790 0.3255625 - 1.0350320 0.1545723 - 0.2528080 0.1155579 - 0.1052030 0.2406757 - 0.0426110 0.0957620 -S 12 1.00 - 14630.4535340 0.0000136 - 2191.0679220 0.0000936 - 498.2154440 0.0005802 - 140.9043680 0.0018520 - 45.8614220 0.0082324 - 16.4705110 0.0112757 - 6.3191960 0.0382514 - 2.5350790 -0.0615937 - 1.0350320 -0.0344997 - 0.2528080 1.5041531 - 0.1052030 -0.4152181 - 0.0426110 -0.6258464 -S 12 1.00 - 14630.4535340 -0.0000036 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -B 0 -S 12 1.00 - 23871.6231880 0.0000537 - 3575.2431040 0.0004177 - 812.8552710 0.0021861 - 229.7156200 0.0091206 - 74.6950790 0.0314404 - 26.8118230 0.0892574 - 10.3207020 0.1924138 - 4.1782840 0.2912679 - 1.7271170 0.2100994 - 0.4704320 -0.2425185 - 0.1896130 -0.5456626 - 0.0739450 -0.2405663 -S 12 1.00 - 23871.6231880 0.0000739 - 3575.2431040 0.0005735 - 812.8552710 0.0030068 - 229.7156200 0.0124676 - 74.6950790 0.0428703 - 26.8118230 0.1187167 - 10.3207020 0.2471132 - 4.1782840 0.3167294 - 1.7271170 0.1561712 - 0.4704320 0.1220659 - 0.1896130 0.2363699 - 0.0739450 0.1084766 -S 12 1.00 - 23871.6231880 0.0000123 - 3575.2431040 0.0000899 - 812.8552710 0.0005071 - 229.7156200 0.0018659 - 74.6950790 0.0070642 - 26.8118230 0.0138831 - 10.3207020 0.0301222 - 4.1782840 -0.0368889 - 1.7271170 -0.0540948 - 0.4704320 1.2504516 - 0.1896130 -0.1559276 - 0.0739450 -0.9685823 -S 12 1.00 - 23871.6231880 0.0000069 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -CL 0 -S 16 1.00 - 834905.4712400 0.0000091 - 125000.8191460 0.0000704 - 28430.1863070 0.0003710 - 8033.0526420 0.0015672 - 2608.0170910 0.0057001 - 933.9061200 0.0181927 - 360.0023590 0.0507867 - 147.0009630 0.1168249 - 62.8804120 0.2023793 - 27.6001810 0.1924186 - 11.0800730 -0.0934590 - 5.0750330 -0.5466719 - 2.2780150 -0.5437079 - 0.7775050 0.1948666 - 0.3527020 0.5346271 - 0.1431010 0.2153154 -S 16 1.00 - 834905.4712400 0.0000156 - 125000.8191460 0.0001209 - 28430.1863070 0.0006363 - 8033.0526420 0.0026873 - 2608.0170910 0.0097279 - 933.9061200 0.0308185 - 360.0023590 0.0839765 - 147.0009630 0.1840843 - 62.8804120 0.2822609 - 27.6001810 0.2229235 - 11.0800730 -0.0218109 - 5.0750330 -0.1984170 - 2.2780150 -0.0685850 - 0.7775050 -0.1834739 - 0.3527020 -0.3818799 - 0.1431010 -0.1592586 -S 16 1.00 - 834905.4712400 0.0000162 - 125000.8191460 0.0001259 - 28430.1863070 0.0006623 - 8033.0526420 0.0027952 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -C 0 -S 12 1.00 - 33980.9174660 0.0000550 - 5089.1374040 0.0004278 - 1157.0312390 0.0022408 - 326.6088180 0.0093692 - 106.1028650 0.0323560 - 38.1110290 0.0918389 - 14.7503980 0.1967628 - 6.0351630 0.2941050 - 2.5300680 0.1990918 - 0.7355200 -0.2546181 - 0.2905080 -0.5338865 - 0.1111030 -0.2527813 -S 12 1.00 - 33980.9174660 0.0000755 - 5089.1374040 0.0005858 - 1157.0312390 0.0030753 - 326.6088180 0.0127697 - 106.1028650 0.0439693 - 38.1110290 0.1213149 - 14.7503980 0.2495866 - 6.0351630 0.3101175 - 2.5300680 0.1515411 - 0.7355200 0.1263171 - 0.2905080 0.2294442 - 0.1111030 0.1128173 -S 12 1.00 - 33980.9174660 0.0000112 - 5089.1374040 0.0000841 - 1157.0312390 0.0004592 - 326.6088180 0.0017716 - 106.1028650 0.0063430 - 38.1110290 0.0137274 - 14.7503980 0.0253418 - 6.0351630 -0.0272723 - 2.5300680 -0.0500313 - 0.7355200 1.0328533 - 0.2905080 0.0240769 - 0.1111030 -1.1367505 -S 12 1.00 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -F 0 -S 12 1.00 - 74528.2709140 0.0000576 - 11169.7408580 0.0004479 - 2542.9410030 0.0023364 - 720.9832730 0.0097051 - 235.8945270 0.0331717 - 85.5980140 0.0937715 - 33.5492220 0.2005903 - 13.9296770 0.2988561 - 5.9148630 0.1853592 - 1.8429570 -0.2755327 - 0.7123830 -0.5296516 - 0.2636940 -0.2530894 -S 12 1.00 - 74528.2709140 0.0000791 - 11169.7408580 0.0006134 - 2542.9410030 0.0032078 - 720.9832730 0.0132153 - 235.8945270 0.0450080 - 85.5980140 0.1229511 - 33.5492220 0.2503991 - 13.9296770 0.3032541 - 5.9148630 0.1512073 - 1.8429570 0.1327891 - 0.7123830 0.2222659 - 0.2636940 0.1095728 -S 12 1.00 - 74528.2709140 0.0000125 - 11169.7408580 0.0000948 - 2542.9410030 0.0005137 - 720.9832730 0.0019701 - 235.8945270 0.0069046 - 85.5980140 0.0145440 - 33.5492220 0.0243527 - 13.9296770 -0.0429777 - 5.9148630 -0.0379213 - 1.8429570 1.1382712 - 0.7123830 -0.1373002 - 0.2636940 -1.0047235 -S 12 1.00 - 74528.2709140 0.0000094 - 11169.7408580 0.0000388 - 2542.9410030 0.0004635 - 720.9832730 0.0003930 - 235.8945270 0.0074760 - 85.5980140 -0.0082428 - 33.5492220 0.0455299 - 13.9296770 -0.2309181 - 5.9148630 0.2810486 - 1.8429570 0.9431641 - 0.7123830 -1.0881126 - 0.2636940 1.2175320 -S 12 1.00 - 74528.2709140 -0.0000017 - 11169.7408580 0.0001406 - 2542.9410030 -0.0004318 - 720.9832730 0.0048702 - 235.8945270 -0.0116949 - 85.5980140 0.0884529 - 33.5492220 -0.1363057 - 13.9296770 1.0170333 - 5.9148630 -1.7799787 - 1.8429570 0.1566531 - 0.7123830 -0.2806098 - 0.2636940 0.2374050 -P 6 1.00 - 80.3881350 0.0063810 - 18.6295680 0.0444268 - 5.6938680 0.1697535 - 1.9529550 0.3636586 - 0.6701840 0.4333265 - 0.2165950 0.2516841 -P 6 1.00 - 80.3881350 0.0086727 - 18.6295680 0.0569291 - 5.6938680 0.2574542 - 1.9529550 0.6241976 - 0.6701840 -0.2091592 - 0.2165950 -0.7257066 -P 6 1.00 - 80.3881350 0.0176121 - 18.6295680 0.0784599 - 5.6938680 0.6301530 - 1.9529550 0.4489211 - 0.6701840 -1.1887119 - 0.2165950 0.9586523 -P 6 1.00 - 80.3881350 0.0278562 - 18.6295680 0.2246464 - 5.6938680 1.1361070 - 1.9529550 -0.6591734 - 0.6701840 0.2035414 - 0.2165950 -0.2046295 -D 3 1.00 - 5.0138840 0.1257798 - 1.7249600 0.5438823 - 0.5859860 0.4980126 -D 3 1.00 - 5.0138840 0.4169575 - 1.7249600 0.7563590 - 0.5859860 -0.9313321 -D 3 1.00 - 5.0138840 1.2067250 - 1.7249600 -0.4437621 - 0.5859860 0.1798603 -F 2 1.00 - 3.5619170 0.3189448 - 1.1479730 0.8006249 -F 2 1.00 - 3.5619170 1.1490951 - 1.1479730 -0.4577648 -G 1 1.00 - 2.3759450 1.0000000 +F 0 +S 12 1.0 + 74528.270914 0.0000576 + 11169.740858 0.0004479 + 2542.941003 0.0023364 + 720.983273 0.0097051 + 235.894527 0.0331717 + 85.598014 0.0937715 + 33.549222 0.2005903 + 13.929677 0.2988561 + 5.914863 0.1853592 + 1.842957 -0.2755327 + 0.712383 -0.5296516 + 0.263694 -0.2530894 +S 12 1.0 + 74528.270914 0.0000791 + 11169.740858 0.0006134 + 2542.941003 0.0032078 + 720.983273 0.0132153 + 235.894527 0.0450080 + 85.598014 0.1229511 + 33.549222 0.2503991 + 13.929677 0.3032541 + 5.914863 0.1512073 + 1.842957 0.1327891 + 0.712383 0.2222659 + 0.263694 0.1095728 +S 12 1.0 + 74528.270914 0.0000125 + 11169.740858 0.0000948 + 2542.941003 0.0005137 + 720.983273 0.0019701 + 235.894527 0.0069046 + 85.598014 0.0145440 + 33.549222 0.0243527 + 13.929677 -0.0429777 + 5.914863 -0.0379213 + 1.842957 1.1382712 + 0.712383 -0.1373002 + 0.263694 -1.0047235 +S 12 1.0 + 74528.270914 0.0000094 + 11169.740858 0.0000388 + 2542.941003 0.0004635 + 720.983273 0.0003930 + 235.894527 0.0074760 + 85.598014 -0.0082428 + 33.549222 0.0455299 + 13.929677 -0.2309181 + 5.914863 0.2810486 + 1.842957 0.9431641 + 0.712383 -1.0881126 + 0.263694 1.2175320 +S 12 1.0 + 74528.270914 -0.0000017 + 11169.740858 0.0001406 + 2542.941003 -0.0004318 + 720.983273 0.0048702 + 235.894527 -0.0116949 + 85.598014 0.0884529 + 33.549222 -0.1363057 + 13.929677 1.0170333 + 5.914863 -1.7799787 + 1.842957 0.1566531 + 0.712383 -0.2806098 + 0.263694 0.2374050 +P 6 1.0 + 80.388135 0.0063810 + 18.629568 0.0444268 + 5.693868 0.1697535 + 1.952955 0.3636586 + 0.670184 0.4333265 + 0.216595 0.2516841 +P 6 1.0 + 80.388135 0.0086727 + 18.629568 0.0569291 + 5.693868 0.2574542 + 1.952955 0.6241976 + 0.670184 -0.2091592 + 0.216595 -0.7257066 +P 6 1.0 + 80.388135 0.0176121 + 18.629568 0.0784599 + 5.693868 0.6301530 + 1.952955 0.4489211 + 0.670184 -1.1887119 + 0.216595 0.9586523 +P 6 1.0 + 80.388135 0.0278562 + 18.629568 0.2246464 + 5.693868 1.1361070 + 1.952955 -0.6591734 + 0.670184 0.2035414 + 0.216595 -0.2046295 +D 3 1.0 + 5.013884 0.1257798 + 1.724960 0.5438823 + 0.585986 0.4980126 +D 3 1.0 + 5.013884 0.4169575 + 1.724960 0.7563590 + 0.585986 -0.9313321 +D 3 1.0 + 5.013884 1.2067250 + 1.724960 -0.4437621 + 0.585986 0.1798603 +F 2 1.0 + 3.561917 0.3189448 + 1.147973 0.8006249 +F 2 1.0 + 3.561917 1.1490951 + 1.147973 -0.4577648 +G 1 1.0 + 2.375945 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-QZ/gaussian/HE_ANO-VT-QZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-QZ/gaussian/HE_ANO-VT-QZ_gaussian.txt index 4133dbd..ef2872f 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/HE_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/HE_ANO-VT-QZ_gaussian.txt @@ -3,59 +3,57 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -HE 0 -S 7 1.00 - 530.1042740 0.0009415 - 79.5507470 0.0072299 - 18.1047910 0.0360970 - 5.1004360 0.1285853 - 1.6138840 0.3087692 - 0.5379280 0.4495145 - 0.1838560 0.2421344 -S 7 1.00 - 530.1042740 0.0014901 - 79.5507470 0.0121491 - 18.1047910 0.0630817 - 5.1004360 0.3369488 - 1.6138840 0.7971723 - 0.5379280 -0.3046675 - 0.1838560 -0.6396560 -S 7 1.00 - 530.1042740 0.0022052 - 79.5507470 0.0213406 - 18.1047910 0.1075318 - 5.1004360 0.9090266 - 1.6138840 0.0170089 - 0.5379280 -0.7478512 - 0.1838560 0.8672570 -S 7 1.00 - 530.1042740 0.0036284 - 79.5507470 0.0165707 - 18.1047910 0.2423552 - 5.1004360 1.1274072 - 1.6138840 -0.8207115 - 0.5379280 0.5911828 - 0.1838560 -0.6862897 -P 3 1.00 - 6.0121950 0.0739292 - 1.7502970 0.4765599 - 0.5617000 0.5741893 -P 3 1.00 - 6.0121950 0.3809304 - 1.7502970 0.9655416 - 0.5617000 -0.8504169 -P 3 1.00 - 6.0121950 1.1686168 - 1.7502970 -0.3429052 - 0.5617000 0.1341369 -D 2 1.00 - 4.3120500 0.2159579 - 1.2267120 0.8701618 -D 2 1.00 - 4.3120500 1.1162905 - 1.2267120 -0.2770425 -F 1 1.00 - 2.6881350 1.0000000 +HE 0 +S 7 1.0 + 530.104274 0.0009415 + 79.550747 0.0072299 + 18.104791 0.0360970 + 5.100436 0.1285853 + 1.613884 0.3087692 + 0.537928 0.4495145 + 0.183856 0.2421344 +S 7 1.0 + 530.104274 0.0014901 + 79.550747 0.0121491 + 18.104791 0.0630817 + 5.100436 0.3369488 + 1.613884 0.7971723 + 0.537928 -0.3046675 + 0.183856 -0.6396560 +S 7 1.0 + 530.104274 0.0022052 + 79.550747 0.0213406 + 18.104791 0.1075318 + 5.100436 0.9090266 + 1.613884 0.0170089 + 0.537928 -0.7478512 + 0.183856 0.8672570 +S 7 1.0 + 530.104274 0.0036284 + 79.550747 0.0165707 + 18.104791 0.2423552 + 5.100436 1.1274072 + 1.613884 -0.8207115 + 0.537928 0.5911828 + 0.183856 -0.6862897 +P 3 1.0 + 6.012195 0.0739292 + 1.750297 0.4765599 + 0.561700 0.5741893 +P 3 1.0 + 6.012195 0.3809304 + 1.750297 0.9655416 + 0.561700 -0.8504169 +P 3 1.0 + 6.012195 1.1686168 + 1.750297 -0.3429052 + 0.561700 0.1341369 +D 2 1.0 + 4.312050 0.2159579 + 1.226712 0.8701618 +D 2 1.0 + 4.312050 1.1162905 + 1.226712 -0.2770425 +F 1 1.0 + 2.688135 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-QZ/gaussian/H_ANO-VT-QZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-QZ/gaussian/H_ANO-VT-QZ_gaussian.txt index 5e9d9aa..5eed8ba 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/H_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/H_ANO-VT-QZ_gaussian.txt @@ -3,55 +3,53 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -H 0 -S 6 1.00 - 82.6596760 0.0020060 - 12.4129550 0.0153430 - 2.8246720 0.0755791 - 0.7978900 0.2568752 - 0.2581610 0.4973684 - 0.0899110 0.2961332 -S 6 1.00 - 82.6596760 0.0042064 - 12.4129550 0.0282250 - 2.8246720 0.2266463 - 0.7978900 1.0089565 - 0.2581610 -0.5746877 - 0.0899110 -0.5648965 -S 6 1.00 - 82.6596760 0.0087320 - 12.4129550 0.0374035 - 2.8246720 0.9034366 - 0.7978900 -0.0303496 - 0.2581610 -0.4660375 - 0.0899110 0.7843165 -S 6 1.00 - 82.6596760 0.0053860 - 12.4129550 0.0617258 - 2.8246720 0.9914242 - 0.7978900 -0.4903347 - 0.2581610 0.4276035 - 0.0899110 -0.9098966 -P 3 1.00 - 2.2925460 0.1819309 - 0.8382000 0.4743125 - 0.2920700 0.4810580 -P 3 1.00 - 2.2925460 0.3254991 - 0.8382000 1.0033384 - 0.2920700 -1.1123696 -P 3 1.00 - 2.2925460 1.2920382 - 0.8382000 -0.4590710 - 0.2920700 -0.0360010 -D 2 1.00 - 2.0624910 0.5736448 - 0.6621580 0.5497288 -D 2 1.00 - 2.0624910 1.0728789 - 0.6621580 -1.1195546 -F 1 1.00 - 1.3973330 1.0000000 +H 0 +S 6 1.0 + 82.659676 0.0020060 + 12.412955 0.0153430 + 2.824672 0.0755791 + 0.797890 0.2568752 + 0.258161 0.4973684 + 0.089911 0.2961332 +S 6 1.0 + 82.659676 0.0042064 + 12.412955 0.0282250 + 2.824672 0.2266463 + 0.797890 1.0089565 + 0.258161 -0.5746877 + 0.089911 -0.5648965 +S 6 1.0 + 82.659676 0.0087320 + 12.412955 0.0374035 + 2.824672 0.9034366 + 0.797890 -0.0303496 + 0.258161 -0.4660375 + 0.089911 0.7843165 +S 6 1.0 + 82.659676 0.0053860 + 12.412955 0.0617258 + 2.824672 0.9914242 + 0.797890 -0.4903347 + 0.258161 0.4276035 + 0.089911 -0.9098966 +P 3 1.0 + 2.292546 0.1819309 + 0.838200 0.4743125 + 0.292070 0.4810580 +P 3 1.0 + 2.292546 0.3254991 + 0.838200 1.0033384 + 0.292070 -1.1123696 +P 3 1.0 + 2.292546 1.2920382 + 0.838200 -0.4590710 + 0.292070 -0.0360010 +D 2 1.0 + 2.062491 0.5736448 + 0.662158 0.5497288 +D 2 1.0 + 2.062491 1.0728789 + 0.662158 -1.1195546 +F 1 1.0 + 1.397333 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-QZ/gaussian/LI_ANO-VT-QZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-QZ/gaussian/LI_ANO-VT-QZ_gaussian.txt index fc0218e..d0a92fe 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/LI_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/LI_ANO-VT-QZ_gaussian.txt @@ -3,120 +3,118 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -LI 0 -S 12 1.00 - 6601.0505390 0.0001170 - 989.7075770 0.0009110 - 225.7017280 0.0047280 - 64.2904920 0.0191970 - 21.1801620 0.0630470 - 7.7240590 0.1632079 - 3.0030230 0.3148268 - 1.2120090 0.3939358 - 0.4930040 0.1969179 - 0.0951510 0.0099970 - 0.0479100 -0.0054020 - 0.0222000 0.0017040 -S 12 1.00 - 6601.0505390 -0.0000180 - 989.7075770 -0.0001420 - 225.7017280 -0.0007410 - 64.2904920 -0.0030200 - 21.1801620 -0.0101230 - 7.7240590 -0.0270940 - 3.0030230 -0.0573590 - 1.2120090 -0.0938950 - 0.4930040 -0.1210910 - 0.0951510 0.2766080 - 0.0479100 0.5495480 - 0.0222000 0.2773850 -S 12 1.00 - 6601.0505390 0.0000043 - 989.7075770 0.0000310 - 225.7017280 0.0001798 - 64.2904920 0.0006058 - 21.1801620 0.0023201 - 7.7240590 0.0033294 - 3.0030230 0.0078480 - 1.2120090 -0.0155154 - 0.4930040 -0.0705762 - 0.0951510 1.7631826 - 0.0479100 -0.6180098 - 0.0222000 -0.8758102 -S 12 1.00 - 6601.0505390 0.0000345 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -MG 0 -S 16 1.00 - 327601.4118240 0.0000139 - 49050.2113860 0.0001084 - 11150.0480520 0.0005711 - 3152.0135840 0.0024030 - 1025.0044170 0.0086611 - 368.8015890 0.0269098 - 143.2006170 0.0717003 - 58.9602540 0.1511317 - 25.4001090 0.2298765 - 11.1500480 0.1583294 - 4.0040170 -0.2030039 - 1.7010070 -0.5236105 - 0.7060030 -0.3836064 - 0.1410010 0.1982344 - 0.0680800 0.3870478 - 0.0306300 0.1307693 -S 16 1.00 - 327601.4118240 0.0000173 - 49050.2113860 0.0001345 - 11150.0480520 0.0007073 - 3152.0135840 0.0029768 - 1025.0044170 0.0106792 - 368.8015890 0.0329960 - 143.2006170 0.0860498 - 58.9602540 0.1744463 - 25.4001090 0.2375609 - 11.1500480 0.1446081 - 4.0040170 -0.0721939 - 1.7010070 -0.1909295 - 0.7060030 -0.0193097 - 0.1410010 -0.2425527 - 0.0680800 -0.4268088 - 0.0306300 -0.1513010 -S 16 1.00 - 327601.4118240 0.0000234 - 49050.2113860 0.0001822 - 11150.0480520 0.0009569 - 3152.0135840 0.0040308 - 1025.0044170 0.0143834 - 368.8015890 0.0442421 - 143.2006170 0.1127619 - 58.9602540 0.2197263 - 25.4001090 0.2598927 - 11.1500480 0.1319371 - 4.0040170 0.1176686 - 1.7010070 0.2339511 - 0.7060030 0.1125018 - 0.1410010 0.0722566 - 0.0680800 0.1194776 - 0.0306300 0.0437774 -S 16 1.00 - 327601.4118240 0.0000058 - 49050.2113860 0.0000073 - 11150.0480520 0.0000423 - 3152.0135840 0.0001565 - 1025.0044170 0.0006470 - 368.8015890 0.0015497 - 143.2006170 0.0048389 - 58.9602540 0.0037914 - 25.4001090 0.0063772 - 11.1500480 -0.0187349 - 4.0040170 0.0714159 - 1.7010070 -0.0590093 - 0.7060030 -0.0439875 - 0.1410010 1.9061469 - 0.0680800 -0.9346080 - 0.0306300 -0.3736910 -S 16 1.00 - 327601.4118240 0.0000094 - 49050.2113860 0.0000011 - 11150.0480520 0.0000203 - 3152.0135840 0.0000022 - 1025.0044170 0.0003828 - 368.8015890 -0.0003235 - 143.2006170 0.0040494 - 58.9602540 -0.0074293 - 25.4001090 0.0223574 - 11.1500480 -0.0521502 - 4.0040170 0.1319806 - 1.7010070 -0.3601657 - 0.7060030 0.4988096 - 0.1410010 0.0574961 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. 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b/ANO-VT-XZ/ANO-VT-QZ/gaussian/NE_ANO-VT-QZ_gaussian.txt index 969f1fc..7759c12 100644 --- a/ANO-VT-XZ/ANO-VT-QZ/gaussian/NE_ANO-VT-QZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-QZ/gaussian/NE_ANO-VT-QZ_gaussian.txt @@ -3,120 +3,118 @@ ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -NE 0 -S 12 1.00 - 99918.7010440 0.0000526 - 14959.8055210 0.0004096 - 3398.9558130 0.0021482 - 958.8875340 0.0090146 - 311.1959540 0.0313927 - 111.6985480 0.0908499 - 43.3194370 0.1996235 - 17.7997690 0.3040145 - 7.5029020 0.1916208 - 2.3369700 -0.2728395 - 0.9000880 -0.5298988 - 0.3300960 -0.2547933 -S 12 1.00 - 99918.7010440 0.0000713 - 14959.8055210 0.0005536 - 3398.9558130 0.0029113 - 958.8875340 0.0121155 - 311.1959540 0.0420631 - 111.6985480 0.1176760 - 43.3194370 0.2462620 - 17.7997690 0.3058847 - 7.5029020 0.1562402 - 2.3369700 0.1346204 - 0.9000880 0.2247220 - 0.3300960 0.1114996 -S 12 1.00 - 99918.7010440 0.0000115 - 14959.8055210 0.0000870 - 3398.9558130 0.0004747 - 958.8875340 0.0018362 - 311.1959540 0.0065715 - 111.6985480 0.0141627 - 43.3194370 0.0239508 - 17.7997690 -0.0452898 - 7.5029020 -0.0413264 - 2.3369700 1.1789176 - 0.9000880 -0.1724058 - 0.3300960 -0.9642861 -S 12 1.00 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -N 0 -S 12 1.00 - 45838.0289010 0.0000559 - 6867.7046790 0.0004345 - 1562.9327920 0.0022695 - 442.3809770 0.0094558 - 144.2937950 0.0324362 - 52.1777560 0.0916699 - 20.3391250 0.1966015 - 8.3806400 0.2950038 - 3.5288480 0.1958362 - 1.0539550 -0.2603640 - 0.4117820 -0.5244225 - 0.1551930 -0.2643069 -S 12 1.00 - 45838.0289010 0.0000767 - 6867.7046790 0.0005952 - 1562.9327920 0.0031151 - 442.3809770 0.0128849 - 144.2937950 0.0440515 - 52.1777560 0.1207809 - 20.3391250 0.2479348 - 8.3806400 0.3072037 - 3.5288480 0.1532785 - 1.0539550 0.1290370 - 0.4117820 0.2238862 - 0.1551930 0.1173278 -S 12 1.00 - 45838.0289010 0.0000100 - 6867.7046790 0.0000763 - 1562.9327920 0.0004073 - 442.3809770 0.0016130 - 144.2937950 0.0055391 - 52.1777560 0.0128035 - 20.3391250 0.0218426 - 8.3806400 -0.0153805 - 3.5288480 -0.0511720 - 1.0539550 0.8295823 - 0.4117820 0.2106706 - 0.1551930 -1.2688604 -S 12 1.00 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -O 0 -S 12 1.00 - 61415.7129590 0.0000546 - 9198.3579210 0.0004249 - 2090.8540510 0.0022248 - 590.8587560 0.0092968 - 192.2865780 0.0321028 - 69.3151620 0.0915543 - 26.9681180 0.1982503 - 11.0992250 0.2989321 - 4.6816730 0.1933253 - 1.4279000 -0.2670406 - 0.5546610 -0.5283289 - 0.2066860 -0.2580168 -S 12 1.00 - 61415.7129590 0.0000746 - 9198.3579210 0.0005794 - 2090.8540510 0.0030405 - 590.8587560 0.0126076 - 192.2865780 0.0433934 - 69.3151620 0.1198606 - 26.9681180 0.2478427 - 11.0992250 0.3065254 - 4.6816730 0.1537938 - 1.4279000 0.1315227 - 0.5546610 0.2244010 - 0.2066860 0.1135933 -S 12 1.00 - 61415.7129590 0.0000111 - 9198.3579210 0.0000840 - 2090.8540510 0.0004528 - 590.8587560 0.0017732 - 192.2865780 0.0061972 - 69.3151620 0.0138068 - 26.9681180 0.0232774 - 11.0992250 -0.0300788 - 4.6816730 -0.0481875 - 1.4279000 1.0254437 - 0.5546610 0.0025878 - 0.2066860 -1.1139365 -S 12 1.00 - 61415.7129590 0.0000102 - 9198.3579210 0.0000524 - 2090.8540510 0.0004733 - 590.8587560 0.0007926 - 192.2865780 0.0073106 - 69.3151620 -0.0027298 - 26.9681180 0.0375965 - 11.0992250 -0.1956298 - 4.6816730 0.1967543 - 1.4279000 1.1900372 - 0.5546610 -1.1585933 - 0.2066860 1.0903723 -S 12 1.00 - 61415.7129590 0.0001646 - 9198.3579210 0.0001490 - 2090.8540510 -0.0003727 - 590.8587560 0.0050223 - 192.2865780 -0.0107023 - 69.3151620 0.0897958 - 26.9681180 -0.1289480 - 11.0992250 1.0030257 - 4.6816730 -1.7304215 - 1.4279000 0.1065148 - 0.5546610 -0.2230658 - 0.2066860 0.1436737 -P 6 1.00 - 63.4155730 0.0060788 - 14.6589770 0.0420374 - 4.4586890 0.1621696 - 1.5308930 0.3605474 - 0.5301630 0.4390524 - 0.1749880 0.2516607 -P 6 1.00 - 63.4155730 0.0075628 - 14.6589770 0.0489427 - 4.4586890 0.2186506 - 1.5308930 0.6124362 - 0.5301630 -0.1309351 - 0.1749880 -0.7982444 -P 6 1.00 - 63.4155730 0.0168943 - 14.6589770 0.0812968 - 4.4586890 0.5878529 - 1.5308930 0.6288670 - 0.5301630 -1.2289136 - 0.1749880 0.8502282 -P 6 1.00 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -P 0 -S 16 1.00 - 615201.2536710 0.0000099 - 92120.1877250 0.0000767 - 20950.0426920 0.0004038 - 5920.0120640 0.0017050 - 1922.0039170 0.0061927 - 688.0014020 0.0197197 - 265.0005400 0.0545781 - 108.2002200 0.1232096 - 46.2200940 0.2070714 - 20.2300410 0.1817890 - 7.8590160 -0.1217419 - 3.5470070 -0.5342405 - 1.5640030 -0.5024395 - 0.4888010 0.1793699 - 0.2266000 0.5071826 - 0.0933100 0.2118833 -S 16 1.00 - 615201.2536710 0.0000162 - 92120.1877250 0.0001260 - 20950.0426920 0.0006631 - 5920.0120640 0.0027999 - 1922.0039170 0.0101209 - 688.0014020 0.0320072 - 265.0005400 0.0865202 - 108.2002200 0.1865569 - 46.2200940 0.2780505 - 20.2300410 0.2053337 - 7.8590160 -0.0382983 - 3.5470070 -0.2018733 - 1.5640030 -0.0590732 - 0.4888010 -0.1758198 - 0.2266000 -0.3906570 - 0.0933100 -0.1691082 -S 16 1.00 - 615201.2536710 0.0000175 - 92120.1877250 0.0001363 - 20950.0426920 0.0007165 - 5920.0120640 0.0030248 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -SI 0 -S 16 1.00 - 513000.8630780 0.0000106 - 76820.1292430 0.0000825 - 17470.0293920 0.0004346 - 4935.0083030 0.0018348 - 1602.0026950 0.0066571 - 574.1009660 0.0210664 - 221.5003730 0.0578670 - 90.5401520 0.1285911 - 38.7400650 0.2110464 - 16.9500290 0.1754003 - 6.4520110 -0.1411441 - 2.8740050 -0.5294710 - 1.2500020 -0.4744719 - 0.3599010 0.1775316 - 0.1699000 0.4877361 - 0.0706600 0.1971954 -S 16 1.00 - 513000.8630780 0.0000167 - 76820.1292430 0.0001298 - 17470.0293920 0.0006829 - 4935.0083030 0.0028833 - 1602.0026950 0.0104107 - 574.1009660 0.0327315 - 221.5003730 0.0878427 - 90.5401520 0.1867599 - 38.7400650 0.2722614 - 16.9500290 0.1923926 - 6.4520110 -0.0489319 - 2.8740050 -0.2027835 - 1.2500020 -0.0519198 - 0.3599010 -0.1791226 - 0.1699000 -0.3997665 - 0.0706600 -0.1683469 -S 16 1.00 - 513000.8630780 0.0000187 - 76820.1292430 0.0001456 - 17470.0293920 0.0007654 - 4935.0083030 0.0032320 - 1602.0026950 0.0116222 - 574.1009660 0.0363256 - 221.5003730 0.0954940 - 90.5401520 0.1945660 - 38.7400650 0.2488924 - 16.9500290 0.1382834 - 6.4520110 0.1016904 - 2.8740050 0.2348857 - 1.2500020 0.1360283 - 0.3599010 0.0712183 - 0.1699000 0.1439021 - 0.0706600 0.0621361 -S 16 1.00 - 513000.8630780 0.0000011 - 76820.1292430 0.0000088 - 17470.0293920 0.0000472 - 4935.0083030 0.0001917 - 1602.0026950 0.0007136 - 574.1009660 0.0020402 - 221.5003730 0.0053720 - 90.5401520 0.0075210 - 38.7400650 0.0047491 - 16.9500290 -0.0133537 - 6.4520110 0.0434524 - 2.8740050 0.0075249 - 1.2500020 -0.1422177 - 0.3599010 1.6682330 - 0.1699000 -0.4443328 - 0.0706600 -0.6936985 -S 16 1.00 - 513000.8630780 0.0000046 - 76820.1292430 0.0000018 - 17470.0293920 0.0000148 - 4935.0083030 0.0000333 - 1602.0026950 0.0002472 - 574.1009660 0.0002446 - 221.5003730 0.0022478 - 90.5401520 -0.0012190 - 38.7400650 0.0085970 - 16.9500290 -0.0227217 - 6.4520110 0.0647630 - 2.8740050 -0.1738435 - 1.2500020 0.1698196 - 0.3599010 0.3758127 - 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Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -S 0 -S 16 1.00 - 727801.4958000 0.0000093 - 109000.2240200 0.0000723 - 24800.0509700 0.0003803 - 7014.0144150 0.0016039 - 2278.0046820 0.0058353 - 814.7016740 0.0186594 - 313.4006440 0.0520628 - 127.7002620 0.1192377 - 54.4801120 0.2043789 - 23.8500490 0.1882581 - 9.4280190 -0.1049402 - 4.2900090 -0.5405265 - 1.9090040 -0.5268596 - 0.6270010 0.1878170 - 0.2873010 0.5237814 - 0.1172000 0.2130899 -S 16 1.00 - 727801.4958000 0.0000157 - 109000.2240200 0.0001221 - 24800.0509700 0.0006418 - 7014.0144150 0.0027065 - 2278.0046820 0.0098007 - 814.7016740 0.0311169 - 313.4006440 0.0847803 - 127.7002620 0.1852451 - 54.4801120 0.2813327 - 23.8500490 0.2162491 - 9.4280190 -0.0285165 - 4.2900090 -0.2001236 - 1.9090040 -0.0645516 - 0.6270010 -0.1797347 - 0.2873010 -0.3858426 - 0.1172000 -0.1627173 -S 16 1.00 - 727801.4958000 0.0000166 - 109000.2240200 0.0001288 - 24800.0509700 0.0006768 - 7014.0144150 0.0028528 - 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Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AL 0 -S 15 1.00 - 205502.9893830 0.0000271 - 30780.4477530 0.0002108 - 7006.1019150 0.0011048 - 1985.0288760 0.0046089 - 649.1094420 0.0161263 - 235.0034190 0.0478193 - 91.6213330 0.1147112 - 37.6705480 0.2031349 - 15.9102310 0.1932861 - 5.8500850 -0.1002335 - 2.5420370 -0.4925956 - 1.0570150 -0.4885427 - 0.2931040 0.0484623 - 0.1455020 0.5207017 - 0.0565010 0.2679458 -S 15 1.00 - 205502.9893830 0.0000419 - 30780.4477530 0.0003259 - 7006.1019150 0.0017072 - 1985.0288760 0.0071038 - 649.1094420 0.0247181 - 235.0034190 0.0721155 - 91.6213330 0.1668516 - 37.6705480 0.2693278 - 15.9102310 0.2178187 - 5.8500850 -0.0328415 - 2.5420370 -0.2364845 - 1.0570150 -0.0922505 - 0.2931040 -0.0796583 - 0.1455020 -0.4218747 - 0.0565010 -0.2282281 -S 15 1.00 - 205502.9893830 0.0000502 - 30780.4477530 0.0003893 - 7006.1019150 0.0020398 - 1985.0288760 0.0084615 - 649.1094420 0.0293038 - 235.0034190 0.0839985 - 91.6213330 0.1872705 - 37.6705480 0.2693674 - 15.9102310 0.1693646 - 5.8500850 0.0923758 - 2.5420370 0.2340250 - 1.0570150 0.1598722 - 0.2931040 0.0331302 - 0.1455020 0.1304834 - 0.0565010 0.0732549 -S 15 1.00 - 205502.9893830 0.0000030 - 30780.4477530 0.0000230 - 7006.1019150 0.0001214 - 1985.0288760 0.0004921 - 649.1094420 0.0016976 - 235.0034190 0.0044268 - 91.6213330 0.0085436 - 37.6705480 0.0036731 - 15.9102310 -0.0078766 - 5.8500850 0.0232242 - 2.5420370 0.0889315 - 1.0570150 -0.2017920 - 0.2931040 1.2549487 - 0.1455020 0.2414156 - 0.0565010 -0.8935288 -S 15 1.00 - 205502.9893830 0.0000015 - 30780.4477530 0.0000122 - 7006.1019150 0.0000556 - 1985.0288760 0.0002734 - 649.1094420 0.0007251 - 235.0034190 0.0026992 - 91.6213330 0.0026780 - 37.6705480 0.0067310 - 15.9102310 -0.0148787 - 5.8500850 0.0426335 - 2.5420370 -0.0730094 - 1.0570150 -0.0097372 - 0.2931040 0.8330500 - 0.1455020 -0.6546179 - 0.0565010 0.9893808 -P 9 1.00 - 444.4064650 0.0016399 - 105.1015290 0.0131721 - 33.4704870 0.0616902 - 12.3301790 0.1894301 - 4.8690710 0.3631141 - 1.9610290 0.4128446 - 0.7834110 0.1877203 - 0.1888030 -0.0160857 - 0.0555710 -0.0249567 -P 9 1.00 - 444.4064650 0.0001082 - 105.1015290 0.0007331 - 33.4704870 0.0039801 - 12.3301790 0.0088834 - 4.8690710 0.0234063 - 1.9610290 0.0001946 - 0.7834110 0.0605680 - 0.1888030 0.5459253 - 0.0555710 0.5251468 -P 9 1.00 - 444.4064650 0.0000287 - 105.1015290 -0.0006021 - 33.4704870 0.0014607 - 12.3301790 -0.0129280 - 4.8690710 0.0205232 - 1.9610290 -0.1143257 - 0.7834110 0.1645655 - 0.1888030 1.0884620 - 0.0555710 -1.1511736 -P 9 1.00 - 444.4064650 0.0000413 - 105.1015290 -0.0059592 - 33.4704870 0.0050730 - 12.3301790 -0.1133652 - 4.8690710 0.1294024 - 1.9610290 -0.8071512 - 0.7834110 1.6259845 - 0.1888030 -0.2555581 - 0.0555710 0.0745553 -D 2 1.00 - 0.1090020 0.6500937 - 0.3330050 0.4658912 -D 2 1.00 - 0.1090020 0.8814708 - 0.3330050 -1.2299836 -F 1 1.00 - 0.2440040 1.0000000 +AL 0 +S 15 1.0 + 205502.989383 0.0000271 + 30780.447753 0.0002108 + 7006.101915 0.0011048 + 1985.028876 0.0046089 + 649.109442 0.0161263 + 235.003419 0.0478193 + 91.621333 0.1147112 + 37.670548 0.2031349 + 15.910231 0.1932861 + 5.850085 -0.1002335 + 2.542037 -0.4925956 + 1.057015 -0.4885427 + 0.293104 0.0484623 + 0.145502 0.5207017 + 0.056501 0.2679458 +S 15 1.0 + 205502.989383 0.0000419 + 30780.447753 0.0003259 + 7006.101915 0.0017072 + 1985.028876 0.0071038 + 649.109442 0.0247181 + 235.003419 0.0721155 + 91.621333 0.1668516 + 37.670548 0.2693278 + 15.910231 0.2178187 + 5.850085 -0.0328415 + 2.542037 -0.2364845 + 1.057015 -0.0922505 + 0.293104 -0.0796583 + 0.145502 -0.4218747 + 0.056501 -0.2282281 +S 15 1.0 + 205502.989383 0.0000502 + 30780.447753 0.0003893 + 7006.101915 0.0020398 + 1985.028876 0.0084615 + 649.109442 0.0293038 + 235.003419 0.0839985 + 91.621333 0.1872705 + 37.670548 0.2693674 + 15.910231 0.1693646 + 5.850085 0.0923758 + 2.542037 0.2340250 + 1.057015 0.1598722 + 0.293104 0.0331302 + 0.145502 0.1304834 + 0.056501 0.0732549 +S 15 1.0 + 205502.989383 0.0000030 + 30780.447753 0.0000230 + 7006.101915 0.0001214 + 1985.028876 0.0004921 + 649.109442 0.0016976 + 235.003419 0.0044268 + 91.621333 0.0085436 + 37.670548 0.0036731 + 15.910231 -0.0078766 + 5.850085 0.0232242 + 2.542037 0.0889315 + 1.057015 -0.2017920 + 0.293104 1.2549487 + 0.145502 0.2414156 + 0.056501 -0.8935288 +S 15 1.0 + 205502.989383 0.0000015 + 30780.447753 0.0000122 + 7006.101915 0.0000556 + 1985.028876 0.0002734 + 649.109442 0.0007251 + 235.003419 0.0026992 + 91.621333 0.0026780 + 37.670548 0.0067310 + 15.910231 -0.0148787 + 5.850085 0.0426335 + 2.542037 -0.0730094 + 1.057015 -0.0097372 + 0.293104 0.8330500 + 0.145502 -0.6546179 + 0.056501 0.9893808 +P 9 1.0 + 444.406465 0.0016399 + 105.101529 0.0131721 + 33.470487 0.0616902 + 12.330179 0.1894301 + 4.869071 0.3631141 + 1.961029 0.4128446 + 0.783411 0.1877203 + 0.188803 -0.0160857 + 0.055571 -0.0249567 +P 9 1.0 + 444.406465 0.0001082 + 105.101529 0.0007331 + 33.470487 0.0039801 + 12.330179 0.0088834 + 4.869071 0.0234063 + 1.961029 0.0001946 + 0.783411 0.0605680 + 0.188803 0.5459253 + 0.055571 0.5251468 +P 9 1.0 + 444.406465 0.0000287 + 105.101529 -0.0006021 + 33.470487 0.0014607 + 12.330179 -0.0129280 + 4.869071 0.0205232 + 1.961029 -0.1143257 + 0.783411 0.1645655 + 0.188803 1.0884620 + 0.055571 -1.1511736 +P 9 1.0 + 444.406465 0.0000413 + 105.101529 -0.0059592 + 33.470487 0.0050730 + 12.330179 -0.1133652 + 4.869071 0.1294024 + 1.961029 -0.8071512 + 0.783411 1.6259845 + 0.188803 -0.2555581 + 0.055571 0.0745553 +D 2 1.0 + 0.109002 0.6500937 + 0.333005 0.4658912 +D 2 1.0 + 0.109002 0.8814708 + 0.333005 -1.2299836 +F 1 1.0 + 0.244004 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/AR_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/AR_ANO-VT-TZ_gaussian.txt index 517f275..7d8e1fc 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/AR_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/AR_ANO-VT-TZ_gaussian.txt @@ -1,137 +1,135 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -AR 0 -S 15 1.00 - 545003.8765520 0.0000167 - 81640.5807000 0.0001298 - 18580.1321580 0.0006831 - 5261.0374210 0.0028548 - 1717.0122130 0.0102141 - 619.9044090 0.0312120 - 241.6017180 0.0812411 - 99.7907100 0.1622295 - 43.1503070 0.2174784 - 19.1401360 0.0502510 - 7.4880530 -0.4462700 - 3.2050230 -0.6822738 - 1.1960090 0.0144572 - 0.5204040 0.5973993 - 0.1954010 0.3121119 -S 15 1.00 - 545003.8765520 0.0000294 - 81640.5807000 0.0002282 - 18580.1321580 0.0011987 - 5261.0374210 0.0050125 - 1717.0122130 0.0177635 - 619.9044090 0.0536813 - 241.6017180 0.1337902 - 99.7907100 0.2473299 - 43.1503070 0.2727954 - 19.1401360 0.0795754 - 7.4880530 -0.2049550 - 3.2050230 -0.1481968 - 1.1960090 -0.0994040 - 0.5204040 -0.4006847 - 0.1954010 -0.2177478 -S 15 1.00 - 545003.8765520 0.0000336 - 81640.5807000 0.0002608 - 18580.1321580 0.0013675 - 5261.0374210 0.0057177 - 1717.0122130 0.0201218 - 619.9044090 0.0601831 - 241.6017180 0.1446673 - 99.7907100 0.2477778 - 43.1503070 0.2158897 - 19.1401360 0.0841289 - 7.4880530 0.1951033 - 3.2050230 0.1921891 - 1.1960090 0.0548645 - 0.5204040 0.1450939 - 0.1954010 0.0816764 -S 15 1.00 - 545003.8765520 0.0000024 - 81640.5807000 0.0000178 - 18580.1321580 0.0001026 - 5261.0374210 0.0003740 - 1717.0122130 0.0015288 - 619.9044090 0.0034245 - 241.6017180 0.0100544 - 99.7907100 0.0022306 - 43.1503070 0.0078711 - 19.1401360 -0.0379061 - 7.4880530 0.2021161 - 3.2050230 -0.2901547 - 1.1960090 0.9692567 - 0.5204040 0.4844407 - 0.1954010 -1.3209783 -S 15 1.00 - 545003.8765520 0.0000019 - 81640.5807000 0.0000146 - 18580.1321580 0.0000782 - 5261.0374210 0.0003155 - 1717.0122130 0.0011270 - 619.9044090 0.0030290 - 241.6017180 0.0066826 - 99.7907100 0.0048900 - 43.1503070 -0.0042735 - 19.1401360 -0.0083639 - 7.4880530 0.0581904 - 3.2050230 -0.2405221 - 1.1960090 1.2343700 - 0.5204040 -0.6435414 - 0.1954010 0.7317211 -P 9 1.00 - 761.8054190 0.0017230 - 180.2012820 0.0138110 - 57.5004090 0.0647035 - 21.2401510 0.1896770 - 8.3880600 0.3342531 - 3.4160240 0.2492737 - 1.2060090 -0.2258541 - 0.4523030 -0.4943251 - 0.1545010 -0.2832398 -P 9 1.00 - 761.8054190 0.0017769 - 180.2012820 0.0142725 - 57.5004090 0.0656915 - 21.2401510 0.1905196 - 8.3880600 0.3207622 - 3.4160240 0.2625988 - 1.2060090 0.1844478 - 0.4523030 0.2585186 - 0.1545010 0.1546820 -P 9 1.00 - 761.8054190 0.0000723 - 180.2012820 0.0011618 - 57.5004090 0.0032994 - 21.2401510 0.0247822 - 8.3880600 0.0153911 - 3.4160240 0.0865131 - 1.2060090 -0.8351524 - 0.4523030 -0.0998857 - 0.1545010 0.9519808 -P 9 1.00 - 761.8054190 0.0008316 - 180.2012820 0.0052300 - 57.5004090 0.0340305 - 21.2401510 0.0805239 - 8.3880600 0.2310964 - 3.4160240 -0.1041467 - 1.2060090 -1.4069447 - 0.4523030 1.4029387 - 0.1545010 -1.0835727 -D 2 1.00 - 0.4100030 0.6365626 - 1.2540090 0.4807272 -D 2 1.00 - 0.4100030 0.9207016 - 1.2540090 -1.2191618 -F 1 1.00 - 0.8900060 1.0000000 +AR 0 +S 15 1.0 + 545003.876552 0.0000167 + 81640.580700 0.0001298 + 18580.132158 0.0006831 + 5261.037421 0.0028548 + 1717.012213 0.0102141 + 619.904409 0.0312120 + 241.601718 0.0812411 + 99.790710 0.1622295 + 43.150307 0.2174784 + 19.140136 0.0502510 + 7.488053 -0.4462700 + 3.205023 -0.6822738 + 1.196009 0.0144572 + 0.520404 0.5973993 + 0.195401 0.3121119 +S 15 1.0 + 545003.876552 0.0000294 + 81640.580700 0.0002282 + 18580.132158 0.0011987 + 5261.037421 0.0050125 + 1717.012213 0.0177635 + 619.904409 0.0536813 + 241.601718 0.1337902 + 99.790710 0.2473299 + 43.150307 0.2727954 + 19.140136 0.0795754 + 7.488053 -0.2049550 + 3.205023 -0.1481968 + 1.196009 -0.0994040 + 0.520404 -0.4006847 + 0.195401 -0.2177478 +S 15 1.0 + 545003.876552 0.0000336 + 81640.580700 0.0002608 + 18580.132158 0.0013675 + 5261.037421 0.0057177 + 1717.012213 0.0201218 + 619.904409 0.0601831 + 241.601718 0.1446673 + 99.790710 0.2477778 + 43.150307 0.2158897 + 19.140136 0.0841289 + 7.488053 0.1951033 + 3.205023 0.1921891 + 1.196009 0.0548645 + 0.520404 0.1450939 + 0.195401 0.0816764 +S 15 1.0 + 545003.876552 0.0000024 + 81640.580700 0.0000178 + 18580.132158 0.0001026 + 5261.037421 0.0003740 + 1717.012213 0.0015288 + 619.904409 0.0034245 + 241.601718 0.0100544 + 99.790710 0.0022306 + 43.150307 0.0078711 + 19.140136 -0.0379061 + 7.488053 0.2021161 + 3.205023 -0.2901547 + 1.196009 0.9692567 + 0.520404 0.4844407 + 0.195401 -1.3209783 +S 15 1.0 + 545003.876552 0.0000019 + 81640.580700 0.0000146 + 18580.132158 0.0000782 + 5261.037421 0.0003155 + 1717.012213 0.0011270 + 619.904409 0.0030290 + 241.601718 0.0066826 + 99.790710 0.0048900 + 43.150307 -0.0042735 + 19.140136 -0.0083639 + 7.488053 0.0581904 + 3.205023 -0.2405221 + 1.196009 1.2343700 + 0.520404 -0.6435414 + 0.195401 0.7317211 +P 9 1.0 + 761.805419 0.0017230 + 180.201282 0.0138110 + 57.500409 0.0647035 + 21.240151 0.1896770 + 8.388060 0.3342531 + 3.416024 0.2492737 + 1.206009 -0.2258541 + 0.452303 -0.4943251 + 0.154501 -0.2832398 +P 9 1.0 + 761.805419 0.0017769 + 180.201282 0.0142725 + 57.500409 0.0656915 + 21.240151 0.1905196 + 8.388060 0.3207622 + 3.416024 0.2625988 + 1.206009 0.1844478 + 0.452303 0.2585186 + 0.154501 0.1546820 +P 9 1.0 + 761.805419 0.0000723 + 180.201282 0.0011618 + 57.500409 0.0032994 + 21.240151 0.0247822 + 8.388060 0.0153911 + 3.416024 0.0865131 + 1.206009 -0.8351524 + 0.452303 -0.0998857 + 0.154501 0.9519808 +P 9 1.0 + 761.805419 0.0008316 + 180.201282 0.0052300 + 57.500409 0.0340305 + 21.240151 0.0805239 + 8.388060 0.2310964 + 3.416024 -0.1041467 + 1.206009 -1.4069447 + 0.452303 1.4029387 + 0.154501 -1.0835727 +D 2 1.0 + 0.410003 0.6365626 + 1.254009 0.4807272 +D 2 1.0 + 0.410003 0.9207016 + 1.254009 -1.2191618 +F 1 1.0 + 0.890006 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/BE_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/BE_ANO-VT-TZ_gaussian.txt index 9e2c88e..ee4d66d 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/BE_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/BE_ANO-VT-TZ_gaussian.txt @@ -1,83 +1,81 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -BE 0 -S 11 1.00 - 6863.2813860 0.0001498 - 1030.0422300 0.0011588 - 234.7096230 0.0060067 - 66.5627290 0.0241779 - 21.6908890 0.0772031 - 7.7343170 0.1852548 - 2.9161200 0.3034055 - 1.1300460 0.2501072 - 0.2577110 -0.2004110 - 0.1101050 -0.5517752 - 0.0440920 -0.2322747 -S 11 1.00 - 6863.2813860 0.0001934 - 1030.0422300 0.0014967 - 234.7096230 0.0077397 - 66.5627290 0.0310575 - 21.6908890 0.0977645 - 7.7343170 0.2281726 - 2.9161200 0.3341935 - 1.1300460 0.1784897 - 0.2577110 0.1185373 - 0.1101050 0.2639755 - 0.0440920 0.1172894 -S 11 1.00 - 6863.2813860 0.0000291 - 1030.0422300 0.0002485 - 234.7096230 0.0010905 - 66.5627290 0.0051653 - 21.6908890 0.0100991 - 7.7343170 0.0284733 - 2.9161200 -0.0383360 - 1.1300460 -0.0732732 - 0.2577110 1.4841383 - 0.1101050 -0.3077786 - 0.0440920 -0.6517466 -S 11 1.00 - 6863.2813860 -0.0000142 - 1030.0422300 0.0000350 - 234.7096230 -0.0009433 - 66.5627290 0.0019840 - 21.6908890 -0.0228381 - 7.7343170 0.0249646 - 2.9161200 -0.2185543 - 1.1300460 0.2771477 - 0.2577110 0.4192313 - 0.1101050 -0.6690437 - 0.0440920 1.2530561 -P 5 1.00 - 7.4363050 0.0110227 - 1.5770650 0.0478929 - 0.4352180 0.2972681 - 0.1438060 0.6586223 - 0.0499420 0.1351100 -P 5 1.00 - 7.4363050 0.0364851 - 1.5770650 0.6353991 - 0.4352180 -1.6588292 - 0.1438060 0.6728166 - 0.0499420 0.1417490 -P 5 1.00 - 7.4363050 0.0006128 - 1.5770650 0.2517293 - 0.4352180 0.0773608 - 0.1438060 -0.2829040 - 0.0499420 1.1195852 -D 2 1.00 - 0.3480140 0.2285608 - 0.1803070 0.8020644 -D 2 1.00 - 0.3480140 1.2825321 - 0.1803070 -0.3654776 -F 1 1.00 - 0.3250130 1.0000000 +BE 0 +S 11 1.0 + 6863.281386 0.0001498 + 1030.042230 0.0011588 + 234.709623 0.0060067 + 66.562729 0.0241779 + 21.690889 0.0772031 + 7.734317 0.1852548 + 2.916120 0.3034055 + 1.130046 0.2501072 + 0.257711 -0.2004110 + 0.110105 -0.5517752 + 0.044092 -0.2322747 +S 11 1.0 + 6863.281386 0.0001934 + 1030.042230 0.0014967 + 234.709623 0.0077397 + 66.562729 0.0310575 + 21.690889 0.0977645 + 7.734317 0.2281726 + 2.916120 0.3341935 + 1.130046 0.1784897 + 0.257711 0.1185373 + 0.110105 0.2639755 + 0.044092 0.1172894 +S 11 1.0 + 6863.281386 0.0000291 + 1030.042230 0.0002485 + 234.709623 0.0010905 + 66.562729 0.0051653 + 21.690889 0.0100991 + 7.734317 0.0284733 + 2.916120 -0.0383360 + 1.130046 -0.0732732 + 0.257711 1.4841383 + 0.110105 -0.3077786 + 0.044092 -0.6517466 +S 11 1.0 + 6863.281386 -0.0000142 + 1030.042230 0.0000350 + 234.709623 -0.0009433 + 66.562729 0.0019840 + 21.690889 -0.0228381 + 7.734317 0.0249646 + 2.916120 -0.2185543 + 1.130046 0.2771477 + 0.257711 0.4192313 + 0.110105 -0.6690437 + 0.044092 1.2530561 +P 5 1.0 + 7.436305 0.0110227 + 1.577065 0.0478929 + 0.435218 0.2972681 + 0.143806 0.6586223 + 0.049942 0.1351100 +P 5 1.0 + 7.436305 0.0364851 + 1.577065 0.6353991 + 0.435218 -1.6588292 + 0.143806 0.6728166 + 0.049942 0.1417490 +P 5 1.0 + 7.436305 0.0006128 + 1.577065 0.2517293 + 0.435218 0.0773608 + 0.143806 -0.2829040 + 0.049942 1.1195852 +D 2 1.0 + 0.348014 0.2285608 + 0.180307 0.8020644 +D 2 1.0 + 0.348014 1.2825321 + 0.180307 -0.3654776 +F 1 1.0 + 0.325013 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/B_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/B_ANO-VT-TZ_gaussian.txt index e22180e..63e8b17 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/B_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/B_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -B 0 -S 10 1.00 - 5473.6053310 0.0003557 - 820.9907940 0.0027482 - 186.8206610 0.0141000 - 52.8358430 0.0546171 - 17.0818890 0.1577129 - 5.9996640 0.3063788 - 2.2082440 0.3072575 - 0.5879650 -0.0942946 - 0.2415270 -0.5535041 - 0.0861100 -0.3415642 -S 10 1.00 - 5473.6053310 0.0004508 - 820.9907940 0.0034822 - 186.8206610 0.0177937 - 52.8358430 0.0682686 - 17.0818890 0.1912315 - 5.9996640 0.3395243 - 2.2082440 0.2347221 - 0.5879650 0.0861006 - 0.2415270 0.2593198 - 0.0861100 0.1716769 -S 10 1.00 - 5473.6053310 0.0000874 - 820.9907940 0.0006965 - 186.8206610 0.0033298 - 52.8358430 0.0130757 - 17.0818890 0.0274596 - 5.9996640 0.0340672 - 2.2082440 -0.1183042 - 0.5879650 0.8205528 - 0.2415270 0.5984645 - 0.0861100 -1.2572887 -S 10 1.00 - 5473.6053310 0.0000574 - 820.9907940 0.0003936 - 186.8206610 0.0022662 - 52.8358430 0.0055847 - 17.0818890 0.0137764 - 5.9996640 -0.0449321 - 2.2082440 -0.1184564 - 0.5879650 1.3299998 - 0.2415270 -0.6606176 - 0.0861100 0.5638491 -P 5 1.00 - 12.0513330 0.0132186 - 2.6132890 0.0774213 - 0.7475830 0.2849163 - 0.2385260 0.5228387 - 0.0769890 0.3242240 -P 5 1.00 - 12.0513330 0.0092252 - 2.6132890 -0.0214961 - 0.7475830 0.4537659 - 0.2385260 0.4608433 - 0.0769890 -1.1371449 -P 5 1.00 - 12.0513330 0.0350307 - 2.6132890 0.2458431 - 0.7475830 1.1303385 - 0.2385260 -0.7434255 - 0.0769890 0.1454035 -D 2 1.00 - 0.6610730 0.4152168 - 0.1990220 0.7092437 -D 2 1.00 - 0.6610730 1.1973651 - 0.1990220 -0.7009806 -F 1 1.00 - 0.4900540 1.0000000 +B 0 +S 10 1.0 + 5473.605331 0.0003557 + 820.990794 0.0027482 + 186.820661 0.0141000 + 52.835843 0.0546171 + 17.081889 0.1577129 + 5.999664 0.3063788 + 2.208244 0.3072575 + 0.587965 -0.0942946 + 0.241527 -0.5535041 + 0.086110 -0.3415642 +S 10 1.0 + 5473.605331 0.0004508 + 820.990794 0.0034822 + 186.820661 0.0177937 + 52.835843 0.0682686 + 17.081889 0.1912315 + 5.999664 0.3395243 + 2.208244 0.2347221 + 0.587965 0.0861006 + 0.241527 0.2593198 + 0.086110 0.1716769 +S 10 1.0 + 5473.605331 0.0000874 + 820.990794 0.0006965 + 186.820661 0.0033298 + 52.835843 0.0130757 + 17.081889 0.0274596 + 5.999664 0.0340672 + 2.208244 -0.1183042 + 0.587965 0.8205528 + 0.241527 0.5984645 + 0.086110 -1.2572887 +S 10 1.0 + 5473.605331 0.0000574 + 820.990794 0.0003936 + 186.820661 0.0022662 + 52.835843 0.0055847 + 17.081889 0.0137764 + 5.999664 -0.0449321 + 2.208244 -0.1184564 + 0.587965 1.3299998 + 0.241527 -0.6606176 + 0.086110 0.5638491 +P 5 1.0 + 12.051333 0.0132186 + 2.613289 0.0774213 + 0.747583 0.2849163 + 0.238526 0.5228387 + 0.076989 0.3242240 +P 5 1.0 + 12.051333 0.0092252 + 2.613289 -0.0214961 + 0.747583 0.4537659 + 0.238526 0.4608433 + 0.076989 -1.1371449 +P 5 1.0 + 12.051333 0.0350307 + 2.613289 0.2458431 + 0.747583 1.1303385 + 0.238526 -0.7434255 + 0.076989 0.1454035 +D 2 1.0 + 0.661073 0.4152168 + 0.199022 0.7092437 +D 2 1.0 + 0.661073 1.1973651 + 0.199022 -0.7009806 +F 1 1.0 + 0.490054 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/CL_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/CL_ANO-VT-TZ_gaussian.txt index 326d01c..1f68049 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/CL_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/CL_ANO-VT-TZ_gaussian.txt @@ -1,137 +1,135 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -CL 0 -S 15 1.00 - 456098.2745960 0.0000182 - 68329.7415110 0.0001413 - 15549.9411750 0.0007429 - 4404.9833360 0.0031023 - 1438.9945560 0.0110450 - 520.3980310 0.0335390 - 203.0992320 0.0860642 - 83.9596820 0.1685240 - 36.1998630 0.2159441 - 15.8299400 0.0297810 - 6.3339760 -0.4575867 - 2.6939900 -0.6594494 - 0.9767960 0.0203999 - 0.4312980 0.5893728 - 0.1624990 0.3055820 -S 15 1.00 - 456098.2745960 0.0000316 - 68329.7415110 0.0002458 - 15549.9411750 0.0012900 - 4404.9833360 0.0053875 - 1438.9945560 0.0190056 - 520.3980310 0.0570128 - 203.0992320 0.1401014 - 83.9596820 0.2530519 - 36.1998630 0.2666148 - 15.8299400 0.0612984 - 6.3339760 -0.2119995 - 2.6939900 -0.1415484 - 0.9767960 -0.0955005 - 0.4312980 -0.4037521 - 0.1624990 -0.2182249 -S 15 1.00 - 456098.2745960 0.0000363 - 68329.7415110 0.0002824 - 15549.9411750 0.0014798 - 4404.9833360 0.0061772 - 1438.9945560 0.0216444 - 520.3980310 0.0641945 - 203.0992320 0.1520536 - 83.9596820 0.2531195 - 36.1998630 0.2089370 - 15.8299400 0.0790747 - 6.3339760 0.2004485 - 2.6939900 0.1890279 - 0.9767960 0.0512451 - 0.4312980 0.1442851 - 0.1624990 0.0807136 -S 15 1.00 - 456098.2745960 0.0000024 - 68329.7415110 0.0000184 - 15549.9411750 0.0001044 - 4404.9833360 0.0003855 - 1438.9945560 0.0015369 - 520.3980310 0.0034984 - 203.0992320 0.0097324 - 83.9596820 0.0022261 - 36.1998630 0.0056890 - 15.8299400 -0.0314416 - 6.3339760 0.1855469 - 2.6939900 -0.2695296 - 0.9767960 0.9470556 - 0.4312980 0.5027606 - 0.1624990 -1.3420657 -S 15 1.00 - 456098.2745960 0.0000022 - 68329.7415110 0.0000163 - 15549.9411750 0.0000859 - 4404.9833360 0.0003499 - 1438.9945560 0.0012276 - 520.3980310 0.0033313 - 203.0992320 0.0070365 - 83.9596820 0.0053384 - 36.1998630 -0.0056304 - 15.8299400 -0.0034088 - 6.3339760 0.0568971 - 2.6939900 -0.2272461 - 0.9767960 1.2249091 - 0.4312980 -0.6104322 - 0.1624990 0.6893338 -P 9 1.00 - 663.2974910 0.0020622 - 156.7994070 0.0164738 - 49.9798110 0.0764331 - 18.4199300 0.2223107 - 7.2399730 0.3863090 - 2.9219890 0.3011064 - 1.0219960 -0.1654185 - 0.3817990 -0.4327047 - 0.1301000 -0.2535545 -P 9 1.00 - 663.2974910 0.0015977 - 156.7994070 0.0127727 - 49.9798110 0.0584163 - 18.4199300 0.1680810 - 7.2399730 0.2815787 - 2.9219890 0.2324564 - 1.0219960 0.2001717 - 0.3817990 0.3194189 - 0.1301000 0.1951818 -P 9 1.00 - 663.2974910 0.0000225 - 156.7994070 0.0008091 - 49.9798110 0.0012172 - 18.4199300 0.0189952 - 7.2399730 0.0021082 - 2.9219890 0.0937183 - 1.0219960 -0.7485211 - 0.3817990 -0.2328947 - 0.1301000 1.0173618 -P 9 1.00 - 663.2974910 0.0007018 - 156.7994070 0.0048804 - 49.9798110 0.0283561 - 18.4199300 0.0761980 - 7.2399730 0.1858305 - 2.9219890 -0.0125561 - 1.0219960 -1.5564369 - 0.3817990 1.2943308 - 0.1301000 -0.8495346 -D 2 1.00 - 1.0459960 0.4620764 - 0.3439990 0.6527886 -D 2 1.00 - 1.0459960 1.2352105 - 0.3439990 -0.8743438 -F 1 1.00 - 0.7059970 1.0000000 +CL 0 +S 15 1.0 + 456098.274596 0.0000182 + 68329.741511 0.0001413 + 15549.941175 0.0007429 + 4404.983336 0.0031023 + 1438.994556 0.0110450 + 520.398031 0.0335390 + 203.099232 0.0860642 + 83.959682 0.1685240 + 36.199863 0.2159441 + 15.829940 0.0297810 + 6.333976 -0.4575867 + 2.693990 -0.6594494 + 0.976796 0.0203999 + 0.431298 0.5893728 + 0.162499 0.3055820 +S 15 1.0 + 456098.274596 0.0000316 + 68329.741511 0.0002458 + 15549.941175 0.0012900 + 4404.983336 0.0053875 + 1438.994556 0.0190056 + 520.398031 0.0570128 + 203.099232 0.1401014 + 83.959682 0.2530519 + 36.199863 0.2666148 + 15.829940 0.0612984 + 6.333976 -0.2119995 + 2.693990 -0.1415484 + 0.976796 -0.0955005 + 0.431298 -0.4037521 + 0.162499 -0.2182249 +S 15 1.0 + 456098.274596 0.0000363 + 68329.741511 0.0002824 + 15549.941175 0.0014798 + 4404.983336 0.0061772 + 1438.994556 0.0216444 + 520.398031 0.0641945 + 203.099232 0.1520536 + 83.959682 0.2531195 + 36.199863 0.2089370 + 15.829940 0.0790747 + 6.333976 0.2004485 + 2.693990 0.1890279 + 0.976796 0.0512451 + 0.431298 0.1442851 + 0.162499 0.0807136 +S 15 1.0 + 456098.274596 0.0000024 + 68329.741511 0.0000184 + 15549.941175 0.0001044 + 4404.983336 0.0003855 + 1438.994556 0.0015369 + 520.398031 0.0034984 + 203.099232 0.0097324 + 83.959682 0.0022261 + 36.199863 0.0056890 + 15.829940 -0.0314416 + 6.333976 0.1855469 + 2.693990 -0.2695296 + 0.976796 0.9470556 + 0.431298 0.5027606 + 0.162499 -1.3420657 +S 15 1.0 + 456098.274596 0.0000022 + 68329.741511 0.0000163 + 15549.941175 0.0000859 + 4404.983336 0.0003499 + 1438.994556 0.0012276 + 520.398031 0.0033313 + 203.099232 0.0070365 + 83.959682 0.0053384 + 36.199863 -0.0056304 + 15.829940 -0.0034088 + 6.333976 0.0568971 + 2.693990 -0.2272461 + 0.976796 1.2249091 + 0.431298 -0.6104322 + 0.162499 0.6893338 +P 9 1.0 + 663.297491 0.0020622 + 156.799407 0.0164738 + 49.979811 0.0764331 + 18.419930 0.2223107 + 7.239973 0.3863090 + 2.921989 0.3011064 + 1.021996 -0.1654185 + 0.381799 -0.4327047 + 0.130100 -0.2535545 +P 9 1.0 + 663.297491 0.0015977 + 156.799407 0.0127727 + 49.979811 0.0584163 + 18.419930 0.1680810 + 7.239973 0.2815787 + 2.921989 0.2324564 + 1.021996 0.2001717 + 0.381799 0.3194189 + 0.130100 0.1951818 +P 9 1.0 + 663.297491 0.0000225 + 156.799407 0.0008091 + 49.979811 0.0012172 + 18.419930 0.0189952 + 7.239973 0.0021082 + 2.921989 0.0937183 + 1.021996 -0.7485211 + 0.381799 -0.2328947 + 0.130100 1.0173618 +P 9 1.0 + 663.297491 0.0007018 + 156.799407 0.0048804 + 49.979811 0.0283561 + 18.419930 0.0761980 + 7.239973 0.1858305 + 2.921989 -0.0125561 + 1.021996 -1.5564369 + 0.381799 1.2943308 + 0.130100 -0.8495346 +D 2 1.0 + 1.045996 0.4620764 + 0.343999 0.6527886 +D 2 1.0 + 1.045996 1.2352105 + 0.343999 -0.8743438 +F 1 1.0 + 0.705997 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/C_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/C_ANO-VT-TZ_gaussian.txt index 3084355..8277748 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/C_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/C_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 -! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -C 0 -S 10 1.00 - 8236.6177120 0.0003441 - 1235.0926270 0.0026615 - 280.8210600 0.0136979 - 79.2759450 0.0536039 - 25.5919190 0.1572572 - 8.9976750 0.3118689 - 3.3192490 0.3120195 - 0.9059680 -0.1142640 - 0.3643270 -0.5402732 - 0.1285100 -0.3422075 -S 10 1.00 - 8236.6177120 0.0004263 - 1235.0926270 0.0032953 - 280.8210600 0.0169007 - 79.2759450 0.0653850 - 25.5919190 0.1858719 - 8.9976750 0.3334619 - 3.3192490 0.2345137 - 0.9059680 0.0991551 - 0.3643270 0.2571345 - 0.1285100 0.1750152 -S 10 1.00 - 8236.6177120 0.0000779 - 1235.0926270 0.0006168 - 280.8210600 0.0030015 - 79.2759450 0.0117379 - 25.5919190 0.0263563 - 8.9976750 0.0317734 - 3.3192490 -0.0942339 - 0.9059680 0.6593277 - 0.3643270 0.7068093 - 0.1285100 -1.3789427 -S 10 1.00 - 8236.6177120 0.0000611 - 1235.0926270 0.0004247 - 280.8210600 0.0024117 - 79.2759450 0.0063301 - 25.5919190 0.0154267 - 8.9976750 -0.0510822 - 3.3192490 -0.1295388 - 0.9059680 1.4527158 - 0.3643270 -0.6427303 - 0.1285100 0.3731848 -P 5 1.00 - 18.7114030 0.0141162 - 4.1333100 0.0861531 - 1.2000900 0.2939949 - 0.3827290 0.5041039 - 0.1209090 0.3360332 -P 5 1.00 - 18.7114030 0.0166266 - 4.1333100 0.0570935 - 1.2000900 0.5524017 - 0.3827290 0.3408035 - 0.1209090 -1.0098918 -P 5 1.00 - 18.7114030 0.0406694 - 4.1333100 0.3226447 - 1.2000900 1.0793496 - 0.3827290 -0.8913972 - 0.1209090 0.3084888 -D 2 1.00 - 1.0970820 0.3971187 - 0.3180240 0.7306328 -D 2 1.00 - 1.0970820 1.1805068 - 0.3180240 -0.6416374 -F 1 1.00 - 0.7610570 1.0000000 +! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 UNCONTRACTED +C 0 +S 10 1.0 + 8236.617712 0.0003441 + 1235.092627 0.0026615 + 280.821060 0.0136979 + 79.275945 0.0536039 + 25.591919 0.1572572 + 8.997675 0.3118689 + 3.319249 0.3120195 + 0.905968 -0.1142640 + 0.364327 -0.5402732 + 0.128510 -0.3422075 +S 10 1.0 + 8236.617712 0.0004263 + 1235.092627 0.0032953 + 280.821060 0.0169007 + 79.275945 0.0653850 + 25.591919 0.1858719 + 8.997675 0.3334619 + 3.319249 0.2345137 + 0.905968 0.0991551 + 0.364327 0.2571345 + 0.128510 0.1750152 +S 10 1.0 + 8236.617712 0.0000779 + 1235.092627 0.0006168 + 280.821060 0.0030015 + 79.275945 0.0117379 + 25.591919 0.0263563 + 8.997675 0.0317734 + 3.319249 -0.0942339 + 0.905968 0.6593277 + 0.364327 0.7068093 + 0.128510 -1.3789427 +S 10 1.0 + 8236.617712 0.0000611 + 1235.092627 0.0004247 + 280.821060 0.0024117 + 79.275945 0.0063301 + 25.591919 0.0154267 + 8.997675 -0.0510822 + 3.319249 -0.1295388 + 0.905968 1.4527158 + 0.364327 -0.6427303 + 0.128510 0.3731848 +P 5 1.0 + 18.711403 0.0141162 + 4.133310 0.0861531 + 1.200090 0.2939949 + 0.382729 0.5041039 + 0.120909 0.3360332 +P 5 1.0 + 18.711403 0.0166266 + 4.133310 0.0570935 + 1.200090 0.5524017 + 0.382729 0.3408035 + 0.120909 -1.0098918 +P 5 1.0 + 18.711403 0.0406694 + 4.133310 0.3226447 + 1.200090 1.0793496 + 0.382729 -0.8913972 + 0.120909 0.3084888 +D 2 1.0 + 1.097082 0.3971187 + 0.318024 0.7306328 +D 2 1.0 + 1.097082 1.1805068 + 0.318024 -0.6416374 +F 1 1.0 + 0.761057 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/F_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/F_ANO-VT-TZ_gaussian.txt index 58fd43d..6e92261 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/F_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/F_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -F 0 -S 10 1.00 - 19501.1232160 0.0003307 - 2923.1683670 0.0025614 - 664.5382760 0.0132127 - 187.5108000 0.0522347 - 60.6234920 0.1560135 - 21.4212340 0.3180083 - 7.9504580 0.3150092 - 2.2571300 -0.1410519 - 0.8815510 -0.5383177 - 0.3041180 -0.3329600 -S 10 1.00 - 19501.1232160 0.0004036 - 2923.1683670 0.0031195 - 664.5382760 0.0160526 - 187.5108000 0.0625144 - 60.6234920 0.1805499 - 21.4212340 0.3269198 - 7.9504580 0.2362112 - 2.2571300 0.1154359 - 0.8815510 0.2554818 - 0.3041180 0.1688279 -S 10 1.00 - 19501.1232160 0.0000734 - 2923.1683670 0.0005837 - 664.5382760 0.0028151 - 187.5108000 0.0110987 - 60.6234920 0.0235895 - 21.4212340 0.0205107 - 7.9504580 -0.1144387 - 2.2571300 0.8369903 - 0.8815510 0.4943825 - 0.3041180 -1.2296428 -S 10 1.00 - 19501.1232160 0.0000487 - 2923.1683670 0.0003100 - 664.5382760 0.0019782 - 187.5108000 0.0039361 - 60.6234920 0.0122497 - 21.4212340 -0.0750004 - 7.9504580 -0.1255534 - 2.2571300 1.5159266 - 0.8815510 -0.9256592 - 0.3041180 0.6704014 -P 5 1.00 - 43.8825280 0.0167641 - 9.9265720 0.1049195 - 2.9301690 0.3201421 - 0.9132530 0.4803359 - 0.2672150 0.3402237 -P 5 1.00 - 43.8825280 0.0234960 - 9.9265720 0.1377052 - 2.9301690 0.5962130 - 0.9132530 0.1971955 - 0.2672150 -0.8830507 -P 5 1.00 - 43.8825280 0.0417308 - 9.9265720 0.3625904 - 2.9301690 1.0185010 - 0.9132530 -1.1115759 - 0.2672150 0.4970915 -D 2 1.00 - 3.1071790 0.3752640 - 0.8550490 0.7565312 -D 2 1.00 - 3.1071790 1.1586610 - 0.8550490 -0.5747335 -F 1 1.00 - 1.9171100 1.0000000 +F 0 +S 10 1.0 + 19501.123216 0.0003307 + 2923.168367 0.0025614 + 664.538276 0.0132127 + 187.510800 0.0522347 + 60.623492 0.1560135 + 21.421234 0.3180083 + 7.950458 0.3150092 + 2.257130 -0.1410519 + 0.881551 -0.5383177 + 0.304118 -0.3329600 +S 10 1.0 + 19501.123216 0.0004036 + 2923.168367 0.0031195 + 664.538276 0.0160526 + 187.510800 0.0625144 + 60.623492 0.1805499 + 21.421234 0.3269198 + 7.950458 0.2362112 + 2.257130 0.1154359 + 0.881551 0.2554818 + 0.304118 0.1688279 +S 10 1.0 + 19501.123216 0.0000734 + 2923.168367 0.0005837 + 664.538276 0.0028151 + 187.510800 0.0110987 + 60.623492 0.0235895 + 21.421234 0.0205107 + 7.950458 -0.1144387 + 2.257130 0.8369903 + 0.881551 0.4943825 + 0.304118 -1.2296428 +S 10 1.0 + 19501.123216 0.0000487 + 2923.168367 0.0003100 + 664.538276 0.0019782 + 187.510800 0.0039361 + 60.623492 0.0122497 + 21.421234 -0.0750004 + 7.950458 -0.1255534 + 2.257130 1.5159266 + 0.881551 -0.9256592 + 0.304118 0.6704014 +P 5 1.0 + 43.882528 0.0167641 + 9.926572 0.1049195 + 2.930169 0.3201421 + 0.913253 0.4803359 + 0.267215 0.3402237 +P 5 1.0 + 43.882528 0.0234960 + 9.926572 0.1377052 + 2.930169 0.5962130 + 0.913253 0.1971955 + 0.267215 -0.8830507 +P 5 1.0 + 43.882528 0.0417308 + 9.926572 0.3625904 + 2.930169 1.0185010 + 0.913253 -1.1115759 + 0.267215 0.4970915 +D 2 1.0 + 3.107179 0.3752640 + 0.855049 0.7565312 +D 2 1.0 + 3.107179 1.1586610 + 0.855049 -0.5747335 +F 1 1.0 + 1.917110 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/HE_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/HE_ANO-VT-TZ_gaussian.txt index a4ace5b..ad39294 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/HE_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/HE_ANO-VT-TZ_gaussian.txt @@ -1,38 +1,36 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -HE 0 -S 6 1.00 - 234.8431580 0.0025918 - 35.2866900 0.0195896 - 8.0177860 0.0914313 - 2.2199700 0.2730242 - 0.6693030 0.4744713 - 0.2096530 0.3106845 -S 6 1.00 - 234.8431580 0.0041982 - 35.2866900 0.0326343 - 8.0177860 0.2010499 - 2.2199700 0.8013087 - 0.6693030 0.0254873 - 0.2096530 -0.8043599 -S 6 1.00 - 234.8431580 0.0079010 - 35.2866900 0.0376277 - 8.0177860 0.5581801 - 2.2199700 0.7852818 - 0.6693030 -1.1419737 - 0.2096530 0.8872030 -P 2 1.00 - 3.0549680 0.3027540 - 0.7607310 0.7958127 -P 2 1.00 - 3.0549680 1.1863860 - 0.7607310 -0.4513413 -D 1 1.00 - 1.9720800 1.0000000 +HE 0 +S 6 1.0 + 234.843158 0.0025918 + 35.286690 0.0195896 + 8.017786 0.0914313 + 2.219970 0.2730242 + 0.669303 0.4744713 + 0.209653 0.3106845 +S 6 1.0 + 234.843158 0.0041982 + 35.286690 0.0326343 + 8.017786 0.2010499 + 2.219970 0.8013087 + 0.669303 0.0254873 + 0.209653 -0.8043599 +S 6 1.0 + 234.843158 0.0079010 + 35.286690 0.0376277 + 8.017786 0.5581801 + 2.219970 0.7852818 + 0.669303 -1.1419737 + 0.209653 0.8872030 +P 2 1.0 + 3.054968 0.3027540 + 0.760731 0.7958127 +P 2 1.0 + 3.054968 1.1863860 + 0.760731 -0.4513413 +D 1 1.0 + 1.972080 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/H_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/H_ANO-VT-TZ_gaussian.txt index cabfe3f..5f42c48 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/H_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/H_ANO-VT-TZ_gaussian.txt @@ -1,35 +1,33 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -H 0 -S 5 1.00 - 33.8864400 0.0060680 - 5.0974730 0.0453080 - 1.1595630 0.2028220 - 0.3259580 0.5039029 - 0.1027500 0.3834209 -S 5 1.00 - 33.8864400 0.0126067 - 5.0974730 0.0898074 - 1.1595630 0.9343927 - 0.3259580 -0.1670379 - 0.1027500 -0.7910604 -S 5 1.00 - 33.8864400 0.0037710 - 5.0974730 0.2303244 - 1.1595630 0.8061551 - 0.3259580 -0.9877427 - 0.1027500 1.1869996 -P 2 1.00 - 1.4076830 0.3943838 - 0.3881880 0.7078923 -P 2 1.00 - 1.4076830 1.2646984 - 0.3881880 -0.7045938 -D 1 1.00 - 1.0575130 1.0000000 +H 0 +S 5 1.0 + 33.886440 0.0060680 + 5.097473 0.0453080 + 1.159563 0.2028220 + 0.325958 0.5039029 + 0.102750 0.3834209 +S 5 1.0 + 33.886440 0.0126067 + 5.097473 0.0898074 + 1.159563 0.9343927 + 0.325958 -0.1670379 + 0.102750 -0.7910604 +S 5 1.0 + 33.886440 0.0037710 + 5.097473 0.2303244 + 1.159563 0.8061551 + 0.325958 -0.9877427 + 0.102750 1.1869996 +P 2 1.0 + 1.407683 0.3943838 + 0.388188 0.7078923 +P 2 1.0 + 1.407683 1.2646984 + 0.388188 -0.7045938 +D 1 1.0 + 1.057513 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/LI_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/LI_ANO-VT-TZ_gaussian.txt index ea11120..05de6fa 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/LI_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/LI_ANO-VT-TZ_gaussian.txt @@ -1,83 +1,81 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -LI 0 -S 11 1.00 - 5988.1167540 0.0001330 - 898.9175270 0.0010250 - 205.9040150 0.0052720 - 59.2411550 0.0209290 - 19.8703870 0.0663400 - 7.4061440 0.1657750 - 2.9300570 0.3150380 - 1.1890230 0.3935230 - 0.4798090 0.1908700 - 0.0750910 0.0054140 - 0.0283210 -0.0013280 -S 11 1.00 - 5988.1167540 -0.0000210 - 898.9175270 -0.0001610 - 205.9040150 -0.0008200 - 59.2411550 -0.0033260 - 19.8703870 -0.0105190 - 7.4061440 -0.0280970 - 2.9300570 -0.0559359 - 1.1890230 -0.0992369 - 0.4798090 -0.1121888 - 0.0750910 0.5678882 - 0.0283210 0.5303812 -S 11 1.00 - 5988.1167540 0.0000012 - 898.9175270 0.0000453 - 205.9040150 -0.0000470 - 59.2411550 0.0013630 - 19.8703870 -0.0023916 - 7.4061440 0.0184025 - 2.9300570 -0.0339893 - 1.1890230 0.1180389 - 0.4798090 -0.1445716 - 0.0750910 -1.5032557 - 0.0283210 1.8083911 -S 11 1.00 - 5988.1167540 0.0001554 - 898.9175270 0.0012812 - 205.9040150 0.0059519 - 59.2411550 0.0268269 - 19.8703870 0.0684634 - 7.4061440 0.2146874 - 2.9300570 0.1997516 - 1.1890230 0.3180205 - 0.4798090 -1.1969439 - 0.0750910 -0.0485805 - 0.0283210 -0.1551909 -P 5 1.00 - 3.2660640 0.0086300 - 0.6511130 0.0475381 - 0.1696030 0.2097725 - 0.0557810 0.5285234 - 0.0205000 0.3827450 -P 5 1.00 - 3.2660640 0.0407523 - 0.6511130 0.1655699 - 0.1696030 0.9980733 - 0.0557810 -0.6154147 - 0.0205000 -0.4064371 -P 5 1.00 - 3.2660640 0.0814734 - 0.6511130 0.6557634 - 0.1696030 0.0889270 - 0.0557810 -0.1581239 - 0.0205000 0.7331079 -D 2 1.00 - 0.1874040 0.3470063 - 0.0801020 0.7167061 -D 2 1.00 - 0.1874040 1.3840204 - 0.0801020 -0.6700987 -F 1 1.00 - 0.1829040 1.0000000 +LI 0 +S 11 1.0 + 5988.116754 0.0001330 + 898.917527 0.0010250 + 205.904015 0.0052720 + 59.241155 0.0209290 + 19.870387 0.0663400 + 7.406144 0.1657750 + 2.930057 0.3150380 + 1.189023 0.3935230 + 0.479809 0.1908700 + 0.075091 0.0054140 + 0.028321 -0.0013280 +S 11 1.0 + 5988.116754 -0.0000210 + 898.917527 -0.0001610 + 205.904015 -0.0008200 + 59.241155 -0.0033260 + 19.870387 -0.0105190 + 7.406144 -0.0280970 + 2.930057 -0.0559359 + 1.189023 -0.0992369 + 0.479809 -0.1121888 + 0.075091 0.5678882 + 0.028321 0.5303812 +S 11 1.0 + 5988.116754 0.0000012 + 898.917527 0.0000453 + 205.904015 -0.0000470 + 59.241155 0.0013630 + 19.870387 -0.0023916 + 7.406144 0.0184025 + 2.930057 -0.0339893 + 1.189023 0.1180389 + 0.479809 -0.1445716 + 0.075091 -1.5032557 + 0.028321 1.8083911 +S 11 1.0 + 5988.116754 0.0001554 + 898.917527 0.0012812 + 205.904015 0.0059519 + 59.241155 0.0268269 + 19.870387 0.0684634 + 7.406144 0.2146874 + 2.930057 0.1997516 + 1.189023 0.3180205 + 0.479809 -1.1969439 + 0.075091 -0.0485805 + 0.028321 -0.1551909 +P 5 1.0 + 3.266064 0.0086300 + 0.651113 0.0475381 + 0.169603 0.2097725 + 0.055781 0.5285234 + 0.020500 0.3827450 +P 5 1.0 + 3.266064 0.0407523 + 0.651113 0.1655699 + 0.169603 0.9980733 + 0.055781 -0.6154147 + 0.020500 -0.4064371 +P 5 1.0 + 3.266064 0.0814734 + 0.651113 0.6557634 + 0.169603 0.0889270 + 0.055781 -0.1581239 + 0.020500 0.7331079 +D 2 1.0 + 0.187404 0.3470063 + 0.080102 0.7167061 +D 2 1.0 + 0.187404 1.3840204 + 0.080102 -0.6700987 +F 1 1.0 + 0.182904 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/MG_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/MG_ANO-VT-TZ_gaussian.txt index fa61d46..86bea8f 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/MG_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/MG_ANO-VT-TZ_gaussian.txt @@ -1,141 +1,139 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -MG 0 -S 15 1.00 - 164902.0998420 0.0000342 - 24710.3146580 0.0002663 - 5628.0716670 0.0013911 - 1596.0203240 0.0058040 - 521.0066340 0.0202835 - 188.0023940 0.0599431 - 73.0109300 0.1405960 - 29.9003810 0.2392332 - 12.5401600 0.2004184 - 4.3060550 -0.1622632 - 1.8260230 -0.5268301 - 0.7417090 -0.4164476 - 0.1457020 0.1409431 - 0.0761210 0.3801019 - 0.0331000 0.1650123 -S 15 1.00 - 164902.0998420 0.0000425 - 24710.3146580 0.0003304 - 5628.0716670 0.0017268 - 1596.0203240 0.0071803 - 521.0066340 0.0249841 - 188.0023940 0.0725336 - 73.0109300 0.1643628 - 29.9003810 0.2528626 - 12.5401600 0.1810379 - 4.3060550 -0.0407915 - 1.8260230 -0.1685040 - 0.7417090 -0.0118492 - 0.1457020 -0.1930103 - 0.0761210 -0.4339019 - 0.0331000 -0.1998648 -S 15 1.00 - 164902.0998420 0.0000530 - 24710.3146580 0.0004115 - 5628.0716670 0.0021519 - 1596.0203240 0.0089145 - 521.0066340 0.0309294 - 188.0023940 0.0882308 - 73.0109300 0.1938488 - 29.9003810 0.2663714 - 12.5401600 0.1546769 - 4.3060550 0.1106311 - 1.8260230 0.2452649 - 0.7417090 0.1307914 - 0.1457020 0.0682474 - 0.0761210 0.1396086 - 0.0331000 0.0666449 -S 15 1.00 - 164902.0998420 0.0000023 - 24710.3146580 0.0000192 - 5628.0716670 0.0000944 - 1596.0203240 0.0004191 - 521.0066340 0.0012830 - 188.0023940 0.0039471 - 73.0109300 0.0056345 - 29.9003810 0.0063412 - 12.5401600 -0.0127449 - 4.3060550 0.0506625 - 1.8260230 -0.0194026 - 0.7417090 -0.0987748 - 0.1457020 1.7614623 - 0.0761210 -0.6007864 - 0.0331000 -0.3821635 -S 15 1.00 - 164902.0998420 0.0000011 - 24710.3146580 0.0000036 - 5628.0716670 -0.0000062 - 1596.0203240 0.0001122 - 521.0066340 -0.0002382 - 188.0023940 0.0016680 - 73.0109300 -0.0040631 - 29.9003810 0.0129091 - 12.5401600 -0.0306702 - 4.3060550 0.0836436 - 1.8260230 -0.2688803 - 0.7417090 0.3321673 - 0.1457020 0.1073090 - 0.0761210 -0.6054336 - 0.0331000 1.3864690 -P 10 1.00 - 316.9040350 0.0020777 - 74.8609530 0.0163054 - 23.7203020 0.0739556 - 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Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -NA 0 -S 16 1.00 - 423007.4095200 0.0000181 - 63341.1095010 0.0001404 - 14410.2524140 0.0007384 - 4077.0714150 0.0031118 - 1328.0232620 0.0112079 - 478.6083830 0.0352828 - 186.2032620 0.0959893 - 76.9213470 0.2137386 - 33.3205840 0.3486876 - 15.0002630 0.3245678 - 6.8691200 0.1126292 - 2.6830470 0.0070680 - 1.1090190 0.0005980 - 0.4540080 0.0002041 - 0.0601510 -0.0000053 - 0.0238200 0.0000018 -S 16 1.00 - 423007.4095200 -0.0000044 - 63341.1095010 -0.0000343 - 14410.2524140 -0.0001801 - 4077.0714150 -0.0007639 - 1328.0232620 -0.0027525 - 478.6083830 -0.0088602 - 186.2032620 -0.0247939 - 76.9213470 -0.0605997 - 33.3205840 -0.1164494 - 15.0002630 -0.1624391 - 6.8691200 -0.0438888 - 2.6830470 0.3379181 - 1.1090190 0.5613469 - 0.4540080 0.2452386 - 0.0601510 0.0040675 - 0.0238200 -0.0012675 -S 16 1.00 - 423007.4095200 0.0000007 - 63341.1095010 0.0000052 - 14410.2524140 0.0000271 - 4077.0714150 0.0001146 - 1328.0232620 0.0004151 - 478.6083830 0.0013298 - 186.2032620 0.0037560 - 76.9213470 0.0091402 - 33.3205840 0.0179860 - 15.0002630 0.0251480 - 6.8691200 0.0076352 - 2.6830470 -0.0614590 - 1.1090190 -0.1157200 - 0.4540080 -0.1589100 - 0.0601510 0.6264099 - 0.0238200 0.4754000 -S 16 1.00 - 423007.4095200 0.0000002 - 63341.1095010 0.0000018 - 14410.2524140 0.0000108 - 4077.0714150 0.0000355 - 1328.0232620 0.0001711 - 478.6083830 0.0003472 - 186.2032620 0.0014830 - 76.9213470 0.0009653 - 33.3205840 0.0048734 - 15.0002630 -0.0107037 - 6.8691200 0.0153697 - 2.6830470 -0.0067831 - 1.1090190 0.0942133 - 0.4540080 -0.1762414 - 0.0601510 -1.2442782 - 0.0238200 1.8054507 -S 16 1.00 - 423007.4095200 0.0000023 - 63341.1095010 0.0000167 - 14410.2524140 0.0000924 - 4077.0714150 0.0003601 - 1328.0232620 0.0014080 - 478.6083830 0.0038075 - 186.2032620 0.0112487 - 76.9213470 0.0153445 - 33.3205840 0.0214654 - 15.0002630 -0.0543032 - 6.8691200 0.0395563 - 2.6830470 0.1739073 - 1.1090190 0.4265596 - 0.4540080 -1.2278683 - 0.0601510 -0.1039880 - 0.0238200 -0.2138669 -P 10 1.00 - 243.3042620 0.0022439 - 57.3910050 0.0174001 - 18.1003170 0.0774126 - 6.5751150 0.2191017 - 2.5210440 0.3785229 - 0.9607170 0.3949030 - 0.3512060 0.1604212 - 0.0982720 0.0023331 - 0.0373410 0.0019954 - 0.0150000 -0.0007773 -P 10 1.00 - 243.3042620 -0.0002224 - 57.3910050 -0.0017428 - 18.1003170 -0.0077546 - 6.5751150 -0.0225190 - 2.5210440 -0.0384330 - 0.9607170 -0.0450180 - 0.3512060 -0.0192130 - 0.0982720 0.1826999 - 0.0373410 0.5578996 - 0.0150000 0.3730197 -P 10 1.00 - 243.3042620 0.0001580 - 57.3910050 0.0009906 - 18.1003170 0.0057757 - 6.5751150 0.0114651 - 2.5210440 0.0304482 - 0.9607170 -0.0050727 - 0.3512060 -0.0543750 - 0.0982720 1.3228304 - 0.0373410 -1.2970124 - 0.0150000 -0.1683871 -P 10 1.00 - 243.3042620 0.0003925 - 57.3910050 -0.0013674 - 18.1003170 0.0156205 - 6.5751150 -0.0497550 - 2.5210440 0.1216647 - 0.9607170 -0.4969009 - 0.3512060 0.9904642 - 0.0982720 0.0842358 - 0.0373410 -0.0230173 - 0.0150000 0.5533115 -D 2 1.00 - 0.1367020 0.3853247 - 0.0636010 0.6702875 -D 2 1.00 - 0.1367020 1.5158791 - 0.0636010 -0.8714257 -F 1 1.00 - 0.1397020 1.0000000 +NA 0 +S 16 1.0 + 423007.409520 0.0000181 + 63341.109501 0.0001404 + 14410.252414 0.0007384 + 4077.071415 0.0031118 + 1328.023262 0.0112079 + 478.608383 0.0352828 + 186.203262 0.0959893 + 76.921347 0.2137386 + 33.320584 0.3486876 + 15.000263 0.3245678 + 6.869120 0.1126292 + 2.683047 0.0070680 + 1.109019 0.0005980 + 0.454008 0.0002041 + 0.060151 -0.0000053 + 0.023820 0.0000018 +S 16 1.0 + 423007.409520 -0.0000044 + 63341.109501 -0.0000343 + 14410.252414 -0.0001801 + 4077.071415 -0.0007639 + 1328.023262 -0.0027525 + 478.608383 -0.0088602 + 186.203262 -0.0247939 + 76.921347 -0.0605997 + 33.320584 -0.1164494 + 15.000263 -0.1624391 + 6.869120 -0.0438888 + 2.683047 0.3379181 + 1.109019 0.5613469 + 0.454008 0.2452386 + 0.060151 0.0040675 + 0.023820 -0.0012675 +S 16 1.0 + 423007.409520 0.0000007 + 63341.109501 0.0000052 + 14410.252414 0.0000271 + 4077.071415 0.0001146 + 1328.023262 0.0004151 + 478.608383 0.0013298 + 186.203262 0.0037560 + 76.921347 0.0091402 + 33.320584 0.0179860 + 15.000263 0.0251480 + 6.869120 0.0076352 + 2.683047 -0.0614590 + 1.109019 -0.1157200 + 0.454008 -0.1589100 + 0.060151 0.6264099 + 0.023820 0.4754000 +S 16 1.0 + 423007.409520 0.0000002 + 63341.109501 0.0000018 + 14410.252414 0.0000108 + 4077.071415 0.0000355 + 1328.023262 0.0001711 + 478.608383 0.0003472 + 186.203262 0.0014830 + 76.921347 0.0009653 + 33.320584 0.0048734 + 15.000263 -0.0107037 + 6.869120 0.0153697 + 2.683047 -0.0067831 + 1.109019 0.0942133 + 0.454008 -0.1762414 + 0.060151 -1.2442782 + 0.023820 1.8054507 +S 16 1.0 + 423007.409520 0.0000023 + 63341.109501 0.0000167 + 14410.252414 0.0000924 + 4077.071415 0.0003601 + 1328.023262 0.0014080 + 478.608383 0.0038075 + 186.203262 0.0112487 + 76.921347 0.0153445 + 33.320584 0.0214654 + 15.000263 -0.0543032 + 6.869120 0.0395563 + 2.683047 0.1739073 + 1.109019 0.4265596 + 0.454008 -1.2278683 + 0.060151 -0.1039880 + 0.023820 -0.2138669 +P 10 1.0 + 243.304262 0.0022439 + 57.391005 0.0174001 + 18.100317 0.0774126 + 6.575115 0.2191017 + 2.521044 0.3785229 + 0.960717 0.3949030 + 0.351206 0.1604212 + 0.098272 0.0023331 + 0.037341 0.0019954 + 0.015000 -0.0007773 +P 10 1.0 + 243.304262 -0.0002224 + 57.391005 -0.0017428 + 18.100317 -0.0077546 + 6.575115 -0.0225190 + 2.521044 -0.0384330 + 0.960717 -0.0450180 + 0.351206 -0.0192130 + 0.098272 0.1826999 + 0.037341 0.5578996 + 0.015000 0.3730197 +P 10 1.0 + 243.304262 0.0001580 + 57.391005 0.0009906 + 18.100317 0.0057757 + 6.575115 0.0114651 + 2.521044 0.0304482 + 0.960717 -0.0050727 + 0.351206 -0.0543750 + 0.098272 1.3228304 + 0.037341 -1.2970124 + 0.015000 -0.1683871 +P 10 1.0 + 243.304262 0.0003925 + 57.391005 -0.0013674 + 18.100317 0.0156205 + 6.575115 -0.0497550 + 2.521044 0.1216647 + 0.960717 -0.4969009 + 0.351206 0.9904642 + 0.098272 0.0842358 + 0.037341 -0.0230173 + 0.015000 0.5533115 +D 2 1.0 + 0.136702 0.3853247 + 0.063601 0.6702875 +D 2 1.0 + 0.136702 1.5158791 + 0.063601 -0.8714257 +F 1 1.0 + 0.139702 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/NE_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/NE_ANO-VT-TZ_gaussian.txt index 3760c21..796ca65 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/NE_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/NE_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -NE 0 -S 10 1.00 - 24352.4935040 0.0003278 - 3650.3737700 0.0025403 - 829.6849530 0.0131096 - 234.0239620 0.0519869 - 75.6177430 0.1559606 - 26.7327370 0.3195546 - 9.9280170 0.3154952 - 2.8362900 -0.1454803 - 1.1021130 -0.5387650 - 0.3782390 -0.3303494 -S 10 1.00 - 24352.4935040 0.0003986 - 3650.3737700 0.0030813 - 829.6849530 0.0158673 - 234.0239620 0.0619384 - 75.6177430 0.1796174 - 26.7327370 0.3258063 - 9.9280170 0.2366202 - 2.8362900 0.1182217 - 1.1021130 0.2557793 - 0.3782390 0.1671285 -S 10 1.00 - 24352.4935040 0.0000725 - 3650.3737700 0.0005769 - 829.6849530 0.0027798 - 234.0239620 0.0109381 - 75.6177430 0.0228660 - 26.7327370 0.0161524 - 9.9280170 -0.1219098 - 2.8362900 0.9075699 - 1.1021130 0.4173737 - 0.3782390 -1.1685431 -S 10 1.00 - 24352.4935040 0.0000433 - 3650.3737700 0.0002574 - 829.6849530 0.0017931 - 234.0239620 0.0028202 - 75.6177430 0.0112356 - 26.7327370 -0.0826555 - 9.9280170 -0.1168533 - 2.8362900 1.4888057 - 1.1021130 -1.0105197 - 0.3782390 0.8066747 -P 5 1.00 - 54.7056010 0.0172431 - 12.4312730 0.1081872 - 3.6793770 0.3241150 - 1.1431170 0.4779217 - 0.3300340 0.3390502 -P 5 1.00 - 54.7056010 0.0252836 - 12.4312730 0.1539174 - 3.6793770 0.6186192 - 1.1431170 0.1444280 - 0.3300340 -0.8453525 -P 5 1.00 - 54.7056010 0.0409152 - 12.4312730 0.3798476 - 3.6793770 0.9775153 - 1.1431170 -1.1664230 - 0.3300340 0.5864361 -D 2 1.00 - 4.0144110 0.3744934 - 1.0961120 0.7583230 -D 2 1.00 - 4.0144110 1.1556284 - 1.0961120 -0.5707003 -F 1 1.00 - 2.5442610 1.0000000 +NE 0 +S 10 1.0 + 24352.493504 0.0003278 + 3650.373770 0.0025403 + 829.684953 0.0131096 + 234.023962 0.0519869 + 75.617743 0.1559606 + 26.732737 0.3195546 + 9.928017 0.3154952 + 2.836290 -0.1454803 + 1.102113 -0.5387650 + 0.378239 -0.3303494 +S 10 1.0 + 24352.493504 0.0003986 + 3650.373770 0.0030813 + 829.684953 0.0158673 + 234.023962 0.0619384 + 75.617743 0.1796174 + 26.732737 0.3258063 + 9.928017 0.2366202 + 2.836290 0.1182217 + 1.102113 0.2557793 + 0.378239 0.1671285 +S 10 1.0 + 24352.493504 0.0000725 + 3650.373770 0.0005769 + 829.684953 0.0027798 + 234.023962 0.0109381 + 75.617743 0.0228660 + 26.732737 0.0161524 + 9.928017 -0.1219098 + 2.836290 0.9075699 + 1.102113 0.4173737 + 0.378239 -1.1685431 +S 10 1.0 + 24352.493504 0.0000433 + 3650.373770 0.0002574 + 829.684953 0.0017931 + 234.023962 0.0028202 + 75.617743 0.0112356 + 26.732737 -0.0826555 + 9.928017 -0.1168533 + 2.836290 1.4888057 + 1.102113 -1.0105197 + 0.378239 0.8066747 +P 5 1.0 + 54.705601 0.0172431 + 12.431273 0.1081872 + 3.679377 0.3241150 + 1.143117 0.4779217 + 0.330034 0.3390502 +P 5 1.0 + 54.705601 0.0252836 + 12.431273 0.1539174 + 3.679377 0.6186192 + 1.143117 0.1444280 + 0.330034 -0.8453525 +P 5 1.0 + 54.705601 0.0409152 + 12.431273 0.3798476 + 3.679377 0.9775153 + 1.143117 -1.1664230 + 0.330034 0.5864361 +D 2 1.0 + 4.014411 0.3744934 + 1.096112 0.7583230 +D 2 1.0 + 4.014411 1.1556284 + 1.096112 -0.5707003 +F 1 1.0 + 2.544261 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/N_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/N_ANO-VT-TZ_gaussian.txt index cea250a..1bcd696 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/N_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/N_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -N 0 -S 10 1.00 - 11419.9840120 0.0003383 - 1711.9976030 0.0026187 - 389.2994550 0.0134825 - 109.9998460 0.0528612 - 35.5699500 0.1562273 - 12.5399820 0.3129526 - 4.6439930 0.3121471 - 1.2929980 -0.1257363 - 0.5117990 -0.5319048 - 0.1787000 -0.3473181 -S 10 1.00 - 11419.9840120 0.0004182 - 1711.9976030 0.0032330 - 389.2994550 0.0165899 - 109.9998460 0.0642308 - 35.5699500 0.1836833 - 12.5399820 0.3306136 - 4.6439930 0.2350196 - 1.2929980 0.1064602 - 0.5117990 0.2522311 - 0.1787000 0.1773653 -S 10 1.00 - 11419.9840120 0.0000737 - 1711.9976030 0.0005787 - 389.2994550 0.0028505 - 109.9998460 0.0110561 - 35.5699500 0.0260765 - 12.5399820 0.0322345 - 4.6439930 -0.0759984 - 1.2929980 0.5200385 - 0.5117990 0.8121474 - 0.1787000 -1.4577680 -S 10 1.00 - 11419.9840120 0.0000628 - 1711.9976030 0.0004405 - 389.2994550 0.0024711 - 109.9998460 0.0066474 - 35.5699500 0.0155939 - 12.5399820 -0.0553706 - 4.6439930 -0.1348049 - 1.2929980 1.5121050 - 0.5117990 -0.6013148 - 0.1787000 0.2105576 -P 5 1.00 - 26.6299630 0.0147790 - 5.9479920 0.0918374 - 1.7419980 0.3022186 - 0.5549990 0.4965955 - 0.1725000 0.3356606 -P 5 1.00 - 26.6299630 0.0204510 - 5.9479920 0.1014445 - 1.7419980 0.5940850 - 0.5549990 0.2523469 - 0.1725000 -0.9368883 -P 5 1.00 - 26.6299630 0.0428045 - 5.9479920 0.3520030 - 1.7419980 1.0535043 - 0.5549990 -1.0028670 - 0.1725000 0.4369623 -D 2 1.00 - 1.6539980 0.3858000 - 0.4689990 0.7434298 -D 2 1.00 - 1.6539980 1.1709966 - 0.4689990 -0.6076842 -F 1 1.00 - 1.0929980 1.0000000 +N 0 +S 10 1.0 + 11419.984012 0.0003383 + 1711.997603 0.0026187 + 389.299455 0.0134825 + 109.999846 0.0528612 + 35.569950 0.1562273 + 12.539982 0.3129526 + 4.643993 0.3121471 + 1.292998 -0.1257363 + 0.511799 -0.5319048 + 0.178700 -0.3473181 +S 10 1.0 + 11419.984012 0.0004182 + 1711.997603 0.0032330 + 389.299455 0.0165899 + 109.999846 0.0642308 + 35.569950 0.1836833 + 12.539982 0.3306136 + 4.643993 0.2350196 + 1.292998 0.1064602 + 0.511799 0.2522311 + 0.178700 0.1773653 +S 10 1.0 + 11419.984012 0.0000737 + 1711.997603 0.0005787 + 389.299455 0.0028505 + 109.999846 0.0110561 + 35.569950 0.0260765 + 12.539982 0.0322345 + 4.643993 -0.0759984 + 1.292998 0.5200385 + 0.511799 0.8121474 + 0.178700 -1.4577680 +S 10 1.0 + 11419.984012 0.0000628 + 1711.997603 0.0004405 + 389.299455 0.0024711 + 109.999846 0.0066474 + 35.569950 0.0155939 + 12.539982 -0.0553706 + 4.643993 -0.1348049 + 1.292998 1.5121050 + 0.511799 -0.6013148 + 0.178700 0.2105576 +P 5 1.0 + 26.629963 0.0147790 + 5.947992 0.0918374 + 1.741998 0.3022186 + 0.554999 0.4965955 + 0.172500 0.3356606 +P 5 1.0 + 26.629963 0.0204510 + 5.947992 0.1014445 + 1.741998 0.5940850 + 0.554999 0.2523469 + 0.172500 -0.9368883 +P 5 1.0 + 26.629963 0.0428045 + 5.947992 0.3520030 + 1.741998 1.0535043 + 0.554999 -1.0028670 + 0.172500 0.4369623 +D 2 1.0 + 1.653998 0.3858000 + 0.468999 0.7434298 +D 2 1.0 + 1.653998 1.1709966 + 0.468999 -0.6076842 +F 1 1.0 + 1.092998 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/O_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/O_ANO-VT-TZ_gaussian.txt index 436f63e..d0b3190 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/O_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/O_ANO-VT-TZ_gaussian.txt @@ -1,79 +1,77 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -O 0 -S 10 1.00 - 15329.8543650 0.0003301 - 2298.9781600 0.0025559 - 522.3950370 0.0131947 - 147.2986010 0.0521219 - 47.5495480 0.1554759 - 16.7598410 0.3156168 - 6.2069410 0.3150355 - 1.7519830 -0.1323474 - 0.6881930 -0.5364969 - 0.2383980 -0.3402577 -S 10 1.00 - 15329.8543650 0.0004052 - 2298.9781600 0.0031319 - 522.3950370 0.0161226 - 147.2986010 0.0628124 - 47.5495480 0.1812384 - 16.7598410 0.3286292 - 6.2069410 0.2366879 - 1.7519830 0.1108239 - 0.6881930 0.2543313 - 0.2383980 0.1729388 -S 10 1.00 - 15329.8543650 0.0000733 - 2298.9781600 0.0005821 - 522.3950370 0.0028242 - 147.2986010 0.0111754 - 47.5495480 0.0247627 - 16.7598410 0.0273508 - 6.2069410 -0.0995353 - 1.7519830 0.6972685 - 0.6881930 0.6409774 - 0.2383980 -1.3355098 -S 10 1.00 - 15329.8543650 0.0000564 - 2298.9781600 0.0003881 - 522.3950370 0.0022424 - 147.2986010 0.0056945 - 47.5495480 0.0139675 - 16.7598410 -0.0614072 - 6.2069410 -0.1389943 - 1.7519830 1.5345598 - 0.6881930 -0.7710451 - 0.2383980 0.4405429 -P 5 1.00 - 34.4596730 0.0160413 - 7.7489260 0.1000467 - 2.2799780 0.3141226 - 0.7155930 0.4851356 - 0.2139980 0.3397906 -P 5 1.00 - 34.4596730 0.0209773 - 7.7489260 0.1160220 - 2.2799780 0.5590199 - 0.7155930 0.2716346 - 0.2139980 -0.9397685 -P 5 1.00 - 34.4596730 0.0420955 - 7.7489260 0.3372546 - 2.2799780 1.0607478 - 0.7155930 -1.0225267 - 0.2139980 0.3780055 -D 2 1.00 - 2.3139780 0.3806057 - 0.6449940 0.7502861 -D 2 1.00 - 2.3139780 1.1638572 - 0.6449940 -0.5904023 -F 1 1.00 - 1.4279860 1.0000000 +O 0 +S 10 1.0 + 15329.854365 0.0003301 + 2298.978160 0.0025559 + 522.395037 0.0131947 + 147.298601 0.0521219 + 47.549548 0.1554759 + 16.759841 0.3156168 + 6.206941 0.3150355 + 1.751983 -0.1323474 + 0.688193 -0.5364969 + 0.238398 -0.3402577 +S 10 1.0 + 15329.854365 0.0004052 + 2298.978160 0.0031319 + 522.395037 0.0161226 + 147.298601 0.0628124 + 47.549548 0.1812384 + 16.759841 0.3286292 + 6.206941 0.2366879 + 1.751983 0.1108239 + 0.688193 0.2543313 + 0.238398 0.1729388 +S 10 1.0 + 15329.854365 0.0000733 + 2298.978160 0.0005821 + 522.395037 0.0028242 + 147.298601 0.0111754 + 47.549548 0.0247627 + 16.759841 0.0273508 + 6.206941 -0.0995353 + 1.751983 0.6972685 + 0.688193 0.6409774 + 0.238398 -1.3355098 +S 10 1.0 + 15329.854365 0.0000564 + 2298.978160 0.0003881 + 522.395037 0.0022424 + 147.298601 0.0056945 + 47.549548 0.0139675 + 16.759841 -0.0614072 + 6.206941 -0.1389943 + 1.751983 1.5345598 + 0.688193 -0.7710451 + 0.238398 0.4405429 +P 5 1.0 + 34.459673 0.0160413 + 7.748926 0.1000467 + 2.279978 0.3141226 + 0.715593 0.4851356 + 0.213998 0.3397906 +P 5 1.0 + 34.459673 0.0209773 + 7.748926 0.1160220 + 2.279978 0.5590199 + 0.715593 0.2716346 + 0.213998 -0.9397685 +P 5 1.0 + 34.459673 0.0420955 + 7.748926 0.3372546 + 2.279978 1.0607478 + 0.715593 -1.0225267 + 0.213998 0.3780055 +D 2 1.0 + 2.313978 0.3806057 + 0.644994 0.7502861 +D 2 1.0 + 2.313978 1.1638572 + 0.644994 -0.5904023 +F 1 1.0 + 1.427986 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/P_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/P_ANO-VT-TZ_gaussian.txt index 8c4c913..da75167 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/P_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/P_ANO-VT-TZ_gaussian.txt @@ -1,137 +1,135 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -P 0 -S 15 1.00 - 312400.7105760 0.0000217 - 46800.1064500 0.0001685 - 10650.0242240 0.0008846 - 3018.0068650 0.0036910 - 986.8022450 0.0130273 - 357.4008130 0.0390965 - 139.6003180 0.0972821 - 57.6301310 0.1825107 - 24.6000560 0.2076875 - 10.1200230 -0.0215648 - 4.2830100 -0.4734871 - 1.8050040 -0.5937137 - 0.6158010 0.0222296 - 0.2782010 0.5650304 - 0.1055000 0.3034930 -S 15 1.00 - 312400.7105760 0.0000366 - 46800.1064500 0.0002846 - 10650.0242240 0.0014921 - 3018.0068650 0.0062187 - 986.8022450 0.0217791 - 357.4008130 0.0644276 - 139.6003180 0.1538404 - 57.6301310 0.2643927 - 24.6000560 0.2492924 - 10.1200230 0.0198828 - 4.2830100 -0.2283322 - 1.8050040 -0.1273623 - 0.6158010 -0.0800326 - 0.2782010 -0.4074880 - 0.1055000 -0.2276836 -S 15 1.00 - 312400.7105760 0.0000426 - 46800.1064500 0.0003308 - 10650.0242240 0.0017330 - 3018.0068650 0.0072110 - 986.8022450 0.0251027 - 357.4008130 0.0732101 - 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13.9500320 0.2519577 - 5.4570120 0.4359018 - 2.1770050 0.3838385 - 0.8010020 0.0238962 - 0.2877010 -0.1873543 - 0.0971400 -0.1258489 -P 9 1.00 - 504.9011480 0.0008283 - 119.4002720 0.0065165 - 37.9600860 0.0297366 - 13.9500320 0.0834519 - 5.4570120 0.1429467 - 2.1770050 0.1144653 - 0.8010020 0.1733906 - 0.2877010 0.4860139 - 0.0971400 0.3423142 -P 9 1.00 - 504.9011480 0.0000740 - 119.4002720 -0.0002514 - 37.9600860 0.0027509 - 13.9500320 -0.0106650 - 5.4570120 0.0238466 - 2.1770050 -0.1264069 - 0.8010020 0.5727102 - 0.2877010 0.6054524 - 0.0971400 -1.1150301 -P 9 1.00 - 504.9011480 0.0003205 - 119.4002720 0.0037276 - 37.9600860 0.0121362 - 13.9500320 0.0649094 - 5.4570120 0.0581596 - 2.1770050 0.2265725 - 0.8010020 -1.5727970 - 0.2877010 0.7706039 - 0.0971400 -0.4144338 -D 2 1.00 - 0.2160000 0.6477118 - 0.6520010 0.4662301 -D 2 1.00 - 0.2160000 0.8910084 - 0.6520010 -1.2378365 -F 1 1.00 - 0.4520010 1.0000000 +P 0 +S 15 1.0 + 312400.710576 0.0000217 + 46800.106450 0.0001685 + 10650.024224 0.0008846 + 3018.006865 0.0036910 + 986.802245 0.0130273 + 357.400813 0.0390965 + 139.600318 0.0972821 + 57.630131 0.1825107 + 24.600056 0.2076875 + 10.120023 -0.0215648 + 4.283010 -0.4734871 + 1.805004 -0.5937137 + 0.615801 0.0222296 + 0.278201 0.5650304 + 0.105500 0.3034930 +S 15 1.0 + 312400.710576 0.0000366 + 46800.106450 0.0002846 + 10650.024224 0.0014921 + 3018.006865 0.0062187 + 986.802245 0.0217791 + 357.400813 0.0644276 + 139.600318 0.1538404 + 57.630131 0.2643927 + 24.600056 0.2492924 + 10.120023 0.0198828 + 4.283010 -0.2283322 + 1.805004 -0.1273623 + 0.615801 -0.0800326 + 0.278201 -0.4074880 + 0.105500 -0.2276836 +S 15 1.0 + 312400.710576 0.0000426 + 46800.106450 0.0003308 + 10650.024224 0.0017330 + 3018.006865 0.0072110 + 986.802245 0.0251027 + 357.400813 0.0732101 + 139.600318 0.1683739 + 57.630131 0.2627723 + 24.600056 0.1915999 + 10.120023 0.0753173 + 4.283010 0.2142316 + 1.805004 0.1814674 + 0.615801 0.0408448 + 0.278201 0.1386956 + 0.105500 0.0796583 +S 15 1.0 + 312400.710576 0.0000023 + 46800.106450 0.0000175 + 10650.024224 0.0000965 + 3018.006865 0.0003685 + 986.802245 0.0013904 + 357.400813 0.0033024 + 139.600318 0.0080267 + 57.630131 0.0019914 + 24.600056 0.0002428 + 10.120023 -0.0139170 + 4.283010 0.1352361 + 1.805004 -0.2026511 + 0.615801 0.8001792 + 0.278201 0.6410683 + 0.105500 -1.4429942 +S 15 1.0 + 312400.710576 0.0000027 + 46800.106450 0.0000207 + 10650.024224 0.0001086 + 3018.006865 0.0004468 + 986.802245 0.0015296 + 357.400813 0.0041739 + 139.600318 0.0082038 + 57.630131 0.0060576 + 24.600056 -0.0086109 + 10.120023 0.0103096 + 4.283010 0.0606661 + 1.805004 -0.2105498 + 0.615801 1.2381363 + 0.278201 -0.4900169 + 0.105500 0.5041028 +P 9 1.0 + 504.901148 0.0023957 + 119.400272 0.0190257 + 37.960086 0.0872343 + 13.950032 0.2519577 + 5.457012 0.4359018 + 2.177005 0.3838385 + 0.801002 0.0238962 + 0.287701 -0.1873543 + 0.097140 -0.1258489 +P 9 1.0 + 504.901148 0.0008283 + 119.400272 0.0065165 + 37.960086 0.0297366 + 13.950032 0.0834519 + 5.457012 0.1429467 + 2.177005 0.1144653 + 0.801002 0.1733906 + 0.287701 0.4860139 + 0.097140 0.3423142 +P 9 1.0 + 504.901148 0.0000740 + 119.400272 -0.0002514 + 37.960086 0.0027509 + 13.950032 -0.0106650 + 5.457012 0.0238466 + 2.177005 -0.1264069 + 0.801002 0.5727102 + 0.287701 0.6054524 + 0.097140 -1.1150301 +P 9 1.0 + 504.901148 0.0003205 + 119.400272 0.0037276 + 37.960086 0.0121362 + 13.950032 0.0649094 + 5.457012 0.0581596 + 2.177005 0.2265725 + 0.801002 -1.5727970 + 0.287701 0.7706039 + 0.097140 -0.4144338 +D 2 1.0 + 0.216000 0.6477118 + 0.652001 0.4662301 +D 2 1.0 + 0.216000 0.8910084 + 0.652001 -1.2378365 +F 1 1.0 + 0.452001 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/SI_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/SI_ANO-VT-TZ_gaussian.txt index 366c1f6..40caed0 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/SI_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/SI_ANO-VT-TZ_gaussian.txt @@ -1,137 +1,135 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -SI 0 -S 15 1.00 - 254902.4094320 0.0000241 - 38190.3609890 0.0001878 - 8690.0821420 0.0009854 - 2462.0232720 0.0041123 - 804.8076070 0.0144623 - 291.3027540 0.0431936 - 113.6010740 0.1057348 - 46.7504420 0.1932152 - 19.8201870 0.2017326 - 7.7080730 -0.0597996 - 3.3400320 -0.4870196 - 1.4020130 -0.5449519 - 0.4387040 0.0389098 - 0.2070020 0.5468281 - 0.0794410 0.2840467 -S 15 1.00 - 254902.4094320 0.0000395 - 38190.3609890 0.0003070 - 8690.0821420 0.0016096 - 2462.0232720 0.0067047 - 804.8076070 0.0234228 - 291.3027540 0.0688649 - 113.6010740 0.1621079 - 46.7504420 0.2701898 - 19.8201870 0.2359653 - 7.7080730 -0.0065272 - 3.3400320 -0.2321408 - 1.4020130 -0.1088302 - 0.4387040 -0.0809747 - 0.2070020 -0.4133321 - 0.0794410 -0.2248643 -S 15 1.00 - 254902.4094320 0.0000459 - 38190.3609890 0.0003565 - 8690.0821420 0.0018686 - 2462.0232720 0.0077655 - 804.8076070 0.0269815 - 291.3027540 0.0780807 - 113.6010740 0.1770399 - 46.7504420 0.2654784 - 19.8201870 0.1790389 - 7.7080730 0.0813365 - 3.3400320 0.2252719 - 1.4020130 0.1721822 - 0.4387040 0.0379085 - 0.2070020 0.1373065 - 0.0794410 0.0771714 -S 15 1.00 - 254902.4094320 0.0000030 - 38190.3609890 0.0000223 - 8690.0821420 0.0001202 - 2462.0232720 0.0004771 - 804.8076070 0.0017030 - 291.3027540 0.0043196 - 113.6010740 0.0091691 - 46.7504420 0.0037095 - 19.8201870 -0.0050339 - 7.7080730 0.0053181 - 3.3400320 0.1174543 - 1.4020130 -0.2213426 - 0.4387040 1.1307079 - 0.2070020 0.3909146 - 0.0794410 -1.1327124 -S 15 1.00 - 254902.4094320 0.0000020 - 38190.3609890 0.0000160 - 8690.0821420 0.0000790 - 2462.0232720 0.0003513 - 804.8076070 0.0010786 - 291.3027540 0.0033687 - 113.6010740 0.0050576 - 46.7504420 0.0066185 - 19.8201870 -0.0128561 - 7.7080730 0.0309964 - 3.3400320 -0.0215194 - 1.4020130 -0.0960103 - 0.4387040 1.0151452 - 0.2070020 -0.6085737 - 0.0794410 0.8201315 -P 9 1.00 - 481.5045510 0.0019603 - 113.9010770 0.0156935 - 36.2303420 0.0729137 - 13.3401260 0.2180918 - 5.2520500 0.3988764 - 2.1200200 0.4064615 - 0.8561080 0.1218293 - 0.2528020 -0.0805362 - 0.0788910 -0.0714433 -P 9 1.00 - 481.5045510 0.0003920 - 113.9010770 0.0030169 - 36.2303420 0.0143728 - 13.3401260 0.0396633 - 5.2520500 0.0769301 - 2.1200200 0.0525011 - 0.8561080 0.1106912 - 0.2528020 0.5294476 - 0.0788910 0.4565482 -P 9 1.00 - 481.5045510 0.0000782 - 113.9010770 -0.0003216 - 36.2303420 0.0032647 - 13.3401260 -0.0104920 - 5.2520500 0.0322830 - 2.1200200 -0.1336925 - 0.8561080 0.3023544 - 0.2528020 0.9563747 - 0.0788910 -1.1716454 -P 9 1.00 - 481.5045510 0.0000282 - 113.9010770 0.0042300 - 36.2303420 -0.0006877 - 13.3401260 0.0829324 - 5.2520500 -0.0684837 - 2.1200200 0.5582435 - 0.8561080 -1.6019662 - 0.2528020 0.4090548 - 0.0788910 -0.1458371 -D 2 1.00 - 0.1590020 0.6494649 - 0.4810050 0.4647363 -D 2 1.00 - 0.1590020 0.8853019 - 0.4810050 -1.2372017 -F 1 1.00 - 0.3360030 1.0000000 +SI 0 +S 15 1.0 + 254902.409432 0.0000241 + 38190.360989 0.0001878 + 8690.082142 0.0009854 + 2462.023272 0.0041123 + 804.807607 0.0144623 + 291.302754 0.0431936 + 113.601074 0.1057348 + 46.750442 0.1932152 + 19.820187 0.2017326 + 7.708073 -0.0597996 + 3.340032 -0.4870196 + 1.402013 -0.5449519 + 0.438704 0.0389098 + 0.207002 0.5468281 + 0.079441 0.2840467 +S 15 1.0 + 254902.409432 0.0000395 + 38190.360989 0.0003070 + 8690.082142 0.0016096 + 2462.023272 0.0067047 + 804.807607 0.0234228 + 291.302754 0.0688649 + 113.601074 0.1621079 + 46.750442 0.2701898 + 19.820187 0.2359653 + 7.708073 -0.0065272 + 3.340032 -0.2321408 + 1.402013 -0.1088302 + 0.438704 -0.0809747 + 0.207002 -0.4133321 + 0.079441 -0.2248643 +S 15 1.0 + 254902.409432 0.0000459 + 38190.360989 0.0003565 + 8690.082142 0.0018686 + 2462.023272 0.0077655 + 804.807607 0.0269815 + 291.302754 0.0780807 + 113.601074 0.1770399 + 46.750442 0.2654784 + 19.820187 0.1790389 + 7.708073 0.0813365 + 3.340032 0.2252719 + 1.402013 0.1721822 + 0.438704 0.0379085 + 0.207002 0.1373065 + 0.079441 0.0771714 +S 15 1.0 + 254902.409432 0.0000030 + 38190.360989 0.0000223 + 8690.082142 0.0001202 + 2462.023272 0.0004771 + 804.807607 0.0017030 + 291.302754 0.0043196 + 113.601074 0.0091691 + 46.750442 0.0037095 + 19.820187 -0.0050339 + 7.708073 0.0053181 + 3.340032 0.1174543 + 1.402013 -0.2213426 + 0.438704 1.1307079 + 0.207002 0.3909146 + 0.079441 -1.1327124 +S 15 1.0 + 254902.409432 0.0000020 + 38190.360989 0.0000160 + 8690.082142 0.0000790 + 2462.023272 0.0003513 + 804.807607 0.0010786 + 291.302754 0.0033687 + 113.601074 0.0050576 + 46.750442 0.0066185 + 19.820187 -0.0128561 + 7.708073 0.0309964 + 3.340032 -0.0215194 + 1.402013 -0.0960103 + 0.438704 1.0151452 + 0.207002 -0.6085737 + 0.079441 0.8201315 +P 9 1.0 + 481.504551 0.0019603 + 113.901077 0.0156935 + 36.230342 0.0729137 + 13.340126 0.2180918 + 5.252050 0.3988764 + 2.120020 0.4064615 + 0.856108 0.1218293 + 0.252802 -0.0805362 + 0.078891 -0.0714433 +P 9 1.0 + 481.504551 0.0003920 + 113.901077 0.0030169 + 36.230342 0.0143728 + 13.340126 0.0396633 + 5.252050 0.0769301 + 2.120020 0.0525011 + 0.856108 0.1106912 + 0.252802 0.5294476 + 0.078891 0.4565482 +P 9 1.0 + 481.504551 0.0000782 + 113.901077 -0.0003216 + 36.230342 0.0032647 + 13.340126 -0.0104920 + 5.252050 0.0322830 + 2.120020 -0.1336925 + 0.856108 0.3023544 + 0.252802 0.9563747 + 0.078891 -1.1716454 +P 9 1.0 + 481.504551 0.0000282 + 113.901077 0.0042300 + 36.230342 -0.0006877 + 13.340126 0.0829324 + 5.252050 -0.0684837 + 2.120020 0.5582435 + 0.856108 -1.6019662 + 0.252802 0.4090548 + 0.078891 -0.1458371 +D 2 1.0 + 0.159002 0.6494649 + 0.481005 0.4647363 +D 2 1.0 + 0.159002 0.8853019 + 0.481005 -1.2372017 +F 1 1.0 + 0.336003 1.0000000 **** diff --git a/ANO-VT-XZ/ANO-VT-TZ/gaussian/S_ANO-VT-TZ_gaussian.txt b/ANO-VT-XZ/ANO-VT-TZ/gaussian/S_ANO-VT-TZ_gaussian.txt index 2399a48..210db4b 100644 --- a/ANO-VT-XZ/ANO-VT-TZ/gaussian/S_ANO-VT-TZ_gaussian.txt +++ b/ANO-VT-XZ/ANO-VT-TZ/gaussian/S_ANO-VT-TZ_gaussian.txt @@ -1,137 +1,135 @@ -!ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets +! ANO-VT-TZ - Atomic Natural Orbital - Virial Theorem - Triple Zeta basis sets ! ! Please cite: ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 144, 104106 (2016); https://doi.org/10.1063/1.4943275 ! Daniel Claudino, Ricardo Gargano, and Rodney J. Bartlett The Journal of Chemical Physics 145, 019901 (2016); https://doi.org/10.1063/1.4954989 -! -**** -S 0 -S 15 1.00 - 374099.8420430 0.0000202 - 56049.9763340 0.0001568 - 12759.9946120 0.0008244 - 3614.9984740 0.0034378 - 1182.9995010 0.0121562 - 428.7998190 0.0365926 - 167.7999290 0.0920977 - 69.4699710 0.1761518 - 29.8399870 0.2127862 - 12.7199950 0.0039846 - 5.2439980 -0.4697524 - 2.2189990 -0.6293216 - 0.7767000 0.0280025 - 0.3490000 0.5772239 - 0.1322000 0.2994714 -S 15 1.00 - 374099.8420430 0.0000346 - 56049.9763340 0.0002690 - 12759.9946120 0.0014112 - 3614.9984740 0.0058819 - 1182.9995010 0.0206211 - 428.7998190 0.0612348 - 167.7999290 0.1476613 - 69.4699710 0.2593366 - 29.8399870 0.2579855 - 12.7199950 0.0398329 - 5.2439980 -0.2191854 - 2.2189990 -0.1320823 - 0.7767000 -0.0916527 - 0.3490000 -0.4062887 - 0.1322000 -0.2198816 -S 15 1.00 - 374099.8420430 0.0000400 - 56049.9763340 0.0003101 - 12759.9946120 0.0016255 - 3614.9984740 0.0067675 - 1182.9995010 0.0235728 - 428.7998190 0.0691082 - 167.7999290 0.1605403 - 69.4699710 0.2579955 - 29.8399870 0.1995049 - 12.7199950 0.0754323 - 5.2439980 0.2074188 - 2.2189990 0.1846021 - 0.7767000 0.0473778 - 0.3490000 0.1429776 - 0.1322000 0.0799025 -S 15 1.00 - 374099.8420430 0.0000025 - 56049.9763340 0.0000185 - 12759.9946120 0.0001036 - 3614.9984740 0.0003886 - 1182.9995010 0.0015043 - 428.7998190 0.0034815 - 167.7999290 0.0090574 - 69.4699710 0.0021330 - 29.8399870 0.0030918 - 12.7199950 -0.0229692 - 5.2439980 0.1621540 - 2.2189990 -0.2392225 - 0.7767000 0.8949823 - 0.3490000 0.5436989 - 0.1322000 -1.3864324 -S 15 1.00 - 374099.8420430 0.0000024 - 56049.9763340 0.0000185 - 12759.9946120 0.0000971 - 3614.9984740 0.0003988 - 1182.9995010 0.0013692 - 428.7998190 0.0037481 - 167.7999290 0.0074944 - 69.4699710 0.0058862 - 29.8399870 -0.0074592 - 12.7199950 0.0039076 - 5.2439980 0.0533545 - 2.2189990 -0.2124683 - 0.7767000 1.2314145 - 0.3490000 -0.5676685 - 0.1322000 0.6151870 -P 9 1.00 - 574.3997570 0.0023785 - 135.7999430 0.0189375 - 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FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -B 0 -S 14 1.00 - 33713.2090900 0.0000969 - 5944.1469550 0.0006365 - 1398.4465480 0.0033100 - 408.4840030 0.0130585 - 139.7224310 0.0427378 - 53.4151770 0.1186584 - 22.0062560 0.2776099 - 9.5014400 0.5176670 - 4.2096900 0.6781401 - 1.8837970 0.4191816 - 0.8409510 0.0534040 - 0.3705840 -0.0088276 - 0.1595430 -0.0174374 - 0.0663110 -0.0066536 -S 14 1.00 - 33713.2090900 0.0000139 - 5944.1469550 0.0000911 - 1398.4465480 0.0004742 - 408.4840030 0.0018794 - 139.7224310 0.0062080 - 53.4151770 0.0176819 - 22.0062560 0.0434925 - 9.5014400 0.0907642 - 4.2096900 0.1565133 - 1.8837970 0.1792387 - 0.8409510 -0.0423788 - 0.3705840 -0.5007890 - 0.1595430 -0.7622621 - 0.0663110 -0.3150608 -S 14 1.00 - 33713.2090900 0.0000083 - 5944.1469550 0.0000551 - 1398.4465480 0.0002838 - 408.4840030 0.0011410 - 139.7224310 0.0037074 - 53.4151770 0.0108965 - 22.0062560 0.0262823 - 9.5014400 0.0581135 - 4.2096900 0.0942056 - 1.8837970 0.1469322 - 0.8409510 -0.1951643 - 0.3705840 -0.7628532 - 0.1595430 0.2901479 - 0.0663110 0.5109936 -S 14 1.00 - 33713.2090900 0.0000056 - 5944.1469550 0.0000378 - 1398.4465480 0.0001899 - 408.4840030 0.0007926 - 139.7224310 0.0024784 - 53.4151770 0.0079301 - 22.0062560 0.0186310 - 9.5014400 0.0460571 - 4.2096900 0.0640337 - 1.8837970 0.1236577 - 0.8409510 -0.5732022 - 0.3705840 0.1117650 - 0.1595430 0.6182322 - 0.0663110 -0.5047843 -S 14 1.00 - 33713.2090900 0.0000016 - 5944.1469550 0.0000075 - 1398.4465480 0.0000627 - 408.4840030 0.0001285 - 139.7224310 0.0010291 - 53.4151770 0.0011992 - 22.0062560 0.0119650 - 9.5014400 0.0022251 - 4.2096900 0.0506220 - 1.8837970 -0.0671861 - 0.8409510 -0.3807379 - 0.3705840 0.7660287 - 0.1595430 -0.4494901 - 0.0663110 0.2428375 -S 14 1.00 - 33713.2090900 0.0000043 - 5944.1469550 0.0000213 - 1398.4465480 0.0001622 - 408.4840030 0.0003753 - 139.7224310 0.0025205 - 53.4151770 0.0029735 - 22.0062560 0.0249987 - 9.5014400 0.0034647 - 4.2096900 0.1238873 - 1.8837970 -0.1554345 - 0.8409510 -0.2350930 - 0.3705840 0.6308921 - 0.1595430 -0.6662512 - 0.0663110 0.2503106 -P 8 1.00 - 55.5985150 0.0020086 - 12.5957260 0.0156263 - 3.9252440 0.0646204 - 1.4127370 0.2075692 - 0.5524420 0.4700048 - 0.2327110 0.6433904 - 0.1037760 0.5388558 - 0.0448880 0.1651352 -P 8 1.00 - 55.5985150 0.0017813 - 12.5957260 0.0137498 - 3.9252440 0.0506776 - 1.4127370 0.1544731 - 0.5524420 0.6015101 - 0.2327110 0.7335476 - 0.1037760 0.2341586 - 0.0448880 -0.1365318 -P 8 1.00 - 55.5985150 0.0007913 - 12.5957260 0.0062494 - 3.9252440 0.0222719 - 1.4127370 0.0758263 - 0.5524420 0.4156673 - 0.2327110 -0.0099973 - 0.1037760 -0.1827261 - 0.0448880 -0.8873819 -P 8 1.00 - 55.5985150 0.0008323 - 12.5957260 0.0102565 - 3.9252440 0.0239363 - 1.4127370 0.1772710 - 0.5524420 0.3098986 - 0.2327110 -0.2235486 - 0.1037760 -0.6317913 - 0.0448880 0.6501729 -P 8 1.00 - 55.5985150 0.0014366 - 12.5957260 0.0153413 - 3.9252440 0.0619005 - 1.4127370 0.3100402 - 0.5524420 -0.2031558 - 0.2327110 -0.4307291 - 0.1037760 0.7294553 - 0.0448880 -0.3753679 -D 6 1.00 - 3.6455150 0.0122038 - 1.7449540 0.0373810 - 0.8352350 0.2651468 - 0.3997920 0.6768987 - 0.1913630 0.6321608 - 0.0915980 0.2652015 -D 6 1.00 - 3.6455150 -0.0062663 - 1.7449540 -0.0248672 - 0.8352350 0.6625073 - 0.3997920 0.3301854 - 0.1913630 -0.5769520 - 0.0915980 -0.3442825 -D 6 1.00 - 3.6455150 -0.0030301 - 1.7449540 0.2398938 - 0.8352350 0.4638478 - 0.3997920 -0.7765023 - 0.1913630 0.0756739 - 0.0915980 0.3443902 -D 6 1.00 - 3.6455150 0.0142138 - 1.7449540 0.5379636 - 0.8352350 -0.6745695 - 0.3997920 0.1842859 - 0.1913630 0.3327475 - 0.0915980 -0.3326665 -F 4 1.00 - 1.7568920 0.0199075 - 0.8872750 0.3881118 - 0.4480970 0.6792141 - 0.2263000 0.6226084 -F 4 1.00 - 1.7568920 0.0451652 - 0.8872750 0.7283662 - 0.4480970 0.0065425 - 0.2263000 -0.6836666 -F 4 1.00 - 1.7568920 0.2752121 - 0.8872750 0.2219136 - 0.4480970 -0.7690895 - 0.2263000 0.5324603 -G 3 1.00 - 1.6104090 0.0740100 - 0.7332410 0.7652107 - 0.3338550 0.6395116 -G 3 1.00 - 1.6104090 0.3279602 - 0.7332410 0.5387527 - 0.3338550 -0.7760075 -H 3 1.00 - 1.7137600 0.0708755 - 0.8474740 0.7968586 - 0.4190860 0.5999942 +B 0 +S 14 1.0 + 33713.209090 0.0000969 + 5944.146955 0.0006365 + 1398.446548 0.0033100 + 408.484003 0.0130585 + 139.722431 0.0427378 + 53.415177 0.1186584 + 22.006256 0.2776099 + 9.501440 0.5176670 + 4.209690 0.6781401 + 1.883797 0.4191816 + 0.840951 0.0534040 + 0.370584 -0.0088276 + 0.159543 -0.0174374 + 0.066311 -0.0066536 +S 14 1.0 + 33713.209090 0.0000139 + 5944.146955 0.0000911 + 1398.446548 0.0004742 + 408.484003 0.0018794 + 139.722431 0.0062080 + 53.415177 0.0176819 + 22.006256 0.0434925 + 9.501440 0.0907642 + 4.209690 0.1565133 + 1.883797 0.1792387 + 0.840951 -0.0423788 + 0.370584 -0.5007890 + 0.159543 -0.7622621 + 0.066311 -0.3150608 +S 14 1.0 + 33713.209090 0.0000083 + 5944.146955 0.0000551 + 1398.446548 0.0002838 + 408.484003 0.0011410 + 139.722431 0.0037074 + 53.415177 0.0108965 + 22.006256 0.0262823 + 9.501440 0.0581135 + 4.209690 0.0942056 + 1.883797 0.1469322 + 0.840951 -0.1951643 + 0.370584 -0.7628532 + 0.159543 0.2901479 + 0.066311 0.5109936 +S 14 1.0 + 33713.209090 0.0000056 + 5944.146955 0.0000378 + 1398.446548 0.0001899 + 408.484003 0.0007926 + 139.722431 0.0024784 + 53.415177 0.0079301 + 22.006256 0.0186310 + 9.501440 0.0460571 + 4.209690 0.0640337 + 1.883797 0.1236577 + 0.840951 -0.5732022 + 0.370584 0.1117650 + 0.159543 0.6182322 + 0.066311 -0.5047843 +S 14 1.0 + 33713.209090 0.0000016 + 5944.146955 0.0000075 + 1398.446548 0.0000627 + 408.484003 0.0001285 + 139.722431 0.0010291 + 53.415177 0.0011992 + 22.006256 0.0119650 + 9.501440 0.0022251 + 4.209690 0.0506220 + 1.883797 -0.0671861 + 0.840951 -0.3807379 + 0.370584 0.7660287 + 0.159543 -0.4494901 + 0.066311 0.2428375 +S 14 1.0 + 33713.209090 0.0000043 + 5944.146955 0.0000213 + 1398.446548 0.0001622 + 408.484003 0.0003753 + 139.722431 0.0025205 + 53.415177 0.0029735 + 22.006256 0.0249987 + 9.501440 0.0034647 + 4.209690 0.1238873 + 1.883797 -0.1554345 + 0.840951 -0.2350930 + 0.370584 0.6308921 + 0.159543 -0.6662512 + 0.066311 0.2503106 +P 8 1.0 + 55.598515 0.0020086 + 12.595726 0.0156263 + 3.925244 0.0646204 + 1.412737 0.2075692 + 0.552442 0.4700048 + 0.232711 0.6433904 + 0.103776 0.5388558 + 0.044888 0.1651352 +P 8 1.0 + 55.598515 0.0017813 + 12.595726 0.0137498 + 3.925244 0.0506776 + 1.412737 0.1544731 + 0.552442 0.6015101 + 0.232711 0.7335476 + 0.103776 0.2341586 + 0.044888 -0.1365318 +P 8 1.0 + 55.598515 0.0007913 + 12.595726 0.0062494 + 3.925244 0.0222719 + 1.412737 0.0758263 + 0.552442 0.4156673 + 0.232711 -0.0099973 + 0.103776 -0.1827261 + 0.044888 -0.8873819 +P 8 1.0 + 55.598515 0.0008323 + 12.595726 0.0102565 + 3.925244 0.0239363 + 1.412737 0.1772710 + 0.552442 0.3098986 + 0.232711 -0.2235486 + 0.103776 -0.6317913 + 0.044888 0.6501729 +P 8 1.0 + 55.598515 0.0014366 + 12.595726 0.0153413 + 3.925244 0.0619005 + 1.412737 0.3100402 + 0.552442 -0.2031558 + 0.232711 -0.4307291 + 0.103776 0.7294553 + 0.044888 -0.3753679 +D 6 1.0 + 3.645515 0.0122038 + 1.744954 0.0373810 + 0.835235 0.2651468 + 0.399792 0.6768987 + 0.191363 0.6321608 + 0.091598 0.2652015 +D 6 1.0 + 3.645515 -0.0062663 + 1.744954 -0.0248672 + 0.835235 0.6625073 + 0.399792 0.3301854 + 0.191363 -0.5769520 + 0.091598 -0.3442825 +D 6 1.0 + 3.645515 -0.0030301 + 1.744954 0.2398938 + 0.835235 0.4638478 + 0.399792 -0.7765023 + 0.191363 0.0756739 + 0.091598 0.3443902 +D 6 1.0 + 3.645515 0.0142138 + 1.744954 0.5379636 + 0.835235 -0.6745695 + 0.399792 0.1842859 + 0.191363 0.3327475 + 0.091598 -0.3326665 +F 4 1.0 + 1.756892 0.0199075 + 0.887275 0.3881118 + 0.448097 0.6792141 + 0.226300 0.6226084 +F 4 1.0 + 1.756892 0.0451652 + 0.887275 0.7283662 + 0.448097 0.0065425 + 0.226300 -0.6836666 +F 4 1.0 + 1.756892 0.2752121 + 0.887275 0.2219136 + 0.448097 -0.7690895 + 0.226300 0.5324603 +G 3 1.0 + 1.610409 0.0740100 + 0.733241 0.7652107 + 0.333855 0.6395116 +G 3 1.0 + 1.610409 0.3279602 + 0.733241 0.5387527 + 0.333855 -0.7760075 +H 3 1.0 + 1.713760 0.0708755 + 0.847474 0.7968586 + 0.419086 0.5999942 **** diff --git a/FANO-NZ/FANO-5Z/gaussian/C_FANO-5Z_gaussian.txt b/FANO-NZ/FANO-5Z/gaussian/C_FANO-5Z_gaussian.txt index f8eb735..ac2c1f5 100644 --- a/FANO-NZ/FANO-5Z/gaussian/C_FANO-5Z_gaussian.txt +++ b/FANO-NZ/FANO-5Z/gaussian/C_FANO-5Z_gaussian.txt @@ -1,203 +1,201 @@ -! FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -C 0 -S 14 1.00 - 50386.7510900 0.0000934 - 8819.2373630 0.0006154 - 2086.7321560 0.0031621 - 612.8795870 0.0124403 - 209.4234020 0.0411252 - 79.3863770 0.1168228 - 32.2752830 0.2802431 - 13.7491780 0.5308248 - 6.0385850 0.6810579 - 2.7005220 0.3969034 - 1.2150470 0.0455190 - 0.5418380 -0.0125534 - 0.2344430 -0.0226724 - 0.0954250 -0.0083165 -S 14 1.00 - 50386.7510900 0.0000139 - 8819.2373630 0.0000915 - 2086.7321560 0.0004703 - 612.8795870 0.0018585 - 209.4234020 0.0062066 - 79.3863770 0.0181043 - 32.2752830 0.0459208 - 13.7491780 0.0984414 - 6.0385850 0.1698311 - 2.7005220 0.1770090 - 1.2150470 -0.0838538 - 0.5418380 -0.5308223 - 0.2344430 -0.7427827 - 0.0954250 -0.2951711 -S 14 1.00 - 50386.7510900 0.0000086 - 8819.2373630 0.0000568 - 2086.7321560 0.0002901 - 612.8795870 0.0011585 - 209.4234020 0.0038228 - 79.3863770 0.0114048 - 32.2752830 0.0285736 - 13.7491780 0.0638623 - 6.0385850 0.1078515 - 2.7005220 0.1442426 - 1.2150470 -0.2565399 - 0.5418380 -0.7290224 - 0.2344430 0.3065725 - 0.0954250 0.5208148 -S 14 1.00 - 50386.7510900 0.0000056 - 8819.2373630 0.0000375 - 2086.7321560 0.0001910 - 612.8795870 0.0007690 - 209.4234020 0.0025366 - 79.3863770 0.0077970 - 32.2752830 0.0202159 - 13.7491780 0.0468917 - 6.0385850 0.0828557 - 2.7005220 0.0908409 - 1.2150470 -0.6064234 - 0.5418380 0.1916865 - 0.2344430 0.5794554 - 0.0954250 -0.4918800 -S 14 1.00 - 50386.7510900 0.0000030 - 8819.2373630 0.0000141 - 2086.7321560 0.0001145 - 612.8795870 0.0002335 - 209.4234020 0.0018058 - 79.3863770 0.0018132 - 32.2752830 0.0187119 - 13.7491780 0.0021735 - 6.0385850 0.1134263 - 2.7005220 -0.1771451 - 1.2150470 -0.2431160 - 0.5418380 0.6903571 - 0.2344430 -0.5943428 - 0.0954250 0.2577808 -S 14 1.00 - 50386.7510900 0.0000069 - 8819.2373630 0.0000349 - 2086.7321560 0.0002572 - 612.8795870 0.0006072 - 209.4234020 0.0039096 - 79.3863770 0.0047464 - 32.2752830 0.0369240 - 13.7491780 0.0093001 - 6.0385850 0.2298326 - 2.7005220 -0.3263304 - 1.2150470 -0.0037104 - 0.5418380 0.3989895 - 0.2344430 -0.7957839 - 0.0954250 0.2161458 -P 8 1.00 - 83.1513210 0.0021274 - 19.5924490 0.0166142 - 6.0476250 0.0734270 - 2.1892240 0.2282381 - 0.8700640 0.4839788 - 0.3648050 0.6479795 - 0.1562410 0.5172421 - 0.0654550 0.1434680 -P 8 1.00 - 83.1513210 0.0018118 - 19.5924490 0.0138614 - 6.0476250 0.0555838 - 2.1892240 0.1654087 - 0.8700640 0.6371340 - 0.3648050 0.6241665 - 0.1562410 0.1099289 - 0.0654550 -0.4021779 -P 8 1.00 - 83.1513210 0.0009433 - 19.5924490 0.0080271 - 6.0476250 0.0332357 - 2.1892240 0.1298832 - 0.8700640 0.3887214 - 0.3648050 -0.1875256 - 0.1562410 -0.5998300 - 0.0654550 -0.6602228 -P 8 1.00 - 83.1513210 0.0011754 - 19.5924490 0.0127233 - 6.0476250 0.0435256 - 2.1892240 0.2318902 - 0.8700640 0.2680426 - 0.3648050 -0.2856108 - 0.1562410 -0.5382131 - 0.0654550 0.7078669 -P 8 1.00 - 83.1513210 0.0014689 - 19.5924490 0.0149206 - 6.0476250 0.0699237 - 2.1892240 0.3041191 - 0.8700640 -0.2265282 - 0.3648050 -0.3986376 - 0.1562410 0.7280844 - 0.0654550 -0.4025712 -D 6 1.00 - 5.2360130 0.0170162 - 2.5791440 0.0514396 - 1.2704290 0.2818154 - 0.6257850 0.6665221 - 0.3082480 0.6067801 - 0.1518360 0.3243620 -D 6 1.00 - 5.2360130 0.0131308 - 2.5791440 0.0619977 - 1.2704290 0.6803413 - 0.6257850 0.2815682 - 0.3082480 -0.5274367 - 0.1518360 -0.4191055 -D 6 1.00 - 5.2360130 0.0034995 - 2.5791440 0.2947006 - 1.2704290 0.3915393 - 0.6257850 -0.7726300 - 0.3082480 0.0312748 - 0.1518360 0.4023692 -D 6 1.00 - 5.2360130 0.0468010 - 2.5791440 0.4907491 - 1.2704290 -0.6823580 - 0.6257850 0.1695145 - 0.3082480 0.3793566 - 0.1518360 -0.3445516 -F 5 1.00 - 4.8000000 0.0110905 - 2.4000000 0.0482436 - 1.2000000 0.4945979 - 0.6000000 0.7089697 - 0.3000000 0.5002843 -F 5 1.00 - 4.8000000 -0.0204378 - 2.4000000 0.2264658 - 1.2000000 0.7098712 - 0.6000000 -0.1819649 - 0.3000000 -0.6413011 -F 5 1.00 - 4.8000000 -0.0290747 - 2.4000000 0.5126146 - 1.2000000 -0.1044299 - 0.6000000 -0.6347047 - 0.3000000 0.5680011 -G 4 1.00 - 2.9555240 0.0174571 - 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FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -F 0 -S 14 1.00 - 121062.9455000 0.0000921 - 19158.1818200 0.0006883 - 4354.8273930 0.0036045 - 1271.9945510 0.0140176 - 439.6281120 0.0451112 - 169.5883900 0.1248795 - 70.2021160 0.2935847 - 30.4131360 0.5464534 - 13.5736060 0.6745756 - 6.1708230 0.3736873 - 2.8241810 0.0420379 - 1.2790870 -0.0150644 - 0.5577800 -0.0243646 - 0.2244360 -0.0086441 -S 14 1.00 - 121062.9455000 0.0000148 - 19158.1818200 0.0001105 - 4354.8273930 0.0005792 - 1271.9945510 0.0022640 - 439.6281120 0.0073734 - 169.5883900 0.0210451 - 70.2021160 0.0527382 - 30.4131360 0.1130121 - 13.5736060 0.1893789 - 6.1708230 0.1697355 - 2.8241810 -0.1370043 - 1.2790870 -0.5650205 - 0.5577800 -0.7156708 - 0.2244360 -0.2628052 -S 14 1.00 - 121062.9455000 0.0000089 - 19158.1818200 0.0000670 - 4354.8273930 0.0003495 - 1271.9945510 0.0013758 - 439.6281120 0.0044466 - 169.5883900 0.0128938 - 70.2021160 0.0320670 - 30.4131360 0.0710594 - 13.5736060 0.1218620 - 6.1708230 0.1347683 - 2.8241810 -0.3297330 - 1.2790870 -0.6910919 - 0.5577800 0.3843896 - 0.2244360 0.4760611 -S 14 1.00 - 121062.9455000 0.0000055 - 19158.1818200 0.0000412 - 4354.8273930 0.0002166 - 1271.9945510 0.0008467 - 439.6281120 0.0027901 - 169.5883900 0.0080918 - 70.2021160 0.0213527 - 30.4131360 0.0474612 - 13.5736060 0.0986591 - 6.1708230 0.0603676 - 2.8241810 -0.6838183 - 1.2790870 0.4014076 - 0.5577800 0.4133813 - 0.2244360 -0.4292086 -S 14 1.00 - 121062.9455000 0.0000035 - 19158.1818200 0.0000187 - 4354.8273930 0.0001532 - 1271.9945510 0.0002965 - 439.6281120 0.0023845 - 169.5883900 0.0017132 - 70.2021160 0.0230761 - 30.4131360 0.0000840 - 13.5736060 0.1671988 - 6.1708230 -0.3154962 - 2.8241810 -0.0841218 - 1.2790870 0.6150290 - 0.5577800 -0.6409483 - 0.2244360 0.2753427 -S 14 1.00 - 121062.9455000 0.0000021 - 19158.1818200 0.0000147 - 4354.8273930 0.0000852 - 1271.9945510 0.0002924 - 439.6281120 0.0012003 - 169.5883900 0.0029541 - 70.2021160 0.0118761 - 30.4131360 0.0164431 - 13.5736060 0.0964871 - 6.1708230 -0.4106078 - 2.8241810 0.6265843 - 1.2790870 -0.5663356 - 0.5577800 0.3133214 - 0.2244360 -0.1007750 -P 10 1.00 - 354.5944870 0.0008764 - 94.0585850 0.0061813 - 32.2929880 0.0274322 - 13.3804240 0.0802137 - 6.2322060 0.1847667 - 3.0524980 0.3439764 - 1.4850400 0.5135391 - 0.6880770 0.5983117 - 0.2971260 0.4515944 - 0.1200610 0.1211566 -P 10 1.00 - 354.5944870 0.0007646 - 94.0585850 0.0054083 - 32.2929880 0.0243714 - 13.3804240 0.0710079 - 6.2322060 0.1787299 - 3.0524980 0.4091166 - 1.4850400 0.4547729 - 0.6880770 -0.2073505 - 0.2971260 -0.6699464 - 0.1200610 -0.3104392 -P 10 1.00 - 354.5944870 0.0006986 - 94.0585850 0.0051621 - 32.2929880 0.0246353 - 13.3804240 0.0769198 - 6.2322060 0.2260825 - 3.0524980 0.4071483 - 1.4850400 -0.4005649 - 0.6880770 -0.6134015 - 0.2971260 0.1589883 - 0.1200610 0.4632228 -P 10 1.00 - 354.5944870 0.0007699 - 94.0585850 0.0047686 - 32.2929880 0.0285558 - 13.3804240 0.0708621 - 6.2322060 0.3080027 - 3.0524980 0.0816343 - 1.4850400 -0.4694022 - 0.6880770 0.2443834 - 0.2971260 0.6257784 - 0.1200610 -0.4700529 -P 10 1.00 - 354.5944870 0.0004976 - 94.0585850 0.0033914 - 32.2929880 0.0213870 - 13.3804240 0.0748922 - 6.2322060 0.2747893 - 3.0524980 -0.3660997 - 1.4850400 -0.4830475 - 0.6880770 0.6252667 - 0.2971260 -0.3969591 - 0.1200610 -0.0501394 -D 7 1.00 - 15.9373320 0.0171498 - 8.1649290 0.0313011 - 4.1830130 0.1939332 - 2.1430190 0.5010858 - 1.0979000 0.7080913 - 0.5624700 0.4188931 - 0.2881620 0.1821107 -D 7 1.00 - 15.9373320 0.0199395 - 8.1649290 0.0553829 - 4.1830130 0.4055435 - 2.1430190 0.6296390 - 1.0979000 -0.1992590 - 0.5624700 -0.5229877 - 0.2881620 -0.3498630 -D 7 1.00 - 15.9373320 0.0222081 - 8.1649290 0.1047391 - 4.1830130 0.6052508 - 2.1430190 -0.3316672 - 1.0979000 -0.5689714 - 0.5624700 0.2442905 - 0.2881620 0.3588852 -D 7 1.00 - 15.9373320 0.0065959 - 8.1649290 0.2783642 - 4.1830130 0.0803024 - 2.1430190 -0.6996716 - 1.0979000 0.5940956 - 0.5624700 0.0466023 - 0.2881620 -0.2671324 -F 6 1.00 - 15.5002220 0.0039473 - 7.8798490 0.0299023 - 4.0058790 0.2237411 - 2.0364690 0.6923604 - 1.0352800 0.6017837 - 0.5263050 0.3279080 -F 6 1.00 - 15.5002220 0.0144103 - 7.8798490 0.0678401 - 4.0058790 0.6060118 - 2.0364690 0.3786984 - 1.0352800 -0.4397694 - 0.5263050 -0.5395648 -F 6 1.00 - 15.5002220 -0.0013635 - 7.8798490 0.2205923 - 4.0058790 0.4959888 - 2.0364690 -0.6538795 - 1.0352800 -0.1597839 - 0.5263050 0.5022380 -G 5 1.00 - 10.3167310 0.0148234 - 5.2917960 0.1352926 - 2.7143380 0.6339900 - 1.3922750 0.6768477 - 0.7141440 0.3484394 -G 5 1.00 - 10.3167310 0.0150274 - 5.2917960 0.4560306 - 2.7143380 0.5809966 - 1.3922750 -0.4469502 - 0.7141440 -0.5044688 -H 5 1.00 - 10.7932660 0.0112216 - 6.0230680 0.0990360 - 3.3611090 0.5990200 - 1.8756310 0.6689875 - 1.0466760 0.4285985 +F 0 +S 14 1.0 + 121062.945500 0.0000921 + 19158.181820 0.0006883 + 4354.827393 0.0036045 + 1271.994551 0.0140176 + 439.628112 0.0451112 + 169.588390 0.1248795 + 70.202116 0.2935847 + 30.413136 0.5464534 + 13.573606 0.6745756 + 6.170823 0.3736873 + 2.824181 0.0420379 + 1.279087 -0.0150644 + 0.557780 -0.0243646 + 0.224436 -0.0086441 +S 14 1.0 + 121062.945500 0.0000148 + 19158.181820 0.0001105 + 4354.827393 0.0005792 + 1271.994551 0.0022640 + 439.628112 0.0073734 + 169.588390 0.0210451 + 70.202116 0.0527382 + 30.413136 0.1130121 + 13.573606 0.1893789 + 6.170823 0.1697355 + 2.824181 -0.1370043 + 1.279087 -0.5650205 + 0.557780 -0.7156708 + 0.224436 -0.2628052 +S 14 1.0 + 121062.945500 0.0000089 + 19158.181820 0.0000670 + 4354.827393 0.0003495 + 1271.994551 0.0013758 + 439.628112 0.0044466 + 169.588390 0.0128938 + 70.202116 0.0320670 + 30.413136 0.0710594 + 13.573606 0.1218620 + 6.170823 0.1347683 + 2.824181 -0.3297330 + 1.279087 -0.6910919 + 0.557780 0.3843896 + 0.224436 0.4760611 +S 14 1.0 + 121062.945500 0.0000055 + 19158.181820 0.0000412 + 4354.827393 0.0002166 + 1271.994551 0.0008467 + 439.628112 0.0027901 + 169.588390 0.0080918 + 70.202116 0.0213527 + 30.413136 0.0474612 + 13.573606 0.0986591 + 6.170823 0.0603676 + 2.824181 -0.6838183 + 1.279087 0.4014076 + 0.557780 0.4133813 + 0.224436 -0.4292086 +S 14 1.0 + 121062.945500 0.0000035 + 19158.181820 0.0000187 + 4354.827393 0.0001532 + 1271.994551 0.0002965 + 439.628112 0.0023845 + 169.588390 0.0017132 + 70.202116 0.0230761 + 30.413136 0.0000840 + 13.573606 0.1671988 + 6.170823 -0.3154962 + 2.824181 -0.0841218 + 1.279087 0.6150290 + 0.557780 -0.6409483 + 0.224436 0.2753427 +S 14 1.0 + 121062.945500 0.0000021 + 19158.181820 0.0000147 + 4354.827393 0.0000852 + 1271.994551 0.0002924 + 439.628112 0.0012003 + 169.588390 0.0029541 + 70.202116 0.0118761 + 30.413136 0.0164431 + 13.573606 0.0964871 + 6.170823 -0.4106078 + 2.824181 0.6265843 + 1.279087 -0.5663356 + 0.557780 0.3133214 + 0.224436 -0.1007750 +P 10 1.0 + 354.594487 0.0008764 + 94.058585 0.0061813 + 32.292988 0.0274322 + 13.380424 0.0802137 + 6.232206 0.1847667 + 3.052498 0.3439764 + 1.485040 0.5135391 + 0.688077 0.5983117 + 0.297126 0.4515944 + 0.120061 0.1211566 +P 10 1.0 + 354.594487 0.0007646 + 94.058585 0.0054083 + 32.292988 0.0243714 + 13.380424 0.0710079 + 6.232206 0.1787299 + 3.052498 0.4091166 + 1.485040 0.4547729 + 0.688077 -0.2073505 + 0.297126 -0.6699464 + 0.120061 -0.3104392 +P 10 1.0 + 354.594487 0.0006986 + 94.058585 0.0051621 + 32.292988 0.0246353 + 13.380424 0.0769198 + 6.232206 0.2260825 + 3.052498 0.4071483 + 1.485040 -0.4005649 + 0.688077 -0.6134015 + 0.297126 0.1589883 + 0.120061 0.4632228 +P 10 1.0 + 354.594487 0.0007699 + 94.058585 0.0047686 + 32.292988 0.0285558 + 13.380424 0.0708621 + 6.232206 0.3080027 + 3.052498 0.0816343 + 1.485040 -0.4694022 + 0.688077 0.2443834 + 0.297126 0.6257784 + 0.120061 -0.4700529 +P 10 1.0 + 354.594487 0.0004976 + 94.058585 0.0033914 + 32.292988 0.0213870 + 13.380424 0.0748922 + 6.232206 0.2747893 + 3.052498 -0.3660997 + 1.485040 -0.4830475 + 0.688077 0.6252667 + 0.297126 -0.3969591 + 0.120061 -0.0501394 +D 7 1.0 + 15.937332 0.0171498 + 8.164929 0.0313011 + 4.183013 0.1939332 + 2.143019 0.5010858 + 1.097900 0.7080913 + 0.562470 0.4188931 + 0.288162 0.1821107 +D 7 1.0 + 15.937332 0.0199395 + 8.164929 0.0553829 + 4.183013 0.4055435 + 2.143019 0.6296390 + 1.097900 -0.1992590 + 0.562470 -0.5229877 + 0.288162 -0.3498630 +D 7 1.0 + 15.937332 0.0222081 + 8.164929 0.1047391 + 4.183013 0.6052508 + 2.143019 -0.3316672 + 1.097900 -0.5689714 + 0.562470 0.2442905 + 0.288162 0.3588852 +D 7 1.0 + 15.937332 0.0065959 + 8.164929 0.2783642 + 4.183013 0.0803024 + 2.143019 -0.6996716 + 1.097900 0.5940956 + 0.562470 0.0466023 + 0.288162 -0.2671324 +F 6 1.0 + 15.500222 0.0039473 + 7.879849 0.0299023 + 4.005879 0.2237411 + 2.036469 0.6923604 + 1.035280 0.6017837 + 0.526305 0.3279080 +F 6 1.0 + 15.500222 0.0144103 + 7.879849 0.0678401 + 4.005879 0.6060118 + 2.036469 0.3786984 + 1.035280 -0.4397694 + 0.526305 -0.5395648 +F 6 1.0 + 15.500222 -0.0013635 + 7.879849 0.2205923 + 4.005879 0.4959888 + 2.036469 -0.6538795 + 1.035280 -0.1597839 + 0.526305 0.5022380 +G 5 1.0 + 10.316731 0.0148234 + 5.291796 0.1352926 + 2.714338 0.6339900 + 1.392275 0.6768477 + 0.714144 0.3484394 +G 5 1.0 + 10.316731 0.0150274 + 5.291796 0.4560306 + 2.714338 0.5809966 + 1.392275 -0.4469502 + 0.714144 -0.5044688 +H 5 1.0 + 10.793266 0.0112216 + 6.023068 0.0990360 + 3.361109 0.5990200 + 1.875631 0.6689875 + 1.046676 0.4285985 **** diff --git a/FANO-NZ/FANO-5Z/gaussian/HE_FANO-5Z_gaussian.txt b/FANO-NZ/FANO-5Z/gaussian/HE_FANO-5Z_gaussian.txt index a73f361..15bbae8 100644 --- a/FANO-NZ/FANO-5Z/gaussian/HE_FANO-5Z_gaussian.txt +++ b/FANO-NZ/FANO-5Z/gaussian/HE_FANO-5Z_gaussian.txt @@ -1,123 +1,121 @@ -! FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -HE 0 -S 10 1.00 - 4830.0398640 0.0001051 - 729.2429710 0.0008274 - 162.9278880 0.0043958 - 46.5002370 0.0177745 - 15.3811580 0.0604393 - 5.5578720 0.1727267 - 2.1235890 0.3838561 - 0.8430400 0.6199012 - 0.3428500 0.6227484 - 0.1396870 0.2161898 -S 10 1.00 - 4830.0398640 0.0000824 - 729.2429710 0.0006520 - 162.9278880 0.0034762 - 46.5002370 0.0146714 - 15.3811580 0.0561758 - 5.5578720 0.2230841 - 2.1235890 0.5782693 - 0.8430400 0.2023253 - 0.3428500 -0.6774590 - 0.1396870 -0.3355122 -S 10 1.00 - 4830.0398640 0.0000596 - 729.2429710 0.0005441 - 162.9278880 0.0024209 - 46.5002370 0.0144866 - 15.3811580 0.0623797 - 5.5578720 0.3977541 - 2.1235890 0.0802949 - 0.8430400 -0.8235630 - 0.3428500 0.2584255 - 0.1396870 0.2935940 -S 10 1.00 - 4830.0398640 0.0000589 - 729.2429710 0.0002074 - 162.9278880 0.0032522 - 46.5002370 0.0053563 - 15.3811580 0.1341775 - 5.5578720 0.2763735 - 2.1235890 -0.7578268 - 0.8430400 0.4856701 - 0.3428500 0.1521856 - 0.1396870 -0.2687700 -S 10 1.00 - 4830.0398640 0.0000620 - 729.2429710 -0.0000786 - 162.9278880 0.0042227 - 46.5002370 -0.0019854 - 15.3811580 0.2244187 - 5.5578720 -0.2705803 - 2.1235890 -0.0807134 - 0.8430400 0.5393208 - 0.3428500 -0.6777018 - 0.1396870 0.3460339 -P 6 1.00 - 24.3183740 0.0056512 - 10.3354900 0.0220451 - 4.3926600 0.1359837 - 1.8669130 0.5465516 - 0.7934520 0.7619289 - 0.3372230 0.3189612 -P 6 1.00 - 24.3183740 0.0148219 - 10.3354900 0.0588850 - 4.3926600 0.4676164 - 1.8669130 0.5678715 - 0.7934520 -0.5053722 - 0.3372230 -0.4469548 -P 6 1.00 - 24.3183740 0.0184429 - 10.3354900 0.1847055 - 4.3926600 0.5239311 - 1.8669130 -0.6974934 - 0.7934520 -0.1063496 - 0.3372230 0.4395824 -P 6 1.00 - 24.3183740 0.0222718 - 10.3354900 0.4018845 - 4.3926600 -0.3536294 - 1.8669130 -0.2577398 - 0.7934520 0.6715268 - 0.3372230 -0.4422228 -D 5 1.00 - 16.1408820 0.0080042 - 7.0022480 0.0540712 - 3.0377200 0.4435463 - 1.3178260 0.8011998 - 0.5717000 0.3979420 -D 5 1.00 - 16.1408820 0.0171921 - 7.0022480 0.2636389 - 3.0377200 0.7255774 - 1.3178260 -0.2931458 - 0.5717000 -0.5637392 -D 5 1.00 - 16.1408820 0.0505532 - 7.0022480 0.5513359 - 3.0377200 -0.2445760 - 1.3178260 -0.5373863 - 0.5717000 0.5872577 -F 4 1.00 - 12.7393200 0.0057181 - 5.1110290 0.2433377 - 2.0505500 0.8556312 - 0.8226830 0.4567815 -F 4 1.00 - 12.7393200 0.0494365 - 5.1110290 0.6977833 - 2.0505500 0.0872400 - 0.8226830 -0.7092557 -G 3 1.00 - 9.6375220 0.0385431 - 3.7558540 0.6250740 - 1.4637000 0.7796133 +HE 0 +S 10 1.0 + 4830.039864 0.0001051 + 729.242971 0.0008274 + 162.927888 0.0043958 + 46.500237 0.0177745 + 15.381158 0.0604393 + 5.557872 0.1727267 + 2.123589 0.3838561 + 0.843040 0.6199012 + 0.342850 0.6227484 + 0.139687 0.2161898 +S 10 1.0 + 4830.039864 0.0000824 + 729.242971 0.0006520 + 162.927888 0.0034762 + 46.500237 0.0146714 + 15.381158 0.0561758 + 5.557872 0.2230841 + 2.123589 0.5782693 + 0.843040 0.2023253 + 0.342850 -0.6774590 + 0.139687 -0.3355122 +S 10 1.0 + 4830.039864 0.0000596 + 729.242971 0.0005441 + 162.927888 0.0024209 + 46.500237 0.0144866 + 15.381158 0.0623797 + 5.557872 0.3977541 + 2.123589 0.0802949 + 0.843040 -0.8235630 + 0.342850 0.2584255 + 0.139687 0.2935940 +S 10 1.0 + 4830.039864 0.0000589 + 729.242971 0.0002074 + 162.927888 0.0032522 + 46.500237 0.0053563 + 15.381158 0.1341775 + 5.557872 0.2763735 + 2.123589 -0.7578268 + 0.843040 0.4856701 + 0.342850 0.1521856 + 0.139687 -0.2687700 +S 10 1.0 + 4830.039864 0.0000620 + 729.242971 -0.0000786 + 162.927888 0.0042227 + 46.500237 -0.0019854 + 15.381158 0.2244187 + 5.557872 -0.2705803 + 2.123589 -0.0807134 + 0.843040 0.5393208 + 0.342850 -0.6777018 + 0.139687 0.3460339 +P 6 1.0 + 24.318374 0.0056512 + 10.335490 0.0220451 + 4.392660 0.1359837 + 1.866913 0.5465516 + 0.793452 0.7619289 + 0.337223 0.3189612 +P 6 1.0 + 24.318374 0.0148219 + 10.335490 0.0588850 + 4.392660 0.4676164 + 1.866913 0.5678715 + 0.793452 -0.5053722 + 0.337223 -0.4469548 +P 6 1.0 + 24.318374 0.0184429 + 10.335490 0.1847055 + 4.392660 0.5239311 + 1.866913 -0.6974934 + 0.793452 -0.1063496 + 0.337223 0.4395824 +P 6 1.0 + 24.318374 0.0222718 + 10.335490 0.4018845 + 4.392660 -0.3536294 + 1.866913 -0.2577398 + 0.793452 0.6715268 + 0.337223 -0.4422228 +D 5 1.0 + 16.140882 0.0080042 + 7.002248 0.0540712 + 3.037720 0.4435463 + 1.317826 0.8011998 + 0.571700 0.3979420 +D 5 1.0 + 16.140882 0.0171921 + 7.002248 0.2636389 + 3.037720 0.7255774 + 1.317826 -0.2931458 + 0.571700 -0.5637392 +D 5 1.0 + 16.140882 0.0505532 + 7.002248 0.5513359 + 3.037720 -0.2445760 + 1.317826 -0.5373863 + 0.571700 0.5872577 +F 4 1.0 + 12.739320 0.0057181 + 5.111029 0.2433377 + 2.050550 0.8556312 + 0.822683 0.4567815 +F 4 1.0 + 12.739320 0.0494365 + 5.111029 0.6977833 + 2.050550 0.0872400 + 0.822683 -0.7092557 +G 3 1.0 + 9.637522 0.0385431 + 3.755854 0.6250740 + 1.463700 0.7796133 **** diff --git a/FANO-NZ/FANO-5Z/gaussian/H_FANO-5Z_gaussian.txt b/FANO-NZ/FANO-5Z/gaussian/H_FANO-5Z_gaussian.txt index 783ea96..cbee8d1 100644 --- a/FANO-NZ/FANO-5Z/gaussian/H_FANO-5Z_gaussian.txt +++ b/FANO-NZ/FANO-5Z/gaussian/H_FANO-5Z_gaussian.txt @@ -1,108 +1,106 @@ -! FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -H 0 -S 9 1.00 - 837.3565790 0.0000942 - 123.4588050 0.0007550 - 27.6800140 0.0039564 - 7.8443510 0.0161511 - 2.5635170 0.0524165 - 0.9330970 0.1187161 - 0.3731530 0.2019413 - 0.1593170 0.1760460 - 0.0670560 0.0363439 -S 9 1.00 - 837.3565790 0.0001050 - 123.4588050 0.0008261 - 27.6800140 0.0045649 - 7.8443510 0.0192329 - 2.5635170 0.0888390 - 0.9330970 0.3472684 - 0.3731530 0.0661802 - 0.1593170 -0.4252670 - 0.0670560 -0.1033785 -S 9 1.00 - 837.3565790 0.0000941 - 123.4588050 0.0006984 - 27.6800140 0.0044199 - 7.8443510 0.0217301 - 2.5635170 0.1832408 - 0.9330970 -0.1772017 - 0.3731530 -0.6766767 - 0.1593170 0.4743323 - 0.0670560 0.1655691 -S 9 1.00 - 837.3565790 -0.0000518 - 123.4588050 0.0000389 - 27.6800140 -0.0038174 - 7.8443510 0.0105325 - 2.5635170 -0.3119156 - 0.9330970 1.2816372 - 0.3731530 -1.2109460 - 0.1593170 0.2471218 - 0.0670560 0.2423234 -S 9 1.00 - 837.3565790 0.0000078 - 123.4588050 -0.0002103 - 27.6800140 0.0009415 - 7.8443510 -0.0242336 - 2.5635170 -0.0610713 - 0.9330970 1.1164797 - 0.3731530 -0.1846096 - 0.1593170 -0.2048759 - 0.0670560 -0.0094183 -P 5 1.00 - 5.3318730 0.0074645 - 2.4367010 0.0156054 - 1.1135890 0.1322438 - 0.5089170 0.2287702 - 0.2325790 0.1881628 -P 5 1.00 - 5.3318730 0.0149812 - 2.4367010 0.1100637 - 1.1135890 0.3659117 - 0.5089170 -0.0510704 - 0.2325790 -0.4114908 -P 5 1.00 - 5.3318730 0.0159255 - 2.4367010 0.3714126 - 1.1135890 -0.3364789 - 0.5089170 -0.5567565 - 0.2325790 0.6165746 -P 5 1.00 - 5.3318730 0.1637444 - 2.4367010 0.7608636 - 1.1135890 -0.5491847 - 0.5089170 -0.4113110 - 0.2325790 0.2775380 -D 4 1.00 - 4.5489960 0.0011829 - 2.0571590 0.0311443 - 0.9302940 0.1131471 - 0.4207000 0.1353299 -D 4 1.00 - 4.5489960 0.0191003 - 2.0571590 0.2694641 - 0.9302940 0.2251466 - 0.4207000 -0.5116127 -D 4 1.00 - 4.5489960 0.0501292 - 2.0571590 0.3993087 - 0.9302940 0.2281097 - 0.4207000 -0.1250076 -F 3 1.00 - 3.3328790 0.0043026 - 1.4603800 0.0410083 - 0.6399000 0.0703727 -F 3 1.00 - 3.3328790 0.0287733 - 1.4603800 0.0804879 - 0.6399000 -0.1160726 -G 2 1.00 - 3.1447840 0.0051647 - 1.1461000 0.0345248 +H 0 +S 9 1.0 + 837.356579 0.0000942 + 123.458805 0.0007550 + 27.680014 0.0039564 + 7.844351 0.0161511 + 2.563517 0.0524165 + 0.933097 0.1187161 + 0.373153 0.2019413 + 0.159317 0.1760460 + 0.067056 0.0363439 +S 9 1.0 + 837.356579 0.0001050 + 123.458805 0.0008261 + 27.680014 0.0045649 + 7.844351 0.0192329 + 2.563517 0.0888390 + 0.933097 0.3472684 + 0.373153 0.0661802 + 0.159317 -0.4252670 + 0.067056 -0.1033785 +S 9 1.0 + 837.356579 0.0000941 + 123.458805 0.0006984 + 27.680014 0.0044199 + 7.844351 0.0217301 + 2.563517 0.1832408 + 0.933097 -0.1772017 + 0.373153 -0.6766767 + 0.159317 0.4743323 + 0.067056 0.1655691 +S 9 1.0 + 837.356579 -0.0000518 + 123.458805 0.0000389 + 27.680014 -0.0038174 + 7.844351 0.0105325 + 2.563517 -0.3119156 + 0.933097 1.2816372 + 0.373153 -1.2109460 + 0.159317 0.2471218 + 0.067056 0.2423234 +S 9 1.0 + 837.356579 0.0000078 + 123.458805 -0.0002103 + 27.680014 0.0009415 + 7.844351 -0.0242336 + 2.563517 -0.0610713 + 0.933097 1.1164797 + 0.373153 -0.1846096 + 0.159317 -0.2048759 + 0.067056 -0.0094183 +P 5 1.0 + 5.331873 0.0074645 + 2.436701 0.0156054 + 1.113589 0.1322438 + 0.508917 0.2287702 + 0.232579 0.1881628 +P 5 1.0 + 5.331873 0.0149812 + 2.436701 0.1100637 + 1.113589 0.3659117 + 0.508917 -0.0510704 + 0.232579 -0.4114908 +P 5 1.0 + 5.331873 0.0159255 + 2.436701 0.3714126 + 1.113589 -0.3364789 + 0.508917 -0.5567565 + 0.232579 0.6165746 +P 5 1.0 + 5.331873 0.1637444 + 2.436701 0.7608636 + 1.113589 -0.5491847 + 0.508917 -0.4113110 + 0.232579 0.2775380 +D 4 1.0 + 4.548996 0.0011829 + 2.057159 0.0311443 + 0.930294 0.1131471 + 0.420700 0.1353299 +D 4 1.0 + 4.548996 0.0191003 + 2.057159 0.2694641 + 0.930294 0.2251466 + 0.420700 -0.5116127 +D 4 1.0 + 4.548996 0.0501292 + 2.057159 0.3993087 + 0.930294 0.2281097 + 0.420700 -0.1250076 +F 3 1.0 + 3.332879 0.0043026 + 1.460380 0.0410083 + 0.639900 0.0703727 +F 3 1.0 + 3.332879 0.0287733 + 1.460380 0.0804879 + 0.639900 -0.1160726 +G 2 1.0 + 3.144784 0.0051647 + 1.146100 0.0345248 **** diff --git a/FANO-NZ/FANO-5Z/gaussian/NE_FANO-5Z_gaussian.txt b/FANO-NZ/FANO-5Z/gaussian/NE_FANO-5Z_gaussian.txt index 782f4b7..ec831ca 100644 --- a/FANO-NZ/FANO-5Z/gaussian/NE_FANO-5Z_gaussian.txt +++ b/FANO-NZ/FANO-5Z/gaussian/NE_FANO-5Z_gaussian.txt @@ -1,232 +1,230 @@ -! FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -NE 0 -S 15 1.00 - 312544.6873000 0.0000106 - 50787.7069200 0.0000778 - 11399.4429700 0.0004237 - 3219.2939940 0.0017529 - 1067.0663660 0.0060636 - 395.0140650 0.0181540 - 157.9071280 0.0468455 - 66.7089680 0.0974566 - 29.3859170 0.1384550 - 13.3753880 0.0740060 - 6.2357970 -0.0030151 - 2.9415450 0.2580262 - 1.3766260 0.6259235 - 0.6196670 0.6779816 - 0.2561770 0.2127571 -S 15 1.00 - 312544.6873000 0.0000295 - 50787.7069200 0.0002163 - 11399.4429700 0.0011790 - 3219.2939940 0.0048850 - 1067.0663660 0.0169807 - 395.0140650 0.0514340 - 157.9071280 0.1366386 - 66.7089680 0.3041176 - 29.3859170 0.5197335 - 13.3753880 0.5553849 - 6.2357970 0.2401261 - 2.9415450 -0.1121701 - 1.3766260 -0.3201745 - 0.6196670 -0.3500175 - 0.2561770 -0.1097327 -S 15 1.00 - 312544.6873000 0.0000036 - 50787.7069200 0.0000266 - 11399.4429700 0.0001453 - 3219.2939940 0.0006037 - 1067.0663660 0.0021116 - 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0.0044945 + 9.036481 0.0372098 + 4.689137 0.2714300 + 2.433249 0.7209350 + 1.262642 0.5758230 + 0.655200 0.2712961 +F 6 1.0 + 17.414290 0.0222880 + 9.036481 0.1156093 + 4.689137 0.6546730 + 2.433249 0.2631713 + 1.262642 -0.4486526 + 0.655200 -0.5357170 +F 6 1.0 + 17.414290 0.0038700 + 9.036481 0.3043059 + 4.689137 0.4051708 + 2.433249 -0.7097812 + 1.262642 -0.0674630 + 0.655200 0.4846432 +G 6 1.0 + 18.084644 0.0042829 + 9.693173 0.0395233 + 5.195436 0.2723164 + 2.784697 0.7171238 + 1.492568 0.5704396 + 0.800000 0.2908531 +G 6 1.0 + 18.084644 0.0103695 + 9.693173 0.1009835 + 5.195436 0.6839985 + 2.784697 0.2560349 + 1.492568 -0.5134491 + 0.800000 -0.4389272 +H 5 1.0 + 17.215262 0.0054722 + 8.947641 0.0546759 + 4.650541 0.5203059 + 2.417121 0.7522007 + 1.256300 0.4005701 **** diff --git a/FANO-NZ/FANO-5Z/gaussian/N_FANO-5Z_gaussian.txt b/FANO-NZ/FANO-5Z/gaussian/N_FANO-5Z_gaussian.txt index c5a3906..db19442 100644 --- a/FANO-NZ/FANO-5Z/gaussian/N_FANO-5Z_gaussian.txt +++ b/FANO-NZ/FANO-5Z/gaussian/N_FANO-5Z_gaussian.txt @@ -1,209 +1,207 @@ -! FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -N 0 -S 14 1.00 - 73027.0995300 0.0000861 - 13006.9357000 0.0005565 - 3085.0052020 0.0028746 - 902.4964980 0.0114056 - 306.8769050 0.0380392 - 115.9661650 0.1089295 - 47.1153690 0.2648738 - 20.0894380 0.5127249 - 8.8297390 0.6836002 - 3.9426890 0.4263029 - 1.7639150 0.0562035 - 0.7781490 -0.0178354 - 0.3315040 -0.0292326 - 0.1325480 -0.0113544 -S 14 1.00 - 73027.0995300 0.0000127 - 13006.9357000 0.0000824 - 3085.0052020 0.0004259 - 902.4964980 0.0016970 - 306.8769050 0.0057192 - 115.9661650 0.0168171 - 47.1153690 0.0432958 - 20.0894380 0.0949091 - 8.8297390 0.1687003 - 3.9426890 0.1808815 - 1.7639150 -0.0795995 - 0.7781490 -0.5388887 - 0.3315040 -0.7343445 - 0.1325480 -0.3026917 -S 14 1.00 - 73027.0995300 0.0000081 - 13006.9357000 0.0000530 - 3085.0052020 0.0002717 - 902.4964980 0.0010962 - 306.8769050 0.0036387 - 115.9661650 0.0109600 - 47.1153690 0.0276608 - 20.0894380 0.0633387 - 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FANO-5Z - Frozen Atomic Natural Orbital- Pentuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Quintuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -O 0 -S 14 1.00 - 104579.4181000 0.0000774 - 18684.8305100 0.0005020 - 4378.1467270 0.0026527 - 1261.9243590 0.0107314 - 424.7376670 0.0361369 - 160.1031240 0.1034337 - 65.3713900 0.2512464 - 28.1512460 0.4901427 - 12.5101940 0.6786310 - 5.6307800 0.4655847 - 2.5226990 0.0785387 - 1.1051140 -0.0153977 - 0.4639490 -0.0261916 - 0.1822140 -0.0103902 -S 14 1.00 - 104579.4181000 0.0000119 - 18684.8305100 0.0000770 - 4378.1467270 0.0004068 - 1261.9243590 0.0016539 - 424.7376670 0.0056181 - 160.1031240 0.0165218 - 65.3713900 0.0422938 - 28.1512460 0.0930722 - 12.5101940 0.1669202 - 5.6307800 0.1896226 - 2.5226990 -0.0556710 - 1.1051140 -0.5241530 - 0.4639490 -0.7471932 - 0.1822140 -0.2988124 -S 14 1.00 - 104579.4181000 0.0000073 - 18684.8305100 0.0000475 - 4378.1467270 0.0002495 - 1261.9243590 0.0010244 - 424.7376670 0.0034386 - 160.1031240 0.0103203 - 65.3713900 0.0260125 - 28.1512460 0.0596369 - 12.5101940 0.1052923 - 5.6307800 0.1502915 - 2.5226990 -0.1937410 - 1.1051140 -0.7498003 - 0.4639490 0.2575908 - 0.1822140 0.5439524 -S 14 1.00 - 104579.4181000 0.0000046 - 18684.8305100 0.0000311 - 4378.1467270 0.0001544 - 1261.9243590 0.0006825 - 424.7376670 0.0020915 - 160.1031240 0.0072151 - 65.3713900 0.0160328 - 28.1512460 0.0465468 - 12.5101940 0.0680624 - 5.6307800 0.1416816 - 2.5226990 -0.6023334 - 1.1051140 0.1277469 - 0.4639490 0.6061177 - 0.1822140 -0.4757203 -S 14 1.00 - 104579.4181000 0.0000026 - 18684.8305100 0.0000125 - 4378.1467270 0.0001002 - 1261.9243590 0.0002277 - 424.7376670 0.0016158 - 160.1031240 0.0017076 - 65.3713900 0.0161788 - 28.1512460 0.0044672 - 12.5101940 0.1094300 - 5.6307800 -0.1139373 - 2.5226990 -0.3164040 - 1.1051140 0.6887075 - 0.4639490 -0.5871567 - 0.1822140 0.2357404 -S 14 1.00 - 104579.4181000 0.0000100 - 18684.8305100 0.0000511 - 4378.1467270 0.0003696 - 1261.9243590 0.0009740 - 424.7376670 0.0057417 - 160.1031240 0.0076838 - 65.3713900 0.0525986 - 28.1512460 0.0230366 - 12.5101940 0.3383647 - 5.6307800 -0.4246107 - 2.5226990 0.4242132 - 1.1051140 -0.4078175 - 0.4639490 -0.5909619 - 0.1822140 -0.0794781 -P 9 1.00 - 210.1733900 0.0013664 - 53.0845510 0.0100475 - 17.7582670 0.0433518 - 7.1069530 0.1273811 - 3.1274870 0.2914642 - 1.4158030 0.4960115 - 0.6280210 0.6205979 - 0.2647890 0.4950932 - 0.1048590 0.1433668 -P 9 1.00 - 210.1733900 0.0011643 - 53.0845510 0.0086250 - 17.7582670 0.0372816 - 7.1069530 0.1084991 - 3.1274870 0.3113215 - 1.4158030 0.5715529 - 0.6280210 0.0092096 - 0.2647890 -0.6151437 - 0.1048590 -0.4297464 -P 9 1.00 - 210.1733900 0.0009035 - 53.0845510 0.0063566 - 17.7582670 0.0345472 - 7.1069530 0.1009258 - 3.1274870 0.3370795 - 1.4158030 -0.1005031 - 0.6280210 -0.6275719 - 0.2647890 -0.3186162 - 0.1048590 0.6078594 -P 9 1.00 - 210.1733900 0.0010008 - 53.0845510 0.0077702 - 17.7582670 0.0343727 - 7.1069530 0.1025338 - 3.1274870 0.3754460 - 1.4158030 0.0127381 - 0.6280210 -0.4404186 - 0.2647890 0.7937560 - 0.1048590 -0.1520031 -P 9 1.00 - 210.1733900 0.0008758 - 53.0845510 0.0101604 - 17.7582670 0.0385154 - 7.1069530 0.2270705 - 3.1274870 0.1529786 - 1.4158030 -0.7855644 - 0.6280210 0.4259347 - 0.2647890 0.1408501 - 0.1048590 -0.3241582 -D 6 1.00 - 14.6114160 0.0095546 - 6.7001590 0.0343920 - 3.0724010 0.2074507 - 1.4088690 0.6425146 - 0.6460460 0.6576428 - 0.2962490 0.3322214 -D 6 1.00 - 14.6114160 0.0149003 - 6.7001590 0.0338968 - 3.0724010 0.4918436 - 1.4088690 0.5113913 - 0.6460460 -0.4416114 - 0.2962490 -0.5478843 -D 6 1.00 - 14.6114160 0.0071704 - 6.7001590 0.1173258 - 3.0724010 0.5635218 - 1.4088690 -0.5478466 - 0.6460460 -0.2953485 - 0.2962490 0.5303394 -D 6 1.00 - 14.6114160 -0.0123384 - 6.7001590 0.3084937 - 3.0724010 -0.0783163 - 1.4088690 -0.4739643 - 0.6460460 0.7099024 - 0.2962490 -0.4122407 -F 6 1.00 - 13.2302360 0.0031483 - 6.6129240 0.0234287 - 3.3053660 0.1871717 - 1.6521350 0.6672754 - 0.8257930 0.6303149 - 0.4127600 0.3490768 -F 6 1.00 - 13.2302360 0.0101452 - 6.6129240 0.0295571 - 3.3053660 0.5518280 - 1.6521350 0.4697407 - 0.8257930 -0.4434682 - 0.4127600 -0.5264873 -F 6 1.00 - 13.2302360 -0.0040723 - 6.6129240 0.1516745 - 3.3053660 0.5578776 - 1.6521350 -0.6064325 - 0.8257930 -0.2123727 - 0.4127600 0.5028800 -G 5 1.00 - 7.5019400 0.0150541 - 3.9197170 0.1476180 - 2.0480280 0.6602245 - 1.0700820 0.6583858 - 0.5591110 0.3295665 -G 5 1.00 - 7.5019400 0.0136240 - 3.9197170 0.5004001 - 2.0480280 0.5389971 - 1.0700820 -0.4827815 - 0.5591110 -0.4752035 -H 4 1.00 - 8.2616640 -0.0029627 - 4.0150930 0.2419490 - 1.9512990 0.8010017 - 0.9483130 0.5475840 +O 0 +S 14 1.0 + 104579.418100 0.0000774 + 18684.830510 0.0005020 + 4378.146727 0.0026527 + 1261.924359 0.0107314 + 424.737667 0.0361369 + 160.103124 0.1034337 + 65.371390 0.2512464 + 28.151246 0.4901427 + 12.510194 0.6786310 + 5.630780 0.4655847 + 2.522699 0.0785387 + 1.105114 -0.0153977 + 0.463949 -0.0261916 + 0.182214 -0.0103902 +S 14 1.0 + 104579.418100 0.0000119 + 18684.830510 0.0000770 + 4378.146727 0.0004068 + 1261.924359 0.0016539 + 424.737667 0.0056181 + 160.103124 0.0165218 + 65.371390 0.0422938 + 28.151246 0.0930722 + 12.510194 0.1669202 + 5.630780 0.1896226 + 2.522699 -0.0556710 + 1.105114 -0.5241530 + 0.463949 -0.7471932 + 0.182214 -0.2988124 +S 14 1.0 + 104579.418100 0.0000073 + 18684.830510 0.0000475 + 4378.146727 0.0002495 + 1261.924359 0.0010244 + 424.737667 0.0034386 + 160.103124 0.0103203 + 65.371390 0.0260125 + 28.151246 0.0596369 + 12.510194 0.1052923 + 5.630780 0.1502915 + 2.522699 -0.1937410 + 1.105114 -0.7498003 + 0.463949 0.2575908 + 0.182214 0.5439524 +S 14 1.0 + 104579.418100 0.0000046 + 18684.830510 0.0000311 + 4378.146727 0.0001544 + 1261.924359 0.0006825 + 424.737667 0.0020915 + 160.103124 0.0072151 + 65.371390 0.0160328 + 28.151246 0.0465468 + 12.510194 0.0680624 + 5.630780 0.1416816 + 2.522699 -0.6023334 + 1.105114 0.1277469 + 0.463949 0.6061177 + 0.182214 -0.4757203 +S 14 1.0 + 104579.418100 0.0000026 + 18684.830510 0.0000125 + 4378.146727 0.0001002 + 1261.924359 0.0002277 + 424.737667 0.0016158 + 160.103124 0.0017076 + 65.371390 0.0161788 + 28.151246 0.0044672 + 12.510194 0.1094300 + 5.630780 -0.1139373 + 2.522699 -0.3164040 + 1.105114 0.6887075 + 0.463949 -0.5871567 + 0.182214 0.2357404 +S 14 1.0 + 104579.418100 0.0000100 + 18684.830510 0.0000511 + 4378.146727 0.0003696 + 1261.924359 0.0009740 + 424.737667 0.0057417 + 160.103124 0.0076838 + 65.371390 0.0525986 + 28.151246 0.0230366 + 12.510194 0.3383647 + 5.630780 -0.4246107 + 2.522699 0.4242132 + 1.105114 -0.4078175 + 0.463949 -0.5909619 + 0.182214 -0.0794781 +P 9 1.0 + 210.173390 0.0013664 + 53.084551 0.0100475 + 17.758267 0.0433518 + 7.106953 0.1273811 + 3.127487 0.2914642 + 1.415803 0.4960115 + 0.628021 0.6205979 + 0.264789 0.4950932 + 0.104859 0.1433668 +P 9 1.0 + 210.173390 0.0011643 + 53.084551 0.0086250 + 17.758267 0.0372816 + 7.106953 0.1084991 + 3.127487 0.3113215 + 1.415803 0.5715529 + 0.628021 0.0092096 + 0.264789 -0.6151437 + 0.104859 -0.4297464 +P 9 1.0 + 210.173390 0.0009035 + 53.084551 0.0063566 + 17.758267 0.0345472 + 7.106953 0.1009258 + 3.127487 0.3370795 + 1.415803 -0.1005031 + 0.628021 -0.6275719 + 0.264789 -0.3186162 + 0.104859 0.6078594 +P 9 1.0 + 210.173390 0.0010008 + 53.084551 0.0077702 + 17.758267 0.0343727 + 7.106953 0.1025338 + 3.127487 0.3754460 + 1.415803 0.0127381 + 0.628021 -0.4404186 + 0.264789 0.7937560 + 0.104859 -0.1520031 +P 9 1.0 + 210.173390 0.0008758 + 53.084551 0.0101604 + 17.758267 0.0385154 + 7.106953 0.2270705 + 3.127487 0.1529786 + 1.415803 -0.7855644 + 0.628021 0.4259347 + 0.264789 0.1408501 + 0.104859 -0.3241582 +D 6 1.0 + 14.611416 0.0095546 + 6.700159 0.0343920 + 3.072401 0.2074507 + 1.408869 0.6425146 + 0.646046 0.6576428 + 0.296249 0.3322214 +D 6 1.0 + 14.611416 0.0149003 + 6.700159 0.0338968 + 3.072401 0.4918436 + 1.408869 0.5113913 + 0.646046 -0.4416114 + 0.296249 -0.5478843 +D 6 1.0 + 14.611416 0.0071704 + 6.700159 0.1173258 + 3.072401 0.5635218 + 1.408869 -0.5478466 + 0.646046 -0.2953485 + 0.296249 0.5303394 +D 6 1.0 + 14.611416 -0.0123384 + 6.700159 0.3084937 + 3.072401 -0.0783163 + 1.408869 -0.4739643 + 0.646046 0.7099024 + 0.296249 -0.4122407 +F 6 1.0 + 13.230236 0.0031483 + 6.612924 0.0234287 + 3.305366 0.1871717 + 1.652135 0.6672754 + 0.825793 0.6303149 + 0.412760 0.3490768 +F 6 1.0 + 13.230236 0.0101452 + 6.612924 0.0295571 + 3.305366 0.5518280 + 1.652135 0.4697407 + 0.825793 -0.4434682 + 0.412760 -0.5264873 +F 6 1.0 + 13.230236 -0.0040723 + 6.612924 0.1516745 + 3.305366 0.5578776 + 1.652135 -0.6064325 + 0.825793 -0.2123727 + 0.412760 0.5028800 +G 5 1.0 + 7.501940 0.0150541 + 3.919717 0.1476180 + 2.048028 0.6602245 + 1.070082 0.6583858 + 0.559111 0.3295665 +G 5 1.0 + 7.501940 0.0136240 + 3.919717 0.5004001 + 2.048028 0.5389971 + 1.070082 -0.4827815 + 0.559111 -0.4752035 +H 4 1.0 + 8.261664 -0.0029627 + 4.015093 0.2419490 + 1.951299 0.8010017 + 0.948313 0.5475840 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/B_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/B_FANO-6Z_gaussian.txt index 35daf98..6092297 100644 --- a/FANO-NZ/FANO-6Z/gaussian/B_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/B_FANO-6Z_gaussian.txt @@ -1,245 +1,243 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -B 0 -S 14 1.00 - 33713.2090900 0.0000969 - 5944.1469550 0.0006365 - 1398.4465480 0.0033100 - 408.4840030 0.0130585 - 139.7224310 0.0427378 - 53.4151770 0.1186584 - 22.0062560 0.2776099 - 9.5014400 0.5176670 - 4.2096900 0.6781401 - 1.8837970 0.4191816 - 0.8409510 0.0534040 - 0.3705840 -0.0088276 - 0.1595430 -0.0174374 - 0.0663110 -0.0066536 -S 14 1.00 - 33713.2090900 0.0000139 - 5944.1469550 0.0000911 - 1398.4465480 0.0004742 - 408.4840030 0.0018794 - 139.7224310 0.0062080 - 53.4151770 0.0176819 - 22.0062560 0.0434925 - 9.5014400 0.0907642 - 4.2096900 0.1565133 - 1.8837970 0.1792387 - 0.8409510 -0.0423788 - 0.3705840 -0.5007890 - 0.1595430 -0.7622621 - 0.0663110 -0.3150608 -S 14 1.00 - 33713.2090900 0.0000083 - 5944.1469550 0.0000551 - 1398.4465480 0.0002838 - 408.4840030 0.0011410 - 139.7224310 0.0037074 - 53.4151770 0.0108965 - 22.0062560 0.0262823 - 9.5014400 0.0581135 - 4.2096900 0.0942056 - 1.8837970 0.1469322 - 0.8409510 -0.1951643 - 0.3705840 -0.7628532 - 0.1595430 0.2901479 - 0.0663110 0.5109936 -S 14 1.00 - 33713.2090900 0.0000056 - 5944.1469550 0.0000378 - 1398.4465480 0.0001899 - 408.4840030 0.0007926 - 139.7224310 0.0024784 - 53.4151770 0.0079301 - 22.0062560 0.0186310 - 9.5014400 0.0460571 - 4.2096900 0.0640337 - 1.8837970 0.1236577 - 0.8409510 -0.5732022 - 0.3705840 0.1117650 - 0.1595430 0.6182322 - 0.0663110 -0.5047843 -S 14 1.00 - 33713.2090900 0.0000016 - 5944.1469550 0.0000075 - 1398.4465480 0.0000627 - 408.4840030 0.0001285 - 139.7224310 0.0010291 - 53.4151770 0.0011992 - 22.0062560 0.0119650 - 9.5014400 0.0022251 - 4.2096900 0.0506220 - 1.8837970 -0.0671861 - 0.8409510 -0.3807379 - 0.3705840 0.7660287 - 0.1595430 -0.4494901 - 0.0663110 0.2428375 -S 14 1.00 - 33713.2090900 0.0000043 - 5944.1469550 0.0000213 - 1398.4465480 0.0001622 - 408.4840030 0.0003753 - 139.7224310 0.0025205 - 53.4151770 0.0029735 - 22.0062560 0.0249987 - 9.5014400 0.0034647 - 4.2096900 0.1238873 - 1.8837970 -0.1554345 - 0.8409510 -0.2350930 - 0.3705840 0.6308921 - 0.1595430 -0.6662512 - 0.0663110 0.2503106 -S 14 1.00 - 33713.2090900 0.0000036 - 5944.1469550 0.0000180 - 1398.4465480 0.0001335 - 408.4840030 0.0003316 - 139.7224310 0.0021763 - 53.4151770 0.0038363 - 22.0062560 0.0259920 - 9.5014400 0.0009385 - 4.2096900 0.1110181 - 1.8837970 -0.4356684 - 0.8409510 0.6275751 - 0.3705840 -0.5430684 - 0.1595430 0.3144772 - 0.0663110 -0.0974793 -P 8 1.00 - 55.5985150 0.0020086 - 12.5957260 0.0156263 - 3.9252440 0.0646204 - 1.4127370 0.2075692 - 0.5524420 0.4700048 - 0.2327110 0.6433904 - 0.1037760 0.5388558 - 0.0448880 0.1651352 -P 8 1.00 - 55.5985150 0.0017813 - 12.5957260 0.0137498 - 3.9252440 0.0506776 - 1.4127370 0.1544731 - 0.5524420 0.6015101 - 0.2327110 0.7335476 - 0.1037760 0.2341586 - 0.0448880 -0.1365318 -P 8 1.00 - 55.5985150 0.0007913 - 12.5957260 0.0062494 - 3.9252440 0.0222719 - 1.4127370 0.0758263 - 0.5524420 0.4156673 - 0.2327110 -0.0099973 - 0.1037760 -0.1827261 - 0.0448880 -0.8873819 -P 8 1.00 - 55.5985150 0.0008323 - 12.5957260 0.0102565 - 3.9252440 0.0239363 - 1.4127370 0.1772710 - 0.5524420 0.3098986 - 0.2327110 -0.2235486 - 0.1037760 -0.6317913 - 0.0448880 0.6501729 -P 8 1.00 - 55.5985150 0.0014366 - 12.5957260 0.0153413 - 3.9252440 0.0619005 - 1.4127370 0.3100402 - 0.5524420 -0.2031558 - 0.2327110 -0.4307291 - 0.1037760 0.7294553 - 0.0448880 -0.3753679 -P 8 1.00 - 55.5985150 0.0020265 - 12.5957260 0.0064796 - 3.9252440 0.1132876 - 1.4127370 0.0698727 - 0.5524420 -0.4388583 - 0.2327110 0.6676144 - 0.1037760 -0.5477944 - 0.0448880 0.2094117 -D 6 1.00 - 3.6455150 0.0122038 - 1.7449540 0.0373810 - 0.8352350 0.2651468 - 0.3997920 0.6768987 - 0.1913630 0.6321608 - 0.0915980 0.2652015 -D 6 1.00 - 3.6455150 -0.0062663 - 1.7449540 -0.0248672 - 0.8352350 0.6625073 - 0.3997920 0.3301854 - 0.1913630 -0.5769520 - 0.0915980 -0.3442825 -D 6 1.00 - 3.6455150 -0.0030301 - 1.7449540 0.2398938 - 0.8352350 0.4638478 - 0.3997920 -0.7765023 - 0.1913630 0.0756739 - 0.0915980 0.3443902 -D 6 1.00 - 3.6455150 0.0142138 - 1.7449540 0.5379636 - 0.8352350 -0.6745695 - 0.3997920 0.1842859 - 0.1913630 0.3327475 - 0.0915980 -0.3326665 -D 6 1.00 - 3.6455150 0.1696628 - 1.7449540 -0.0242504 - 0.8352350 -0.3458979 - 0.3997920 0.6222617 - 0.1913630 -0.6105236 - 0.0915980 0.3017158 -F 4 1.00 - 1.7568920 0.0199075 - 0.8872750 0.3881118 - 0.4480970 0.6792141 - 0.2263000 0.6226084 -F 4 1.00 - 1.7568920 0.0451652 - 0.8872750 0.7283662 - 0.4480970 0.0065425 - 0.2263000 -0.6836666 -F 4 1.00 - 1.7568920 0.2752121 - 0.8872750 0.2219136 - 0.4480970 -0.7690895 - 0.2263000 0.5324603 -F 4 1.00 - 1.7568920 0.3942100 - 0.8872750 -0.6672927 - 0.4480970 0.5779252 - 0.2263000 -0.2555807 -G 3 1.00 - 1.6104090 0.0740100 - 0.7332410 0.7652107 - 0.3338550 0.6395116 -G 3 1.00 - 1.6104090 0.3279602 - 0.7332410 0.5387527 - 0.3338550 -0.7760075 -G 3 1.00 - 1.6104090 0.5923092 - 0.7332410 -0.7063321 - 0.3338550 0.3876401 -H 3 1.00 - 1.7137600 0.0708755 - 0.8474740 0.7968586 - 0.4190860 0.5999942 -H 3 1.00 - 1.7137600 0.3948333 - 0.8474740 0.4853471 - 0.4190860 -0.7800929 -I 2 1.00 - 1.4214670 0.3396528 - 0.6768840 0.9405509 +B 0 +S 14 1.0 + 33713.209090 0.0000969 + 5944.146955 0.0006365 + 1398.446548 0.0033100 + 408.484003 0.0130585 + 139.722431 0.0427378 + 53.415177 0.1186584 + 22.006256 0.2776099 + 9.501440 0.5176670 + 4.209690 0.6781401 + 1.883797 0.4191816 + 0.840951 0.0534040 + 0.370584 -0.0088276 + 0.159543 -0.0174374 + 0.066311 -0.0066536 +S 14 1.0 + 33713.209090 0.0000139 + 5944.146955 0.0000911 + 1398.446548 0.0004742 + 408.484003 0.0018794 + 139.722431 0.0062080 + 53.415177 0.0176819 + 22.006256 0.0434925 + 9.501440 0.0907642 + 4.209690 0.1565133 + 1.883797 0.1792387 + 0.840951 -0.0423788 + 0.370584 -0.5007890 + 0.159543 -0.7622621 + 0.066311 -0.3150608 +S 14 1.0 + 33713.209090 0.0000083 + 5944.146955 0.0000551 + 1398.446548 0.0002838 + 408.484003 0.0011410 + 139.722431 0.0037074 + 53.415177 0.0108965 + 22.006256 0.0262823 + 9.501440 0.0581135 + 4.209690 0.0942056 + 1.883797 0.1469322 + 0.840951 -0.1951643 + 0.370584 -0.7628532 + 0.159543 0.2901479 + 0.066311 0.5109936 +S 14 1.0 + 33713.209090 0.0000056 + 5944.146955 0.0000378 + 1398.446548 0.0001899 + 408.484003 0.0007926 + 139.722431 0.0024784 + 53.415177 0.0079301 + 22.006256 0.0186310 + 9.501440 0.0460571 + 4.209690 0.0640337 + 1.883797 0.1236577 + 0.840951 -0.5732022 + 0.370584 0.1117650 + 0.159543 0.6182322 + 0.066311 -0.5047843 +S 14 1.0 + 33713.209090 0.0000016 + 5944.146955 0.0000075 + 1398.446548 0.0000627 + 408.484003 0.0001285 + 139.722431 0.0010291 + 53.415177 0.0011992 + 22.006256 0.0119650 + 9.501440 0.0022251 + 4.209690 0.0506220 + 1.883797 -0.0671861 + 0.840951 -0.3807379 + 0.370584 0.7660287 + 0.159543 -0.4494901 + 0.066311 0.2428375 +S 14 1.0 + 33713.209090 0.0000043 + 5944.146955 0.0000213 + 1398.446548 0.0001622 + 408.484003 0.0003753 + 139.722431 0.0025205 + 53.415177 0.0029735 + 22.006256 0.0249987 + 9.501440 0.0034647 + 4.209690 0.1238873 + 1.883797 -0.1554345 + 0.840951 -0.2350930 + 0.370584 0.6308921 + 0.159543 -0.6662512 + 0.066311 0.2503106 +S 14 1.0 + 33713.209090 0.0000036 + 5944.146955 0.0000180 + 1398.446548 0.0001335 + 408.484003 0.0003316 + 139.722431 0.0021763 + 53.415177 0.0038363 + 22.006256 0.0259920 + 9.501440 0.0009385 + 4.209690 0.1110181 + 1.883797 -0.4356684 + 0.840951 0.6275751 + 0.370584 -0.5430684 + 0.159543 0.3144772 + 0.066311 -0.0974793 +P 8 1.0 + 55.598515 0.0020086 + 12.595726 0.0156263 + 3.925244 0.0646204 + 1.412737 0.2075692 + 0.552442 0.4700048 + 0.232711 0.6433904 + 0.103776 0.5388558 + 0.044888 0.1651352 +P 8 1.0 + 55.598515 0.0017813 + 12.595726 0.0137498 + 3.925244 0.0506776 + 1.412737 0.1544731 + 0.552442 0.6015101 + 0.232711 0.7335476 + 0.103776 0.2341586 + 0.044888 -0.1365318 +P 8 1.0 + 55.598515 0.0007913 + 12.595726 0.0062494 + 3.925244 0.0222719 + 1.412737 0.0758263 + 0.552442 0.4156673 + 0.232711 -0.0099973 + 0.103776 -0.1827261 + 0.044888 -0.8873819 +P 8 1.0 + 55.598515 0.0008323 + 12.595726 0.0102565 + 3.925244 0.0239363 + 1.412737 0.1772710 + 0.552442 0.3098986 + 0.232711 -0.2235486 + 0.103776 -0.6317913 + 0.044888 0.6501729 +P 8 1.0 + 55.598515 0.0014366 + 12.595726 0.0153413 + 3.925244 0.0619005 + 1.412737 0.3100402 + 0.552442 -0.2031558 + 0.232711 -0.4307291 + 0.103776 0.7294553 + 0.044888 -0.3753679 +P 8 1.0 + 55.598515 0.0020265 + 12.595726 0.0064796 + 3.925244 0.1132876 + 1.412737 0.0698727 + 0.552442 -0.4388583 + 0.232711 0.6676144 + 0.103776 -0.5477944 + 0.044888 0.2094117 +D 6 1.0 + 3.645515 0.0122038 + 1.744954 0.0373810 + 0.835235 0.2651468 + 0.399792 0.6768987 + 0.191363 0.6321608 + 0.091598 0.2652015 +D 6 1.0 + 3.645515 -0.0062663 + 1.744954 -0.0248672 + 0.835235 0.6625073 + 0.399792 0.3301854 + 0.191363 -0.5769520 + 0.091598 -0.3442825 +D 6 1.0 + 3.645515 -0.0030301 + 1.744954 0.2398938 + 0.835235 0.4638478 + 0.399792 -0.7765023 + 0.191363 0.0756739 + 0.091598 0.3443902 +D 6 1.0 + 3.645515 0.0142138 + 1.744954 0.5379636 + 0.835235 -0.6745695 + 0.399792 0.1842859 + 0.191363 0.3327475 + 0.091598 -0.3326665 +D 6 1.0 + 3.645515 0.1696628 + 1.744954 -0.0242504 + 0.835235 -0.3458979 + 0.399792 0.6222617 + 0.191363 -0.6105236 + 0.091598 0.3017158 +F 4 1.0 + 1.756892 0.0199075 + 0.887275 0.3881118 + 0.448097 0.6792141 + 0.226300 0.6226084 +F 4 1.0 + 1.756892 0.0451652 + 0.887275 0.7283662 + 0.448097 0.0065425 + 0.226300 -0.6836666 +F 4 1.0 + 1.756892 0.2752121 + 0.887275 0.2219136 + 0.448097 -0.7690895 + 0.226300 0.5324603 +F 4 1.0 + 1.756892 0.3942100 + 0.887275 -0.6672927 + 0.448097 0.5779252 + 0.226300 -0.2555807 +G 3 1.0 + 1.610409 0.0740100 + 0.733241 0.7652107 + 0.333855 0.6395116 +G 3 1.0 + 1.610409 0.3279602 + 0.733241 0.5387527 + 0.333855 -0.7760075 +G 3 1.0 + 1.610409 0.5923092 + 0.733241 -0.7063321 + 0.333855 0.3876401 +H 3 1.0 + 1.713760 0.0708755 + 0.847474 0.7968586 + 0.419086 0.5999942 +H 3 1.0 + 1.713760 0.3948333 + 0.847474 0.4853471 + 0.419086 -0.7800929 +I 2 1.0 + 1.421467 0.3396528 + 0.676884 0.9405509 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/C_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/C_FANO-6Z_gaussian.txt index dd1a3e5..aa89d85 100644 --- a/FANO-NZ/FANO-6Z/gaussian/C_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/C_FANO-6Z_gaussian.txt @@ -1,253 +1,251 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -C 0 -S 14 1.00 - 50386.7510900 0.0000934 - 8819.2373630 0.0006154 - 2086.7321560 0.0031621 - 612.8795870 0.0124403 - 209.4234020 0.0411252 - 79.3863770 0.1168228 - 32.2752830 0.2802431 - 13.7491780 0.5308248 - 6.0385850 0.6810579 - 2.7005220 0.3969034 - 1.2150470 0.0455190 - 0.5418380 -0.0125534 - 0.2344430 -0.0226724 - 0.0954250 -0.0083165 -S 14 1.00 - 50386.7510900 0.0000139 - 8819.2373630 0.0000915 - 2086.7321560 0.0004703 - 612.8795870 0.0018585 - 209.4234020 0.0062066 - 79.3863770 0.0181043 - 32.2752830 0.0459208 - 13.7491780 0.0984414 - 6.0385850 0.1698311 - 2.7005220 0.1770090 - 1.2150470 -0.0838538 - 0.5418380 -0.5308223 - 0.2344430 -0.7427827 - 0.0954250 -0.2951711 -S 14 1.00 - 50386.7510900 0.0000086 - 8819.2373630 0.0000568 - 2086.7321560 0.0002901 - 612.8795870 0.0011585 - 209.4234020 0.0038228 - 79.3863770 0.0114048 - 32.2752830 0.0285736 - 13.7491780 0.0638623 - 6.0385850 0.1078515 - 2.7005220 0.1442426 - 1.2150470 -0.2565399 - 0.5418380 -0.7290224 - 0.2344430 0.3065725 - 0.0954250 0.5208148 -S 14 1.00 - 50386.7510900 0.0000056 - 8819.2373630 0.0000375 - 2086.7321560 0.0001910 - 612.8795870 0.0007690 - 209.4234020 0.0025366 - 79.3863770 0.0077970 - 32.2752830 0.0202159 - 13.7491780 0.0468917 - 6.0385850 0.0828557 - 2.7005220 0.0908409 - 1.2150470 -0.6064234 - 0.5418380 0.1916865 - 0.2344430 0.5794554 - 0.0954250 -0.4918800 -S 14 1.00 - 50386.7510900 0.0000030 - 8819.2373630 0.0000141 - 2086.7321560 0.0001145 - 612.8795870 0.0002335 - 209.4234020 0.0018058 - 79.3863770 0.0018132 - 32.2752830 0.0187119 - 13.7491780 0.0021735 - 6.0385850 0.1134263 - 2.7005220 -0.1771451 - 1.2150470 -0.2431160 - 0.5418380 0.6903571 - 0.2344430 -0.5943428 - 0.0954250 0.2577808 -S 14 1.00 - 50386.7510900 0.0000069 - 8819.2373630 0.0000349 - 2086.7321560 0.0002572 - 612.8795870 0.0006072 - 209.4234020 0.0039096 - 79.3863770 0.0047464 - 32.2752830 0.0369240 - 13.7491780 0.0093001 - 6.0385850 0.2298326 - 2.7005220 -0.3263304 - 1.2150470 -0.0037104 - 0.5418380 0.3989895 - 0.2344430 -0.7957839 - 0.0954250 0.2161458 -S 14 1.00 - 50386.7510900 0.0000028 - 8819.2373630 0.0000155 - 2086.7321560 0.0001025 - 612.8795870 0.0002925 - 209.4234020 0.0015941 - 79.3863770 0.0033845 - 32.2752830 0.0185654 - 13.7491780 0.0114008 - 6.0385850 0.0973109 - 2.7005220 -0.4216126 - 1.2150470 0.6295099 - 0.5418380 -0.5530418 - 0.2344430 0.3176018 - 0.0954250 -0.0963108 -P 8 1.00 - 83.1513210 0.0021274 - 19.5924490 0.0166142 - 6.0476250 0.0734270 - 2.1892240 0.2282381 - 0.8700640 0.4839788 - 0.3648050 0.6479795 - 0.1562410 0.5172421 - 0.0654550 0.1434680 -P 8 1.00 - 83.1513210 0.0018118 - 19.5924490 0.0138614 - 6.0476250 0.0555838 - 2.1892240 0.1654087 - 0.8700640 0.6371340 - 0.3648050 0.6241665 - 0.1562410 0.1099289 - 0.0654550 -0.4021779 -P 8 1.00 - 83.1513210 0.0009433 - 19.5924490 0.0080271 - 6.0476250 0.0332357 - 2.1892240 0.1298832 - 0.8700640 0.3887214 - 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FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. 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+ 2.143019 0.6296390 + 1.097900 -0.1992590 + 0.562470 -0.5229877 + 0.288162 -0.3498630 +D 7 1.0 + 15.937332 0.0222081 + 8.164929 0.1047391 + 4.183013 0.6052508 + 2.143019 -0.3316672 + 1.097900 -0.5689714 + 0.562470 0.2442905 + 0.288162 0.3588852 +D 7 1.0 + 15.937332 0.0065959 + 8.164929 0.2783642 + 4.183013 0.0803024 + 2.143019 -0.6996716 + 1.097900 0.5940956 + 0.562470 0.0466023 + 0.288162 -0.2671324 +D 7 1.0 + 15.937332 0.0313314 + 8.164929 0.3513285 + 4.183013 -0.6826246 + 2.143019 0.5161024 + 1.097900 -0.0333443 + 0.562470 -0.3031831 + 0.288162 0.2240909 +F 6 1.0 + 15.500222 0.0039473 + 7.879849 0.0299023 + 4.005879 0.2237411 + 2.036469 0.6923604 + 1.035280 0.6017837 + 0.526305 0.3279080 +F 6 1.0 + 15.500222 0.0144103 + 7.879849 0.0678401 + 4.005879 0.6060118 + 2.036469 0.3786984 + 1.035280 -0.4397694 + 0.526305 -0.5395648 +F 6 1.0 + 15.500222 -0.0013635 + 7.879849 0.2205923 + 4.005879 0.4959888 + 2.036469 -0.6538795 + 1.035280 -0.1597839 + 0.526305 0.5022380 +F 6 1.0 + 15.500222 -0.0072972 + 7.879849 0.4300558 + 4.005879 -0.3325413 + 2.036469 -0.2745419 + 1.035280 0.6650347 + 0.526305 -0.4321697 +G 5 1.0 + 10.316731 0.0148234 + 5.291796 0.1352926 + 2.714338 0.6339900 + 1.392275 0.6768477 + 0.714144 0.3484394 +G 5 1.0 + 10.316731 0.0150274 + 5.291796 0.4560306 + 2.714338 0.5809966 + 1.392275 -0.4469502 + 0.714144 -0.5044688 +G 5 1.0 + 10.316731 0.0749384 + 5.291796 0.6185299 + 2.714338 -0.5334903 + 1.392275 -0.2637871 + 0.714144 0.5075524 +H 5 1.0 + 10.793266 0.0112216 + 6.023068 0.0990360 + 3.361109 0.5990200 + 1.875631 0.6689875 + 1.046676 0.4285985 +H 5 1.0 + 10.793266 0.0062330 + 6.023068 0.4116486 + 3.361109 0.6031426 + 1.875631 -0.2994292 + 1.046676 -0.6140584 +I 4 1.0 + 11.729566 -0.0026180 + 5.895692 0.2185374 + 2.963382 0.7814499 + 1.489500 0.5844404 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/HE_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/HE_FANO-6Z_gaussian.txt index dcf12ec..1f715ef 100644 --- a/FANO-NZ/FANO-6Z/gaussian/HE_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/HE_FANO-6Z_gaussian.txt @@ -1,160 +1,158 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -HE 0 -S 10 1.00 - 4830.0398640 0.0001051 - 729.2429710 0.0008274 - 162.9278880 0.0043958 - 46.5002370 0.0177745 - 15.3811580 0.0604393 - 5.5578720 0.1727267 - 2.1235890 0.3838561 - 0.8430400 0.6199012 - 0.3428500 0.6227484 - 0.1396870 0.2161898 -S 10 1.00 - 4830.0398640 0.0000824 - 729.2429710 0.0006520 - 162.9278880 0.0034762 - 46.5002370 0.0146714 - 15.3811580 0.0561758 - 5.5578720 0.2230841 - 2.1235890 0.5782693 - 0.8430400 0.2023253 - 0.3428500 -0.6774590 - 0.1396870 -0.3355122 -S 10 1.00 - 4830.0398640 0.0000596 - 729.2429710 0.0005441 - 162.9278880 0.0024209 - 46.5002370 0.0144866 - 15.3811580 0.0623797 - 5.5578720 0.3977541 - 2.1235890 0.0802949 - 0.8430400 -0.8235630 - 0.3428500 0.2584255 - 0.1396870 0.2935940 -S 10 1.00 - 4830.0398640 0.0000589 - 729.2429710 0.0002074 - 162.9278880 0.0032522 - 46.5002370 0.0053563 - 15.3811580 0.1341775 - 5.5578720 0.2763735 - 2.1235890 -0.7578268 - 0.8430400 0.4856701 - 0.3428500 0.1521856 - 0.1396870 -0.2687700 -S 10 1.00 - 4830.0398640 0.0000620 - 729.2429710 -0.0000786 - 162.9278880 0.0042227 - 46.5002370 -0.0019854 - 15.3811580 0.2244187 - 5.5578720 -0.2705803 - 2.1235890 -0.0807134 - 0.8430400 0.5393208 - 0.3428500 -0.6777018 - 0.1396870 0.3460339 -S 10 1.00 - 4830.0398640 0.0000163 - 729.2429710 0.0002823 - 162.9278880 0.0006175 - 46.5002370 0.0166859 - 15.3811580 0.1562918 - 5.5578720 -0.4061955 - 2.1235890 0.5558196 - 0.8430400 -0.5587752 - 0.3428500 0.4052885 - 0.1396870 -0.1577190 -P 6 1.00 - 24.3183740 0.0056512 - 10.3354900 0.0220451 - 4.3926600 0.1359837 - 1.8669130 0.5465516 - 0.7934520 0.7619289 - 0.3372230 0.3189612 -P 6 1.00 - 24.3183740 0.0148219 - 10.3354900 0.0588850 - 4.3926600 0.4676164 - 1.8669130 0.5678715 - 0.7934520 -0.5053722 - 0.3372230 -0.4469548 -P 6 1.00 - 24.3183740 0.0184429 - 10.3354900 0.1847055 - 4.3926600 0.5239311 - 1.8669130 -0.6974934 - 0.7934520 -0.1063496 - 0.3372230 0.4395824 -P 6 1.00 - 24.3183740 0.0222718 - 10.3354900 0.4018845 - 4.3926600 -0.3536294 - 1.8669130 -0.2577398 - 0.7934520 0.6715268 - 0.3372230 -0.4422228 -P 6 1.00 - 24.3183740 0.0709805 - 10.3354900 0.1636384 - 4.3926600 -0.4975267 - 1.8669130 0.6336567 - 0.7934520 -0.5167919 - 0.3372230 0.2281593 -D 5 1.00 - 16.1408820 0.0080042 - 7.0022480 0.0540712 - 3.0377200 0.4435463 - 1.3178260 0.8011998 - 0.5717000 0.3979420 -D 5 1.00 - 16.1408820 0.0171921 - 7.0022480 0.2636389 - 3.0377200 0.7255774 - 1.3178260 -0.2931458 - 0.5717000 -0.5637392 -D 5 1.00 - 16.1408820 0.0505532 - 7.0022480 0.5513359 - 3.0377200 -0.2445760 - 1.3178260 -0.5373863 - 0.5717000 0.5872577 -D 5 1.00 - 16.1408820 0.1516552 - 7.0022480 0.1961164 - 3.0377200 -0.6071477 - 1.3178260 0.6662138 - 0.5717000 -0.3550634 -F 4 1.00 - 12.7393200 0.0057181 - 5.1110290 0.2433377 - 2.0505500 0.8556312 - 0.8226830 0.4567815 -F 4 1.00 - 12.7393200 0.0494365 - 5.1110290 0.6977833 - 2.0505500 0.0872400 - 0.8226830 -0.7092557 -F 4 1.00 - 12.7393200 0.2016805 - 5.1110290 0.3751369 - 2.0505500 -0.7324916 - 0.8226830 0.5310869 -G 3 1.00 - 9.6375220 0.0385431 - 3.7558540 0.6250740 - 1.4637000 0.7796133 -G 3 1.00 - 9.6375220 0.2522416 - 3.7558540 0.6448526 - 1.4637000 -0.7214841 -H 3 1.00 - 11.1934050 0.0241555 - 4.3622000 0.6351660 - 1.7000000 0.7719979 +HE 0 +S 10 1.0 + 4830.039864 0.0001051 + 729.242971 0.0008274 + 162.927888 0.0043958 + 46.500237 0.0177745 + 15.381158 0.0604393 + 5.557872 0.1727267 + 2.123589 0.3838561 + 0.843040 0.6199012 + 0.342850 0.6227484 + 0.139687 0.2161898 +S 10 1.0 + 4830.039864 0.0000824 + 729.242971 0.0006520 + 162.927888 0.0034762 + 46.500237 0.0146714 + 15.381158 0.0561758 + 5.557872 0.2230841 + 2.123589 0.5782693 + 0.843040 0.2023253 + 0.342850 -0.6774590 + 0.139687 -0.3355122 +S 10 1.0 + 4830.039864 0.0000596 + 729.242971 0.0005441 + 162.927888 0.0024209 + 46.500237 0.0144866 + 15.381158 0.0623797 + 5.557872 0.3977541 + 2.123589 0.0802949 + 0.843040 -0.8235630 + 0.342850 0.2584255 + 0.139687 0.2935940 +S 10 1.0 + 4830.039864 0.0000589 + 729.242971 0.0002074 + 162.927888 0.0032522 + 46.500237 0.0053563 + 15.381158 0.1341775 + 5.557872 0.2763735 + 2.123589 -0.7578268 + 0.843040 0.4856701 + 0.342850 0.1521856 + 0.139687 -0.2687700 +S 10 1.0 + 4830.039864 0.0000620 + 729.242971 -0.0000786 + 162.927888 0.0042227 + 46.500237 -0.0019854 + 15.381158 0.2244187 + 5.557872 -0.2705803 + 2.123589 -0.0807134 + 0.843040 0.5393208 + 0.342850 -0.6777018 + 0.139687 0.3460339 +S 10 1.0 + 4830.039864 0.0000163 + 729.242971 0.0002823 + 162.927888 0.0006175 + 46.500237 0.0166859 + 15.381158 0.1562918 + 5.557872 -0.4061955 + 2.123589 0.5558196 + 0.843040 -0.5587752 + 0.342850 0.4052885 + 0.139687 -0.1577190 +P 6 1.0 + 24.318374 0.0056512 + 10.335490 0.0220451 + 4.392660 0.1359837 + 1.866913 0.5465516 + 0.793452 0.7619289 + 0.337223 0.3189612 +P 6 1.0 + 24.318374 0.0148219 + 10.335490 0.0588850 + 4.392660 0.4676164 + 1.866913 0.5678715 + 0.793452 -0.5053722 + 0.337223 -0.4469548 +P 6 1.0 + 24.318374 0.0184429 + 10.335490 0.1847055 + 4.392660 0.5239311 + 1.866913 -0.6974934 + 0.793452 -0.1063496 + 0.337223 0.4395824 +P 6 1.0 + 24.318374 0.0222718 + 10.335490 0.4018845 + 4.392660 -0.3536294 + 1.866913 -0.2577398 + 0.793452 0.6715268 + 0.337223 -0.4422228 +P 6 1.0 + 24.318374 0.0709805 + 10.335490 0.1636384 + 4.392660 -0.4975267 + 1.866913 0.6336567 + 0.793452 -0.5167919 + 0.337223 0.2281593 +D 5 1.0 + 16.140882 0.0080042 + 7.002248 0.0540712 + 3.037720 0.4435463 + 1.317826 0.8011998 + 0.571700 0.3979420 +D 5 1.0 + 16.140882 0.0171921 + 7.002248 0.2636389 + 3.037720 0.7255774 + 1.317826 -0.2931458 + 0.571700 -0.5637392 +D 5 1.0 + 16.140882 0.0505532 + 7.002248 0.5513359 + 3.037720 -0.2445760 + 1.317826 -0.5373863 + 0.571700 0.5872577 +D 5 1.0 + 16.140882 0.1516552 + 7.002248 0.1961164 + 3.037720 -0.6071477 + 1.317826 0.6662138 + 0.571700 -0.3550634 +F 4 1.0 + 12.739320 0.0057181 + 5.111029 0.2433377 + 2.050550 0.8556312 + 0.822683 0.4567815 +F 4 1.0 + 12.739320 0.0494365 + 5.111029 0.6977833 + 2.050550 0.0872400 + 0.822683 -0.7092557 +F 4 1.0 + 12.739320 0.2016805 + 5.111029 0.3751369 + 2.050550 -0.7324916 + 0.822683 0.5310869 +G 3 1.0 + 9.637522 0.0385431 + 3.755854 0.6250740 + 1.463700 0.7796133 +G 3 1.0 + 9.637522 0.2522416 + 3.755854 0.6448526 + 1.463700 -0.7214841 +H 3 1.0 + 11.193405 0.0241555 + 4.362200 0.6351660 + 1.700000 0.7719979 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/H_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/H_FANO-6Z_gaussian.txt index 34b6c17..0a4c031 100644 --- a/FANO-NZ/FANO-6Z/gaussian/H_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/H_FANO-6Z_gaussian.txt @@ -1,139 +1,137 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -H 0 -S 9 1.00 - 837.3565790 0.0000942 - 123.4588050 0.0007550 - 27.6800140 0.0039564 - 7.8443510 0.0161511 - 2.5635170 0.0524165 - 0.9330970 0.1187161 - 0.3731530 0.2019413 - 0.1593170 0.1760460 - 0.0670560 0.0363439 -S 9 1.00 - 837.3565790 0.0001050 - 123.4588050 0.0008261 - 27.6800140 0.0045649 - 7.8443510 0.0192329 - 2.5635170 0.0888390 - 0.9330970 0.3472684 - 0.3731530 0.0661802 - 0.1593170 -0.4252670 - 0.0670560 -0.1033785 -S 9 1.00 - 837.3565790 0.0000941 - 123.4588050 0.0006984 - 27.6800140 0.0044199 - 7.8443510 0.0217301 - 2.5635170 0.1832408 - 0.9330970 -0.1772017 - 0.3731530 -0.6766767 - 0.1593170 0.4743323 - 0.0670560 0.1655691 -S 9 1.00 - 837.3565790 -0.0000518 - 123.4588050 0.0000389 - 27.6800140 -0.0038174 - 7.8443510 0.0105325 - 2.5635170 -0.3119156 - 0.9330970 1.2816372 - 0.3731530 -1.2109460 - 0.1593170 0.2471218 - 0.0670560 0.2423234 -S 9 1.00 - 837.3565790 0.0000078 - 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FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. 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0.761004 -0.5741144 + 0.380500 0.3205188 +F 6 1.0 + 17.414290 0.0044945 + 9.036481 0.0372098 + 4.689137 0.2714300 + 2.433249 0.7209350 + 1.262642 0.5758230 + 0.655200 0.2712961 +F 6 1.0 + 17.414290 0.0222880 + 9.036481 0.1156093 + 4.689137 0.6546730 + 2.433249 0.2631713 + 1.262642 -0.4486526 + 0.655200 -0.5357170 +F 6 1.0 + 17.414290 0.0038700 + 9.036481 0.3043059 + 4.689137 0.4051708 + 2.433249 -0.7097812 + 1.262642 -0.0674630 + 0.655200 0.4846432 +F 6 1.0 + 17.414290 0.0259107 + 9.036481 0.4623692 + 4.689137 -0.5143242 + 2.433249 -0.0837770 + 1.262642 0.5805872 + 0.655200 -0.4206112 +G 6 1.0 + 18.084644 0.0042829 + 9.693173 0.0395233 + 5.195436 0.2723164 + 2.784697 0.7171238 + 1.492568 0.5704396 + 0.800000 0.2908531 +G 6 1.0 + 18.084644 0.0103695 + 9.693173 0.1009835 + 5.195436 0.6839985 + 2.784697 0.2560349 + 1.492568 -0.5134491 + 0.800000 -0.4389272 +G 6 1.0 + 18.084644 -0.0067611 + 9.693173 0.3186401 + 5.195436 0.3955754 + 2.784697 -0.7472722 + 1.492568 0.0353729 + 0.800000 0.4269377 +H 5 1.0 + 17.215262 0.0054722 + 8.947641 0.0546759 + 4.650541 0.5203059 + 2.417121 0.7522007 + 1.256300 0.4005701 +H 5 1.0 + 17.215262 -0.0061697 + 8.947641 0.2601245 + 4.650541 0.7096293 + 2.417121 -0.2658866 + 1.256300 -0.5983542 +I 4 1.0 + 12.579626 0.0079029 + 6.536229 0.3136379 + 3.396149 0.7830376 + 1.764600 0.5370483 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/N_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/N_FANO-6Z_gaussian.txt index cd7094e..518f3a2 100644 --- a/FANO-NZ/FANO-6Z/gaussian/N_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/N_FANO-6Z_gaussian.txt @@ -1,261 +1,259 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -N 0 -S 14 1.00 - 73027.0995300 0.0000861 - 13006.9357000 0.0005565 - 3085.0052020 0.0028746 - 902.4964980 0.0114056 - 306.8769050 0.0380392 - 115.9661650 0.1089295 - 47.1153690 0.2648738 - 20.0894380 0.5127249 - 8.8297390 0.6836002 - 3.9426890 0.4263029 - 1.7639150 0.0562035 - 0.7781490 -0.0178354 - 0.3315040 -0.0292326 - 0.1325480 -0.0113544 -S 14 1.00 - 73027.0995300 0.0000127 - 13006.9357000 0.0000824 - 3085.0052020 0.0004259 - 902.4964980 0.0016970 - 306.8769050 0.0057192 - 115.9661650 0.0168171 - 47.1153690 0.0432958 - 20.0894380 0.0949091 - 8.8297390 0.1687003 - 3.9426890 0.1808815 - 1.7639150 -0.0795995 - 0.7781490 -0.5388887 - 0.3315040 -0.7343445 - 0.1325480 -0.3026917 -S 14 1.00 - 73027.0995300 0.0000081 - 13006.9357000 0.0000530 - 3085.0052020 0.0002717 - 902.4964980 0.0010962 - 306.8769050 0.0036387 - 115.9661650 0.0109600 - 47.1153690 0.0276608 - 20.0894380 0.0633387 - 8.8297390 0.1091879 - 3.9426890 0.1477906 - 1.7639150 -0.2401707 - 0.7781490 -0.7222937 - 0.3315040 0.2466300 - 0.1325480 0.5666638 -S 14 1.00 - 73027.0995300 0.0000051 - 13006.9357000 0.0000337 - 3085.0052020 0.0001709 - 902.4964980 0.0007019 - 306.8769050 0.0022954 - 115.9661650 0.0072233 - 47.1153690 0.0183569 - 20.0894380 0.0453765 - 8.8297390 0.0799524 - 3.9426890 0.0987852 - 1.7639150 -0.5748554 - 0.7781490 0.1241837 - 0.3315040 0.6272211 - 0.1325480 -0.4920451 -S 14 1.00 - 73027.0995300 0.0000031 - 13006.9357000 0.0000146 - 3085.0052020 0.0001143 - 902.4964980 0.0002531 - 306.8769050 0.0017933 - 115.9661650 0.0019871 - 47.1153690 0.0180222 - 20.0894380 0.0055392 - 8.8297390 0.1150489 - 3.9426890 -0.1482905 - 1.7639150 -0.2742488 - 0.7781490 0.6801476 - 0.3315040 -0.6062603 - 0.1325480 0.2429943 -S 14 1.00 - 73027.0995300 0.0000112 - 13006.9357000 0.0000688 - 3085.0052020 0.0003810 - 902.4964980 0.0013824 - 306.8769050 0.0052540 - 115.9661650 0.0130314 - 47.1153690 0.0406533 - 20.0894380 0.0679263 - 8.8297390 0.2244375 - 3.9426890 0.0035171 - 1.7639150 -0.0144971 - 0.7781490 -0.2978810 - 0.3315040 -0.9145096 - 0.1325480 -0.1337099 -S 14 1.00 - 73027.0995300 0.0000026 - 13006.9357000 0.0000136 - 3085.0052020 0.0000953 - 902.4964980 0.0002531 - 306.8769050 0.0015019 - 115.9661650 0.0026556 - 47.1153690 0.0173192 - 20.0894380 0.0100661 - 8.8297390 0.1185603 - 3.9426890 -0.4503453 - 1.7639150 0.6350241 - 0.7781490 -0.5339337 - 0.3315040 0.2942190 - 0.1325480 -0.0884102 -P 9 1.00 - 151.4935990 0.0014016 - 40.9598840 0.0089248 - 14.4370110 0.0361072 - 5.8532440 0.1088272 - 2.5531790 0.2647524 - 1.1595980 0.4758313 - 0.5359910 0.6036089 - 0.2429480 0.5381675 - 0.1001280 0.1905101 -P 9 1.00 - 151.4935990 0.0010787 - 40.9598840 0.0070709 - 14.4370110 0.0274723 - 5.8532440 0.0804627 - 2.5531790 0.2320473 - 1.1595980 0.5961968 - 0.5359910 0.1862449 - 0.2429480 -0.3231860 - 0.1001280 -0.6665486 -P 9 1.00 - 151.4935990 0.0006781 - 40.9598840 0.0036050 - 14.4370110 0.0218935 - 5.8532440 0.0556637 - 2.5531790 0.2238837 - 1.1595980 -0.0135173 - 0.5359910 -0.3119810 - 0.2429480 -0.7460498 - 0.1001280 0.5405365 -P 9 1.00 - 151.4935990 0.0011617 - 40.9598840 0.0073493 - 14.4370110 0.0338701 - 5.8532440 0.0897781 - 2.5531790 0.3741703 - 1.1595980 0.1699795 - 0.5359910 -0.6690228 - 0.2429480 0.5955207 - 0.1001280 0.1400157 -P 9 1.00 - 151.4935990 0.0010286 - 40.9598840 0.0100040 - 14.4370110 0.0363803 - 5.8532440 0.2057360 - 2.5531790 0.2218749 - 1.1595980 -0.7150564 - 0.5359910 0.1699513 - 0.2429480 0.4305039 - 0.1001280 -0.4260245 -P 9 1.00 - 151.4935990 0.0006337 - 40.9598840 0.0135573 - 14.4370110 0.0257753 - 5.8532440 0.2968971 - 2.5531790 -0.3866922 - 1.1595980 -0.0409445 - 0.5359910 0.5688870 - 0.2429480 -0.5942631 - 0.1001280 0.2881234 -D 6 1.00 - 11.6127850 0.0072799 - 5.3516530 0.0277046 - 2.4662640 0.1646585 - 1.1365570 0.5873112 - 0.5237720 0.6803181 - 0.2413760 0.4053391 -D 6 1.00 - 11.6127850 0.0140505 - 5.3516530 0.0110294 - 2.4662640 0.4341829 - 1.1365570 0.5919039 - 0.5237720 -0.4076281 - 0.2413760 -0.5428216 -D 6 1.00 - 11.6127850 0.0075519 - 5.3516530 0.0717550 - 2.4662640 0.5930834 - 1.1365570 -0.5061133 - 0.5237720 -0.3374673 - 0.2413760 0.5225050 -D 6 1.00 - 11.6127850 -0.0077087 - 5.3516530 0.2856783 - 2.4662640 -0.0304178 - 1.1365570 -0.5055372 - 0.5237720 0.7081345 - 0.2413760 -0.4004758 -D 6 1.00 - 11.6127850 0.0451579 - 5.3516530 0.2664247 - 2.4662640 -0.5615443 - 1.1365570 0.6094483 - 0.5237720 -0.4518940 - 0.2413760 0.1897662 -F 5 1.00 - 5.4197990 0.0200737 - 2.7459560 0.1336946 - 1.3912460 0.6280859 - 0.7048790 0.6760417 - 0.3571290 0.3608303 -F 5 1.00 - 5.4197990 0.0032494 - 2.7459560 0.4559172 - 1.3912460 0.5806804 - 0.7048790 -0.4430828 - 0.3571290 -0.5085438 -F 5 1.00 - 5.4197990 0.0582117 - 2.7459560 0.6263936 - 1.3912460 -0.5829213 - 0.7048790 -0.2207423 - 0.3571290 0.4644547 -F 5 1.00 - 5.4197990 0.2268165 - 2.7459560 0.0237237 - 1.3912460 -0.5227699 - 0.7048790 0.7139251 - 0.3571290 -0.4062192 -G 4 1.00 - 5.6984460 -0.0023213 - 2.7341990 0.2402588 - 1.3119100 0.7746242 - 0.6294740 0.5850023 -G 4 1.00 - 5.6984460 -0.0029660 - 2.7341990 0.6221452 - 1.3119100 0.2307833 - 0.6294740 -0.7481080 -G 4 1.00 - 5.6984460 0.1089905 - 2.7341990 0.4438583 - 1.3119100 -0.7531490 - 0.6294740 0.4731568 -H 4 1.00 - 6.4878630 -0.0110493 - 3.0686020 0.2405468 - 1.4513740 0.8690717 - 0.6864650 0.4321221 -H 4 1.00 - 6.4878630 -0.0248971 - 3.0686020 0.7107231 - 1.4513740 0.0848232 - 0.6864650 -0.6978953 -I 3 1.00 - 3.7957260 0.1326078 - 1.9903220 0.7323551 - 1.0436430 0.6678856 +N 0 +S 14 1.0 + 73027.099530 0.0000861 + 13006.935700 0.0005565 + 3085.005202 0.0028746 + 902.496498 0.0114056 + 306.876905 0.0380392 + 115.966165 0.1089295 + 47.115369 0.2648738 + 20.089438 0.5127249 + 8.829739 0.6836002 + 3.942689 0.4263029 + 1.763915 0.0562035 + 0.778149 -0.0178354 + 0.331504 -0.0292326 + 0.132548 -0.0113544 +S 14 1.0 + 73027.099530 0.0000127 + 13006.935700 0.0000824 + 3085.005202 0.0004259 + 902.496498 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0.0017933 + 115.966165 0.0019871 + 47.115369 0.0180222 + 20.089438 0.0055392 + 8.829739 0.1150489 + 3.942689 -0.1482905 + 1.763915 -0.2742488 + 0.778149 0.6801476 + 0.331504 -0.6062603 + 0.132548 0.2429943 +S 14 1.0 + 73027.099530 0.0000112 + 13006.935700 0.0000688 + 3085.005202 0.0003810 + 902.496498 0.0013824 + 306.876905 0.0052540 + 115.966165 0.0130314 + 47.115369 0.0406533 + 20.089438 0.0679263 + 8.829739 0.2244375 + 3.942689 0.0035171 + 1.763915 -0.0144971 + 0.778149 -0.2978810 + 0.331504 -0.9145096 + 0.132548 -0.1337099 +S 14 1.0 + 73027.099530 0.0000026 + 13006.935700 0.0000136 + 3085.005202 0.0000953 + 902.496498 0.0002531 + 306.876905 0.0015019 + 115.966165 0.0026556 + 47.115369 0.0173192 + 20.089438 0.0100661 + 8.829739 0.1185603 + 3.942689 -0.4503453 + 1.763915 0.6350241 + 0.778149 -0.5339337 + 0.331504 0.2942190 + 0.132548 -0.0884102 +P 9 1.0 + 151.493599 0.0014016 + 40.959884 0.0089248 + 14.437011 0.0361072 + 5.853244 0.1088272 + 2.553179 0.2647524 + 1.159598 0.4758313 + 0.535991 0.6036089 + 0.242948 0.5381675 + 0.100128 0.1905101 +P 9 1.0 + 151.493599 0.0010787 + 40.959884 0.0070709 + 14.437011 0.0274723 + 5.853244 0.0804627 + 2.553179 0.2320473 + 1.159598 0.5961968 + 0.535991 0.1862449 + 0.242948 -0.3231860 + 0.100128 -0.6665486 +P 9 1.0 + 151.493599 0.0006781 + 40.959884 0.0036050 + 14.437011 0.0218935 + 5.853244 0.0556637 + 2.553179 0.2238837 + 1.159598 -0.0135173 + 0.535991 -0.3119810 + 0.242948 -0.7460498 + 0.100128 0.5405365 +P 9 1.0 + 151.493599 0.0011617 + 40.959884 0.0073493 + 14.437011 0.0338701 + 5.853244 0.0897781 + 2.553179 0.3741703 + 1.159598 0.1699795 + 0.535991 -0.6690228 + 0.242948 0.5955207 + 0.100128 0.1400157 +P 9 1.0 + 151.493599 0.0010286 + 40.959884 0.0100040 + 14.437011 0.0363803 + 5.853244 0.2057360 + 2.553179 0.2218749 + 1.159598 -0.7150564 + 0.535991 0.1699513 + 0.242948 0.4305039 + 0.100128 -0.4260245 +P 9 1.0 + 151.493599 0.0006337 + 40.959884 0.0135573 + 14.437011 0.0257753 + 5.853244 0.2968971 + 2.553179 -0.3866922 + 1.159598 -0.0409445 + 0.535991 0.5688870 + 0.242948 -0.5942631 + 0.100128 0.2881234 +D 6 1.0 + 11.612785 0.0072799 + 5.351653 0.0277046 + 2.466264 0.1646585 + 1.136557 0.5873112 + 0.523772 0.6803181 + 0.241376 0.4053391 +D 6 1.0 + 11.612785 0.0140505 + 5.351653 0.0110294 + 2.466264 0.4341829 + 1.136557 0.5919039 + 0.523772 -0.4076281 + 0.241376 -0.5428216 +D 6 1.0 + 11.612785 0.0075519 + 5.351653 0.0717550 + 2.466264 0.5930834 + 1.136557 -0.5061133 + 0.523772 -0.3374673 + 0.241376 0.5225050 +D 6 1.0 + 11.612785 -0.0077087 + 5.351653 0.2856783 + 2.466264 -0.0304178 + 1.136557 -0.5055372 + 0.523772 0.7081345 + 0.241376 -0.4004758 +D 6 1.0 + 11.612785 0.0451579 + 5.351653 0.2664247 + 2.466264 -0.5615443 + 1.136557 0.6094483 + 0.523772 -0.4518940 + 0.241376 0.1897662 +F 5 1.0 + 5.419799 0.0200737 + 2.745956 0.1336946 + 1.391246 0.6280859 + 0.704879 0.6760417 + 0.357129 0.3608303 +F 5 1.0 + 5.419799 0.0032494 + 2.745956 0.4559172 + 1.391246 0.5806804 + 0.704879 -0.4430828 + 0.357129 -0.5085438 +F 5 1.0 + 5.419799 0.0582117 + 2.745956 0.6263936 + 1.391246 -0.5829213 + 0.704879 -0.2207423 + 0.357129 0.4644547 +F 5 1.0 + 5.419799 0.2268165 + 2.745956 0.0237237 + 1.391246 -0.5227699 + 0.704879 0.7139251 + 0.357129 -0.4062192 +G 4 1.0 + 5.698446 -0.0023213 + 2.734199 0.2402588 + 1.311910 0.7746242 + 0.629474 0.5850023 +G 4 1.0 + 5.698446 -0.0029660 + 2.734199 0.6221452 + 1.311910 0.2307833 + 0.629474 -0.7481080 +G 4 1.0 + 5.698446 0.1089905 + 2.734199 0.4438583 + 1.311910 -0.7531490 + 0.629474 0.4731568 +H 4 1.0 + 6.487863 -0.0110493 + 3.068602 0.2405468 + 1.451374 0.8690717 + 0.686465 0.4321221 +H 4 1.0 + 6.487863 -0.0248971 + 3.068602 0.7107231 + 1.451374 0.0848232 + 0.686465 -0.6978953 +I 3 1.0 + 3.795726 0.1326078 + 1.990322 0.7323551 + 1.043643 0.6678856 **** diff --git a/FANO-NZ/FANO-6Z/gaussian/O_FANO-6Z_gaussian.txt b/FANO-NZ/FANO-6Z/gaussian/O_FANO-6Z_gaussian.txt index 85ed80b..cdb2f6e 100644 --- a/FANO-NZ/FANO-6Z/gaussian/O_FANO-6Z_gaussian.txt +++ b/FANO-NZ/FANO-6Z/gaussian/O_FANO-6Z_gaussian.txt @@ -1,269 +1,267 @@ -! FANO-6Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets -! +! FANO-5Z - Frozen Atomic Natural Orbital- Hextuple Zeta basis sets +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -O 0 -S 14 1.00 - 104579.4181000 0.0000774 - 18684.8305100 0.0005020 - 4378.1467270 0.0026527 - 1261.9243590 0.0107314 - 424.7376670 0.0361369 - 160.1031240 0.1034337 - 65.3713900 0.2512464 - 28.1512460 0.4901427 - 12.5101940 0.6786310 - 5.6307800 0.4655847 - 2.5226990 0.0785387 - 1.1051140 -0.0153977 - 0.4639490 -0.0261916 - 0.1822140 -0.0103902 -S 14 1.00 - 104579.4181000 0.0000119 - 18684.8305100 0.0000770 - 4378.1467270 0.0004068 - 1261.9243590 0.0016539 - 424.7376670 0.0056181 - 160.1031240 0.0165218 - 65.3713900 0.0422938 - 28.1512460 0.0930722 - 12.5101940 0.1669202 - 5.6307800 0.1896226 - 2.5226990 -0.0556710 - 1.1051140 -0.5241530 - 0.4639490 -0.7471932 - 0.1822140 -0.2988124 -S 14 1.00 - 104579.4181000 0.0000073 - 18684.8305100 0.0000475 - 4378.1467270 0.0002495 - 1261.9243590 0.0010244 - 424.7376670 0.0034386 - 160.1031240 0.0103203 - 65.3713900 0.0260125 - 28.1512460 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0.5475840 +H 4 1.0 + 8.261664 0.0044856 + 4.015093 0.6363598 + 1.951299 0.2070052 + 0.948313 -0.7430847 +I 4 1.0 + 7.544900 0.0036134 + 3.971000 0.3262190 + 2.090000 0.8018064 + 1.100000 0.5006741 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/B_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/B_FANO-DZ_gaussian.txt index 699c135..7c194db 100644 --- a/FANO-NZ/FANO-DZ/gaussian/B_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/B_FANO-DZ_gaussian.txt @@ -1,73 +1,76 @@ -**** -B 0 -S 14 1.00 - 33713.2090900 0.0000969 - 5944.1469550 0.0006365 - 1398.4465480 0.0033100 - 408.4840030 0.0130585 - 139.7224310 0.0427378 - 53.4151770 0.1186584 - 22.0062560 0.2776099 - 9.5014400 0.5176670 - 4.2096900 0.6781401 - 1.8837970 0.4191816 - 0.8409510 0.0534040 - 0.3705840 -0.0088276 - 0.1595430 -0.0174374 - 0.0663110 -0.0066536 -S 14 1.00 - 33713.2090900 0.0000139 - 5944.1469550 0.0000911 - 1398.4465480 0.0004742 - 408.4840030 0.0018794 - 139.7224310 0.0062080 - 53.4151770 0.0176819 - 22.0062560 0.0434925 - 9.5014400 0.0907642 - 4.2096900 0.1565133 - 1.8837970 0.1792387 - 0.8409510 -0.0423788 - 0.3705840 -0.5007890 - 0.1595430 -0.7622621 - 0.0663110 -0.3150608 -S 14 1.00 - 33713.2090900 0.0000083 - 5944.1469550 0.0000551 - 1398.4465480 0.0002838 - 408.4840030 0.0011410 - 139.7224310 0.0037074 - 53.4151770 0.0108965 - 22.0062560 0.0262823 - 9.5014400 0.0581135 - 4.2096900 0.0942056 - 1.8837970 0.1469322 - 0.8409510 -0.1951643 - 0.3705840 -0.7628532 - 0.1595430 0.2901479 - 0.0663110 0.5109936 -P 8 1.00 - 55.5985150 0.0020086 - 12.5957260 0.0156263 - 3.9252440 0.0646204 - 1.4127370 0.2075692 - 0.5524420 0.4700048 - 0.2327110 0.6433904 - 0.1037760 0.5388558 - 0.0448880 0.1651352 -P 8 1.00 - 55.5985150 0.0017813 - 12.5957260 0.0137498 - 3.9252440 0.0506776 - 1.4127370 0.1544731 - 0.5524420 0.6015101 - 0.2327110 0.7335476 - 0.1037760 0.2341586 - 0.0448880 -0.1365318 -D 6 1.00 - 3.6455150 0.0122038 - 1.7449540 0.0373810 - 0.8352350 0.2651468 - 0.3997920 0.6768987 - 0.1913630 0.6321608 - 0.0915980 0.2652015 +! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets +! +! Please cite +! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 +B 0 +S 14 1.0 + 33713.209090 0.0000969 + 5944.146955 0.0006365 + 1398.446548 0.0033100 + 408.484003 0.0130585 + 139.722431 0.0427378 + 53.415177 0.1186584 + 22.006256 0.2776099 + 9.501440 0.5176670 + 4.209690 0.6781401 + 1.883797 0.4191816 + 0.840951 0.0534040 + 0.370584 -0.0088276 + 0.159543 -0.0174374 + 0.066311 -0.0066536 +S 14 1.0 + 33713.209090 0.0000139 + 5944.146955 0.0000911 + 1398.446548 0.0004742 + 408.484003 0.0018794 + 139.722431 0.0062080 + 53.415177 0.0176819 + 22.006256 0.0434925 + 9.501440 0.0907642 + 4.209690 0.1565133 + 1.883797 0.1792387 + 0.840951 -0.0423788 + 0.370584 -0.5007890 + 0.159543 -0.7622621 + 0.066311 -0.3150608 +S 14 1.0 + 33713.209090 0.0000083 + 5944.146955 0.0000551 + 1398.446548 0.0002838 + 408.484003 0.0011410 + 139.722431 0.0037074 + 53.415177 0.0108965 + 22.006256 0.0262823 + 9.501440 0.0581135 + 4.209690 0.0942056 + 1.883797 0.1469322 + 0.840951 -0.1951643 + 0.370584 -0.7628532 + 0.159543 0.2901479 + 0.066311 0.5109936 +P 8 1.0 + 55.598515 0.0020086 + 12.595726 0.0156263 + 3.925244 0.0646204 + 1.412737 0.2075692 + 0.552442 0.4700048 + 0.232711 0.6433904 + 0.103776 0.5388558 + 0.044888 0.1651352 +P 8 1.0 + 55.598515 0.0017813 + 12.595726 0.0137498 + 3.925244 0.0506776 + 1.412737 0.1544731 + 0.552442 0.6015101 + 0.232711 0.7335476 + 0.103776 0.2341586 + 0.044888 -0.1365318 +D 6 1.0 + 3.645515 0.0122038 + 1.744954 0.0373810 + 0.835235 0.2651468 + 0.399792 0.6768987 + 0.191363 0.6321608 + 0.091598 0.2652015 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/C_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/C_FANO-DZ_gaussian.txt index 36ec472..1d916d8 100644 --- a/FANO-NZ/FANO-DZ/gaussian/C_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/C_FANO-DZ_gaussian.txt @@ -1,73 +1,76 @@ -**** -C 0 -S 14 1.00 - 50386.7510900 0.0000934 - 8819.2373630 0.0006154 - 2086.7321560 0.0031621 - 612.8795870 0.0124403 - 209.4234020 0.0411252 - 79.3863770 0.1168228 - 32.2752830 0.2802431 - 13.7491780 0.5308248 - 6.0385850 0.6810579 - 2.7005220 0.3969034 - 1.2150470 0.0455190 - 0.5418380 -0.0125534 - 0.2344430 -0.0226724 - 0.0954250 -0.0083165 -S 14 1.00 - 50386.7510900 0.0000139 - 8819.2373630 0.0000915 - 2086.7321560 0.0004703 - 612.8795870 0.0018585 - 209.4234020 0.0062066 - 79.3863770 0.0181043 - 32.2752830 0.0459208 - 13.7491780 0.0984414 - 6.0385850 0.1698311 - 2.7005220 0.1770090 - 1.2150470 -0.0838538 - 0.5418380 -0.5308223 - 0.2344430 -0.7427827 - 0.0954250 -0.2951711 -S 14 1.00 - 50386.7510900 0.0000086 - 8819.2373630 0.0000568 - 2086.7321560 0.0002901 - 612.8795870 0.0011585 - 209.4234020 0.0038228 - 79.3863770 0.0114048 - 32.2752830 0.0285736 - 13.7491780 0.0638623 - 6.0385850 0.1078515 - 2.7005220 0.1442426 - 1.2150470 -0.2565399 - 0.5418380 -0.7290224 - 0.2344430 0.3065725 - 0.0954250 0.5208148 -P 8 1.00 - 83.1513210 0.0021274 - 19.5924490 0.0166142 - 6.0476250 0.0734270 - 2.1892240 0.2282381 - 0.8700640 0.4839788 - 0.3648050 0.6479795 - 0.1562410 0.5172421 - 0.0654550 0.1434680 -P 8 1.00 - 83.1513210 0.0018118 - 19.5924490 0.0138614 - 6.0476250 0.0555838 - 2.1892240 0.1654087 - 0.8700640 0.6371340 - 0.3648050 0.6241665 - 0.1562410 0.1099289 - 0.0654550 -0.4021779 -D 6 1.00 - 5.2360130 0.0170162 - 2.5791440 0.0514396 - 1.2704290 0.2818154 - 0.6257850 0.6665221 - 0.3082480 0.6067801 - 0.1518360 0.3243620 +! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets +! +! Please cite +! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 +C 0 +S 14 1.0 + 50386.751090 0.0000934 + 8819.237363 0.0006154 + 2086.732156 0.0031621 + 612.879587 0.0124403 + 209.423402 0.0411252 + 79.386377 0.1168228 + 32.275283 0.2802431 + 13.749178 0.5308248 + 6.038585 0.6810579 + 2.700522 0.3969034 + 1.215047 0.0455190 + 0.541838 -0.0125534 + 0.234443 -0.0226724 + 0.095425 -0.0083165 +S 14 1.0 + 50386.751090 0.0000139 + 8819.237363 0.0000915 + 2086.732156 0.0004703 + 612.879587 0.0018585 + 209.423402 0.0062066 + 79.386377 0.0181043 + 32.275283 0.0459208 + 13.749178 0.0984414 + 6.038585 0.1698311 + 2.700522 0.1770090 + 1.215047 -0.0838538 + 0.541838 -0.5308223 + 0.234443 -0.7427827 + 0.095425 -0.2951711 +S 14 1.0 + 50386.751090 0.0000086 + 8819.237363 0.0000568 + 2086.732156 0.0002901 + 612.879587 0.0011585 + 209.423402 0.0038228 + 79.386377 0.0114048 + 32.275283 0.0285736 + 13.749178 0.0638623 + 6.038585 0.1078515 + 2.700522 0.1442426 + 1.215047 -0.2565399 + 0.541838 -0.7290224 + 0.234443 0.3065725 + 0.095425 0.5208148 +P 8 1.0 + 83.151321 0.0021274 + 19.592449 0.0166142 + 6.047625 0.0734270 + 2.189224 0.2282381 + 0.870064 0.4839788 + 0.364805 0.6479795 + 0.156241 0.5172421 + 0.065455 0.1434680 +P 8 1.0 + 83.151321 0.0018118 + 19.592449 0.0138614 + 6.047625 0.0555838 + 2.189224 0.1654087 + 0.870064 0.6371340 + 0.364805 0.6241665 + 0.156241 0.1099289 + 0.065455 -0.4021779 +D 6 1.0 + 5.236013 0.0170162 + 2.579144 0.0514396 + 1.270429 0.2818154 + 0.625785 0.6665221 + 0.308248 0.6067801 + 0.151836 0.3243620 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/F_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/F_FANO-DZ_gaussian.txt index e90e6ea..ae9f58b 100644 --- a/FANO-NZ/FANO-DZ/gaussian/F_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/F_FANO-DZ_gaussian.txt @@ -1,78 +1,81 @@ -**** -F 0 -S 14 1.00 - 121062.9455000 0.0000921 - 19158.1818200 0.0006883 - 4354.8273930 0.0036045 - 1271.9945510 0.0140176 - 439.6281120 0.0451112 - 169.5883900 0.1248795 - 70.2021160 0.2935847 - 30.4131360 0.5464534 - 13.5736060 0.6745756 - 6.1708230 0.3736873 - 2.8241810 0.0420379 - 1.2790870 -0.0150644 - 0.5577800 -0.0243646 - 0.2244360 -0.0086441 -S 14 1.00 - 121062.9455000 0.0000148 - 19158.1818200 0.0001105 - 4354.8273930 0.0005792 - 1271.9945510 0.0022640 - 439.6281120 0.0073734 - 169.5883900 0.0210451 - 70.2021160 0.0527382 - 30.4131360 0.1130121 - 13.5736060 0.1893789 - 6.1708230 0.1697355 - 2.8241810 -0.1370043 - 1.2790870 -0.5650205 - 0.5577800 -0.7156708 - 0.2244360 -0.2628052 -S 14 1.00 - 121062.9455000 0.0000089 - 19158.1818200 0.0000670 - 4354.8273930 0.0003495 - 1271.9945510 0.0013758 - 439.6281120 0.0044466 - 169.5883900 0.0128938 - 70.2021160 0.0320670 - 30.4131360 0.0710594 - 13.5736060 0.1218620 - 6.1708230 0.1347683 - 2.8241810 -0.3297330 - 1.2790870 -0.6910919 - 0.5577800 0.3843896 - 0.2244360 0.4760611 -P 10 1.00 - 354.5944870 0.0008764 - 94.0585850 0.0061813 - 32.2929880 0.0274322 - 13.3804240 0.0802137 - 6.2322060 0.1847667 - 3.0524980 0.3439764 - 1.4850400 0.5135391 - 0.6880770 0.5983117 - 0.2971260 0.4515944 - 0.1200610 0.1211566 -P 10 1.00 - 354.5944870 0.0007646 - 94.0585850 0.0054083 - 32.2929880 0.0243714 - 13.3804240 0.0710079 - 6.2322060 0.1787299 - 3.0524980 0.4091166 - 1.4850400 0.4547729 - 0.6880770 -0.2073505 - 0.2971260 -0.6699464 - 0.1200610 -0.3104392 -D 7 1.00 - 15.9373320 0.0171498 - 8.1649290 0.0313011 - 4.1830130 0.1939332 - 2.1430190 0.5010858 - 1.0979000 0.7080913 - 0.5624700 0.4188931 - 0.2881620 0.1821107 +! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets +! +! Please cite +! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 +F 0 +S 14 1.0 + 121062.945500 0.0000921 + 19158.181820 0.0006883 + 4354.827393 0.0036045 + 1271.994551 0.0140176 + 439.628112 0.0451112 + 169.588390 0.1248795 + 70.202116 0.2935847 + 30.413136 0.5464534 + 13.573606 0.6745756 + 6.170823 0.3736873 + 2.824181 0.0420379 + 1.279087 -0.0150644 + 0.557780 -0.0243646 + 0.224436 -0.0086441 +S 14 1.0 + 121062.945500 0.0000148 + 19158.181820 0.0001105 + 4354.827393 0.0005792 + 1271.994551 0.0022640 + 439.628112 0.0073734 + 169.588390 0.0210451 + 70.202116 0.0527382 + 30.413136 0.1130121 + 13.573606 0.1893789 + 6.170823 0.1697355 + 2.824181 -0.1370043 + 1.279087 -0.5650205 + 0.557780 -0.7156708 + 0.224436 -0.2628052 +S 14 1.0 + 121062.945500 0.0000089 + 19158.181820 0.0000670 + 4354.827393 0.0003495 + 1271.994551 0.0013758 + 439.628112 0.0044466 + 169.588390 0.0128938 + 70.202116 0.0320670 + 30.413136 0.0710594 + 13.573606 0.1218620 + 6.170823 0.1347683 + 2.824181 -0.3297330 + 1.279087 -0.6910919 + 0.557780 0.3843896 + 0.224436 0.4760611 +P 10 1.0 + 354.594487 0.0008764 + 94.058585 0.0061813 + 32.292988 0.0274322 + 13.380424 0.0802137 + 6.232206 0.1847667 + 3.052498 0.3439764 + 1.485040 0.5135391 + 0.688077 0.5983117 + 0.297126 0.4515944 + 0.120061 0.1211566 +P 10 1.0 + 354.594487 0.0007646 + 94.058585 0.0054083 + 32.292988 0.0243714 + 13.380424 0.0710079 + 6.232206 0.1787299 + 3.052498 0.4091166 + 1.485040 0.4547729 + 0.688077 -0.2073505 + 0.297126 -0.6699464 + 0.120061 -0.3104392 +D 7 1.0 + 15.937332 0.0171498 + 8.164929 0.0313011 + 4.183013 0.1939332 + 2.143019 0.5010858 + 1.097900 0.7080913 + 0.562470 0.4188931 + 0.288162 0.1821107 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/HE_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/HE_FANO-DZ_gaussian.txt index 7102678..6422e3d 100644 --- a/FANO-NZ/FANO-DZ/gaussian/HE_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/HE_FANO-DZ_gaussian.txt @@ -1,37 +1,35 @@ ! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -HE 0 -S 10 1.00 - 4830.0398640 0.0001051 - 729.2429710 0.0008274 - 162.9278880 0.0043958 - 46.5002370 0.0177745 - 15.3811580 0.0604393 - 5.5578720 0.1727267 - 2.1235890 0.3838561 - 0.8430400 0.6199012 - 0.3428500 0.6227484 - 0.1396870 0.2161898 -S 10 1.00 - 4830.0398640 0.0000824 - 729.2429710 0.0006520 - 162.9278880 0.0034762 - 46.5002370 0.0146714 - 15.3811580 0.0561758 - 5.5578720 0.2230841 - 2.1235890 0.5782693 - 0.8430400 0.2023253 - 0.3428500 -0.6774590 - 0.1396870 -0.3355122 -P 6 1.00 - 24.3183740 0.0056512 - 10.3354900 0.0220451 - 4.3926600 0.1359837 - 1.8669130 0.5465516 - 0.7934520 0.7619289 - 0.3372230 0.3189612 +HE 0 +S 10 1.0 + 4830.039864 0.0001051 + 729.242971 0.0008274 + 162.927888 0.0043958 + 46.500237 0.0177745 + 15.381158 0.0604393 + 5.557872 0.1727267 + 2.123589 0.3838561 + 0.843040 0.6199012 + 0.342850 0.6227484 + 0.139687 0.2161898 +S 10 1.0 + 4830.039864 0.0000824 + 729.242971 0.0006520 + 162.927888 0.0034762 + 46.500237 0.0146714 + 15.381158 0.0561758 + 5.557872 0.2230841 + 2.123589 0.5782693 + 0.843040 0.2023253 + 0.342850 -0.6774590 + 0.139687 -0.3355122 +P 6 1.0 + 24.318374 0.0056512 + 10.335490 0.0220451 + 4.392660 0.1359837 + 1.866913 0.5465516 + 0.793452 0.7619289 + 0.337223 0.3189612 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/H_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/H_FANO-DZ_gaussian.txt index e1b5739..c2d9543 100644 --- a/FANO-NZ/FANO-DZ/gaussian/H_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/H_FANO-DZ_gaussian.txt @@ -1,29 +1,32 @@ -**** -H 0 -S 9 1.00 - 837.3565790 0.0000942 - 123.4588050 0.0007550 - 27.6800140 0.0039564 - 7.8443510 0.0161511 - 2.5635170 0.0524165 - 0.9330970 0.1187161 - 0.3731530 0.2019413 - 0.1593170 0.1760460 - 0.0670560 0.0363439 -S 9 1.00 - 837.3565790 0.0001060 - 123.4588050 0.0008343 - 27.6800140 0.0046131 - 7.8443510 0.0194506 - 2.5635170 0.0902077 - 0.9330970 0.3533496 - 0.3731530 0.0721133 - 0.1593170 -0.4266997 - 0.0670560 -0.1062639 -P 5 1.00 - 5.3318730 0.0074645 - 2.4367010 0.0156054 - 1.1135890 0.1322438 - 0.5089170 0.2287702 - 0.2325790 0.1881628 +! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets +! +! Please cite +! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 +H 0 +S 9 1.0 + 837.356579 0.0000942 + 123.458805 0.0007550 + 27.680014 0.0039564 + 7.844351 0.0161511 + 2.563517 0.0524165 + 0.933097 0.1187161 + 0.373153 0.2019413 + 0.159317 0.1760460 + 0.067056 0.0363439 +S 9 1.0 + 837.356579 0.0001060 + 123.458805 0.0008343 + 27.680014 0.0046131 + 7.844351 0.0194506 + 2.563517 0.0902077 + 0.933097 0.3533496 + 0.373153 0.0721133 + 0.159317 -0.4266997 + 0.067056 -0.1062639 +P 5 1.0 + 5.331873 0.0074645 + 2.436701 0.0156054 + 1.113589 0.1322438 + 0.508917 0.2287702 + 0.232579 0.1881628 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/NE_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/NE_FANO-DZ_gaussian.txt index 819a547..5de2df9 100644 --- a/FANO-NZ/FANO-DZ/gaussian/NE_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/NE_FANO-DZ_gaussian.txt @@ -1,86 +1,84 @@ ! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -NE 0 -S 15 1.00 - 312544.6873000 0.0000106 - 50787.7069200 0.0000778 - 11399.4429700 0.0004237 - 3219.2939940 0.0017529 - 1067.0663660 0.0060636 - 395.0140650 0.0181540 - 157.9071280 0.0468455 - 66.7089680 0.0974566 - 29.3859170 0.1384550 - 13.3753880 0.0740060 - 6.2357970 -0.0030151 - 2.9415450 0.2580262 - 1.3766260 0.6259235 - 0.6196670 0.6779816 - 0.2561770 0.2127571 -S 15 1.00 - 312544.6873000 0.0000295 - 50787.7069200 0.0002163 - 11399.4429700 0.0011790 - 3219.2939940 0.0048850 - 1067.0663660 0.0169807 - 395.0140650 0.0514340 - 157.9071280 0.1366386 - 66.7089680 0.3041176 - 29.3859170 0.5197335 - 13.3753880 0.5553849 - 6.2357970 0.2401261 - 2.9415450 -0.1121701 - 1.3766260 -0.3201745 - 0.6196670 -0.3500175 - 0.2561770 -0.1097327 -S 15 1.00 - 312544.6873000 0.0000036 - 50787.7069200 0.0000266 - 11399.4429700 0.0001453 - 3219.2939940 0.0006037 - 1067.0663660 0.0021116 - 395.0140650 0.0065082 - 157.9071280 0.0179719 - 66.7089680 0.0435219 - 29.3859170 0.0884961 - 13.3753880 0.1421050 - 6.2357970 0.0729318 - 2.9415450 -0.5022446 - 1.3766260 -0.5471105 - 0.6196670 0.5171166 - 0.2561770 0.3813162 -P 10 1.00 - 559.2593190 0.0006302 - 135.6639700 0.0054278 - 42.9895110 0.0278549 - 16.7591690 0.0891202 - 7.5268760 0.2067340 - 3.6452530 0.3649067 - 1.7903200 0.5124487 - 0.8470070 0.5778962 - 0.3722610 0.4493234 - 0.1495940 0.1299875 -P 10 1.00 - 559.2593190 0.0005594 - 135.6639700 0.0048435 - 42.9895110 0.0252494 - 16.7591690 0.0818580 - 7.5268760 0.2098889 - 3.6452530 0.4372718 - 1.7903200 0.3932896 - 0.8470070 -0.2421432 - 0.3722610 -0.6810939 - 0.1495940 -0.2831590 -D 7 1.00 - 24.3527310 0.0120698 - 12.1763050 0.0249500 - 6.0881220 0.1501837 - 3.0440460 0.4542005 - 1.5220150 0.7208542 - 0.7610040 0.4573332 - 0.3805000 0.2039464 +NE 0 +S 15 1.0 + 312544.687300 0.0000106 + 50787.706920 0.0000778 + 11399.442970 0.0004237 + 3219.293994 0.0017529 + 1067.066366 0.0060636 + 395.014065 0.0181540 + 157.907128 0.0468455 + 66.708968 0.0974566 + 29.385917 0.1384550 + 13.375388 0.0740060 + 6.235797 -0.0030151 + 2.941545 0.2580262 + 1.376626 0.6259235 + 0.619667 0.6779816 + 0.256177 0.2127571 +S 15 1.0 + 312544.687300 0.0000295 + 50787.706920 0.0002163 + 11399.442970 0.0011790 + 3219.293994 0.0048850 + 1067.066366 0.0169807 + 395.014065 0.0514340 + 157.907128 0.1366386 + 66.708968 0.3041176 + 29.385917 0.5197335 + 13.375388 0.5553849 + 6.235797 0.2401261 + 2.941545 -0.1121701 + 1.376626 -0.3201745 + 0.619667 -0.3500175 + 0.256177 -0.1097327 +S 15 1.0 + 312544.687300 0.0000036 + 50787.706920 0.0000266 + 11399.442970 0.0001453 + 3219.293994 0.0006037 + 1067.066366 0.0021116 + 395.014065 0.0065082 + 157.907128 0.0179719 + 66.708968 0.0435219 + 29.385917 0.0884961 + 13.375388 0.1421050 + 6.235797 0.0729318 + 2.941545 -0.5022446 + 1.376626 -0.5471105 + 0.619667 0.5171166 + 0.256177 0.3813162 +P 10 1.0 + 559.259319 0.0006302 + 135.663970 0.0054278 + 42.989511 0.0278549 + 16.759169 0.0891202 + 7.526876 0.2067340 + 3.645253 0.3649067 + 1.790320 0.5124487 + 0.847007 0.5778962 + 0.372261 0.4493234 + 0.149594 0.1299875 +P 10 1.0 + 559.259319 0.0005594 + 135.663970 0.0048435 + 42.989511 0.0252494 + 16.759169 0.0818580 + 7.526876 0.2098889 + 3.645253 0.4372718 + 1.790320 0.3932896 + 0.847007 -0.2421432 + 0.372261 -0.6810939 + 0.149594 -0.2831590 +D 7 1.0 + 24.352731 0.0120698 + 12.176305 0.0249500 + 6.088122 0.1501837 + 3.044046 0.4542005 + 1.522015 0.7208542 + 0.761004 0.4573332 + 0.380500 0.2039464 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/N_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/N_FANO-DZ_gaussian.txt index 3fb8642..9b82832 100644 --- a/FANO-NZ/FANO-DZ/gaussian/N_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/N_FANO-DZ_gaussian.txt @@ -1,80 +1,78 @@ ! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -N 0 -S 14 1.00 - 73027.0995300 0.0000861 - 13006.9357000 0.0005565 - 3085.0052020 0.0028746 - 902.4964980 0.0114056 - 306.8769050 0.0380392 - 115.9661650 0.1089295 - 47.1153690 0.2648738 - 20.0894380 0.5127249 - 8.8297390 0.6836002 - 3.9426890 0.4263029 - 1.7639150 0.0562035 - 0.7781490 -0.0178354 - 0.3315040 -0.0292326 - 0.1325480 -0.0113544 -S 14 1.00 - 73027.0995300 0.0000127 - 13006.9357000 0.0000824 - 3085.0052020 0.0004259 - 902.4964980 0.0016970 - 306.8769050 0.0057192 - 115.9661650 0.0168171 - 47.1153690 0.0432958 - 20.0894380 0.0949091 - 8.8297390 0.1687003 - 3.9426890 0.1808815 - 1.7639150 -0.0795995 - 0.7781490 -0.5388887 - 0.3315040 -0.7343445 - 0.1325480 -0.3026917 -S 14 1.00 - 73027.0995300 0.0000081 - 13006.9357000 0.0000530 - 3085.0052020 0.0002717 - 902.4964980 0.0010962 - 306.8769050 0.0036387 - 115.9661650 0.0109600 - 47.1153690 0.0276608 - 20.0894380 0.0633387 - 8.8297390 0.1091879 - 3.9426890 0.1477906 - 1.7639150 -0.2401707 - 0.7781490 -0.7222937 - 0.3315040 0.2466300 - 0.1325480 0.5666638 -P 9 1.00 - 151.4935990 0.0014016 - 40.9598840 0.0089248 - 14.4370110 0.0361072 - 5.8532440 0.1088272 - 2.5531790 0.2647524 - 1.1595980 0.4758313 - 0.5359910 0.6036089 - 0.2429480 0.5381675 - 0.1001280 0.1905101 -P 9 1.00 - 151.4935990 0.0010787 - 40.9598840 0.0070709 - 14.4370110 0.0274723 - 5.8532440 0.0804627 - 2.5531790 0.2320473 - 1.1595980 0.5961968 - 0.5359910 0.1862449 - 0.2429480 -0.3231860 - 0.1001280 -0.6665486 -D 6 1.00 - 11.6127850 0.0072799 - 5.3516530 0.0277046 - 2.4662640 0.1646585 - 1.1365570 0.5873112 - 0.5237720 0.6803181 - 0.2413760 0.4053391 +N 0 +S 14 1.0 + 73027.099530 0.0000861 + 13006.935700 0.0005565 + 3085.005202 0.0028746 + 902.496498 0.0114056 + 306.876905 0.0380392 + 115.966165 0.1089295 + 47.115369 0.2648738 + 20.089438 0.5127249 + 8.829739 0.6836002 + 3.942689 0.4263029 + 1.763915 0.0562035 + 0.778149 -0.0178354 + 0.331504 -0.0292326 + 0.132548 -0.0113544 +S 14 1.0 + 73027.099530 0.0000127 + 13006.935700 0.0000824 + 3085.005202 0.0004259 + 902.496498 0.0016970 + 306.876905 0.0057192 + 115.966165 0.0168171 + 47.115369 0.0432958 + 20.089438 0.0949091 + 8.829739 0.1687003 + 3.942689 0.1808815 + 1.763915 -0.0795995 + 0.778149 -0.5388887 + 0.331504 -0.7343445 + 0.132548 -0.3026917 +S 14 1.0 + 73027.099530 0.0000081 + 13006.935700 0.0000530 + 3085.005202 0.0002717 + 902.496498 0.0010962 + 306.876905 0.0036387 + 115.966165 0.0109600 + 47.115369 0.0276608 + 20.089438 0.0633387 + 8.829739 0.1091879 + 3.942689 0.1477906 + 1.763915 -0.2401707 + 0.778149 -0.7222937 + 0.331504 0.2466300 + 0.132548 0.5666638 +P 9 1.0 + 151.493599 0.0014016 + 40.959884 0.0089248 + 14.437011 0.0361072 + 5.853244 0.1088272 + 2.553179 0.2647524 + 1.159598 0.4758313 + 0.535991 0.6036089 + 0.242948 0.5381675 + 0.100128 0.1905101 +P 9 1.0 + 151.493599 0.0010787 + 40.959884 0.0070709 + 14.437011 0.0274723 + 5.853244 0.0804627 + 2.553179 0.2320473 + 1.159598 0.5961968 + 0.535991 0.1862449 + 0.242948 -0.3231860 + 0.100128 -0.6665486 +D 6 1.0 + 11.612785 0.0072799 + 5.351653 0.0277046 + 2.466264 0.1646585 + 1.136557 0.5873112 + 0.523772 0.6803181 + 0.241376 0.4053391 **** diff --git a/FANO-NZ/FANO-DZ/gaussian/O_FANO-DZ_gaussian.txt b/FANO-NZ/FANO-DZ/gaussian/O_FANO-DZ_gaussian.txt index 74b5f27..d7013de 100644 --- a/FANO-NZ/FANO-DZ/gaussian/O_FANO-DZ_gaussian.txt +++ b/FANO-NZ/FANO-DZ/gaussian/O_FANO-DZ_gaussian.txt @@ -1,80 +1,78 @@ ! FANO-DZ - Frozen Atomic Natural Orbital- Double Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -O 0 -S 14 1.00 - 104579.4181000 0.0000774 - 18684.8305100 0.0005020 - 4378.1467270 0.0026527 - 1261.9243590 0.0107314 - 424.7376670 0.0361369 - 160.1031240 0.1034337 - 65.3713900 0.2512464 - 28.1512460 0.4901427 - 12.5101940 0.6786310 - 5.6307800 0.4655847 - 2.5226990 0.0785387 - 1.1051140 -0.0153977 - 0.4639490 -0.0261916 - 0.1822140 -0.0103902 -S 14 1.00 - 104579.4181000 0.0000119 - 18684.8305100 0.0000770 - 4378.1467270 0.0004068 - 1261.9243590 0.0016539 - 424.7376670 0.0056181 - 160.1031240 0.0165218 - 65.3713900 0.0422938 - 28.1512460 0.0930722 - 12.5101940 0.1669202 - 5.6307800 0.1896226 - 2.5226990 -0.0556710 - 1.1051140 -0.5241530 - 0.4639490 -0.7471932 - 0.1822140 -0.2988124 -S 14 1.00 - 104579.4181000 0.0000073 - 18684.8305100 0.0000475 - 4378.1467270 0.0002495 - 1261.9243590 0.0010244 - 424.7376670 0.0034386 - 160.1031240 0.0103203 - 65.3713900 0.0260125 - 28.1512460 0.0596369 - 12.5101940 0.1052923 - 5.6307800 0.1502915 - 2.5226990 -0.1937410 - 1.1051140 -0.7498003 - 0.4639490 0.2575908 - 0.1822140 0.5439524 -P 9 1.00 - 210.1733900 0.0013664 - 53.0845510 0.0100475 - 17.7582670 0.0433518 - 7.1069530 0.1273811 - 3.1274870 0.2914642 - 1.4158030 0.4960115 - 0.6280210 0.6205979 - 0.2647890 0.4950932 - 0.1048590 0.1433668 -P 9 1.00 - 210.1733900 0.0011643 - 53.0845510 0.0086250 - 17.7582670 0.0372816 - 7.1069530 0.1084991 - 3.1274870 0.3113215 - 1.4158030 0.5715529 - 0.6280210 0.0092096 - 0.2647890 -0.6151437 - 0.1048590 -0.4297464 -D 6 1.00 - 14.6114160 0.0095546 - 6.7001590 0.0343920 - 3.0724010 0.2074507 - 1.4088690 0.6425146 - 0.6460460 0.6576428 - 0.2962490 0.3322214 +O 0 +S 14 1.0 + 104579.418100 0.0000774 + 18684.830510 0.0005020 + 4378.146727 0.0026527 + 1261.924359 0.0107314 + 424.737667 0.0361369 + 160.103124 0.1034337 + 65.371390 0.2512464 + 28.151246 0.4901427 + 12.510194 0.6786310 + 5.630780 0.4655847 + 2.522699 0.0785387 + 1.105114 -0.0153977 + 0.463949 -0.0261916 + 0.182214 -0.0103902 +S 14 1.0 + 104579.418100 0.0000119 + 18684.830510 0.0000770 + 4378.146727 0.0004068 + 1261.924359 0.0016539 + 424.737667 0.0056181 + 160.103124 0.0165218 + 65.371390 0.0422938 + 28.151246 0.0930722 + 12.510194 0.1669202 + 5.630780 0.1896226 + 2.522699 -0.0556710 + 1.105114 -0.5241530 + 0.463949 -0.7471932 + 0.182214 -0.2988124 +S 14 1.0 + 104579.418100 0.0000073 + 18684.830510 0.0000475 + 4378.146727 0.0002495 + 1261.924359 0.0010244 + 424.737667 0.0034386 + 160.103124 0.0103203 + 65.371390 0.0260125 + 28.151246 0.0596369 + 12.510194 0.1052923 + 5.630780 0.1502915 + 2.522699 -0.1937410 + 1.105114 -0.7498003 + 0.463949 0.2575908 + 0.182214 0.5439524 +P 9 1.0 + 210.173390 0.0013664 + 53.084551 0.0100475 + 17.758267 0.0433518 + 7.106953 0.1273811 + 3.127487 0.2914642 + 1.415803 0.4960115 + 0.628021 0.6205979 + 0.264789 0.4950932 + 0.104859 0.1433668 +P 9 1.0 + 210.173390 0.0011643 + 53.084551 0.0086250 + 17.758267 0.0372816 + 7.106953 0.1084991 + 3.127487 0.3113215 + 1.415803 0.5715529 + 0.628021 0.0092096 + 0.264789 -0.6151437 + 0.104859 -0.4297464 +D 6 1.0 + 14.611416 0.0095546 + 6.700159 0.0343920 + 3.072401 0.2074507 + 1.408869 0.6425146 + 0.646046 0.6576428 + 0.296249 0.3322214 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/B_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/B_FANO-QZ_gaussian.txt index 72f663d..fce4fda 100644 --- a/FANO-NZ/FANO-QZ/gaussian/B_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/B_FANO-QZ_gaussian.txt @@ -1,154 +1,152 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -B 0 -S 14 1.00 - 33713.2090900 0.0000969 - 5944.1469550 0.0006365 - 1398.4465480 0.0033100 - 408.4840030 0.0130585 - 139.7224310 0.0427378 - 53.4151770 0.1186584 - 22.0062560 0.2776099 - 9.5014400 0.5176670 - 4.2096900 0.6781401 - 1.8837970 0.4191816 - 0.8409510 0.0534040 - 0.3705840 -0.0088276 - 0.1595430 -0.0174374 - 0.0663110 -0.0066536 -S 14 1.00 - 33713.2090900 0.0000139 - 5944.1469550 0.0000911 - 1398.4465480 0.0004742 - 408.4840030 0.0018794 - 139.7224310 0.0062080 - 53.4151770 0.0176819 - 22.0062560 0.0434925 - 9.5014400 0.0907642 - 4.2096900 0.1565133 - 1.8837970 0.1792387 - 0.8409510 -0.0423788 - 0.3705840 -0.5007890 - 0.1595430 -0.7622621 - 0.0663110 -0.3150608 -S 14 1.00 - 33713.2090900 0.0000083 - 5944.1469550 0.0000551 - 1398.4465480 0.0002838 - 408.4840030 0.0011410 - 139.7224310 0.0037074 - 53.4151770 0.0108965 - 22.0062560 0.0262823 - 9.5014400 0.0581135 - 4.2096900 0.0942056 - 1.8837970 0.1469322 - 0.8409510 -0.1951643 - 0.3705840 -0.7628532 - 0.1595430 0.2901479 - 0.0663110 0.5109936 -S 14 1.00 - 33713.2090900 0.0000056 - 5944.1469550 0.0000378 - 1398.4465480 0.0001899 - 408.4840030 0.0007926 - 139.7224310 0.0024784 - 53.4151770 0.0079301 - 22.0062560 0.0186310 - 9.5014400 0.0460571 - 4.2096900 0.0640337 - 1.8837970 0.1236577 - 0.8409510 -0.5732022 - 0.3705840 0.1117650 - 0.1595430 0.6182322 - 0.0663110 -0.5047843 -S 14 1.00 - 33713.2090900 0.0000016 - 5944.1469550 0.0000075 - 1398.4465480 0.0000627 - 408.4840030 0.0001285 - 139.7224310 0.0010291 - 53.4151770 0.0011992 - 22.0062560 0.0119650 - 9.5014400 0.0022251 - 4.2096900 0.0506220 - 1.8837970 -0.0671861 - 0.8409510 -0.3807379 - 0.3705840 0.7660287 - 0.1595430 -0.4494901 - 0.0663110 0.2428375 -P 8 1.00 - 55.5985150 0.0020086 - 12.5957260 0.0156263 - 3.9252440 0.0646204 - 1.4127370 0.2075692 - 0.5524420 0.4700048 - 0.2327110 0.6433904 - 0.1037760 0.5388558 - 0.0448880 0.1651352 -P 8 1.00 - 55.5985150 0.0017813 - 12.5957260 0.0137498 - 3.9252440 0.0506776 - 1.4127370 0.1544731 - 0.5524420 0.6015101 - 0.2327110 0.7335476 - 0.1037760 0.2341586 - 0.0448880 -0.1365318 -P 8 1.00 - 55.5985150 0.0007913 - 12.5957260 0.0062494 - 3.9252440 0.0222719 - 1.4127370 0.0758263 - 0.5524420 0.4156673 - 0.2327110 -0.0099973 - 0.1037760 -0.1827261 - 0.0448880 -0.8873819 -P 8 1.00 - 55.5985150 0.0008323 - 12.5957260 0.0102565 - 3.9252440 0.0239363 - 1.4127370 0.1772710 - 0.5524420 0.3098986 - 0.2327110 -0.2235486 - 0.1037760 -0.6317913 - 0.0448880 0.6501729 -D 6 1.00 - 3.6455150 0.0122038 - 1.7449540 0.0373810 - 0.8352350 0.2651468 - 0.3997920 0.6768987 - 0.1913630 0.6321608 - 0.0915980 0.2652015 -D 6 1.00 - 3.6455150 -0.0062663 - 1.7449540 -0.0248672 - 0.8352350 0.6625073 - 0.3997920 0.3301854 - 0.1913630 -0.5769520 - 0.0915980 -0.3442825 -D 6 1.00 - 3.6455150 -0.0030301 - 1.7449540 0.2398938 - 0.8352350 0.4638478 - 0.3997920 -0.7765023 - 0.1913630 0.0756739 - 0.0915980 0.3443902 -F 4 1.00 - 1.7568920 0.0199075 - 0.8872750 0.3881118 - 0.4480970 0.6792141 - 0.2263000 0.6226084 -F 4 1.00 - 1.7568920 0.0451652 - 0.8872750 0.7283662 - 0.4480970 0.0065425 - 0.2263000 -0.6836666 -G 3 1.00 - 1.6104090 0.0740100 - 0.7332410 0.7652107 - 0.3338550 0.6395116 +B 0 +S 14 1.0 + 33713.209090 0.0000969 + 5944.146955 0.0006365 + 1398.446548 0.0033100 + 408.484003 0.0130585 + 139.722431 0.0427378 + 53.415177 0.1186584 + 22.006256 0.2776099 + 9.501440 0.5176670 + 4.209690 0.6781401 + 1.883797 0.4191816 + 0.840951 0.0534040 + 0.370584 -0.0088276 + 0.159543 -0.0174374 + 0.066311 -0.0066536 +S 14 1.0 + 33713.209090 0.0000139 + 5944.146955 0.0000911 + 1398.446548 0.0004742 + 408.484003 0.0018794 + 139.722431 0.0062080 + 53.415177 0.0176819 + 22.006256 0.0434925 + 9.501440 0.0907642 + 4.209690 0.1565133 + 1.883797 0.1792387 + 0.840951 -0.0423788 + 0.370584 -0.5007890 + 0.159543 -0.7622621 + 0.066311 -0.3150608 +S 14 1.0 + 33713.209090 0.0000083 + 5944.146955 0.0000551 + 1398.446548 0.0002838 + 408.484003 0.0011410 + 139.722431 0.0037074 + 53.415177 0.0108965 + 22.006256 0.0262823 + 9.501440 0.0581135 + 4.209690 0.0942056 + 1.883797 0.1469322 + 0.840951 -0.1951643 + 0.370584 -0.7628532 + 0.159543 0.2901479 + 0.066311 0.5109936 +S 14 1.0 + 33713.209090 0.0000056 + 5944.146955 0.0000378 + 1398.446548 0.0001899 + 408.484003 0.0007926 + 139.722431 0.0024784 + 53.415177 0.0079301 + 22.006256 0.0186310 + 9.501440 0.0460571 + 4.209690 0.0640337 + 1.883797 0.1236577 + 0.840951 -0.5732022 + 0.370584 0.1117650 + 0.159543 0.6182322 + 0.066311 -0.5047843 +S 14 1.0 + 33713.209090 0.0000016 + 5944.146955 0.0000075 + 1398.446548 0.0000627 + 408.484003 0.0001285 + 139.722431 0.0010291 + 53.415177 0.0011992 + 22.006256 0.0119650 + 9.501440 0.0022251 + 4.209690 0.0506220 + 1.883797 -0.0671861 + 0.840951 -0.3807379 + 0.370584 0.7660287 + 0.159543 -0.4494901 + 0.066311 0.2428375 +P 8 1.0 + 55.598515 0.0020086 + 12.595726 0.0156263 + 3.925244 0.0646204 + 1.412737 0.2075692 + 0.552442 0.4700048 + 0.232711 0.6433904 + 0.103776 0.5388558 + 0.044888 0.1651352 +P 8 1.0 + 55.598515 0.0017813 + 12.595726 0.0137498 + 3.925244 0.0506776 + 1.412737 0.1544731 + 0.552442 0.6015101 + 0.232711 0.7335476 + 0.103776 0.2341586 + 0.044888 -0.1365318 +P 8 1.0 + 55.598515 0.0007913 + 12.595726 0.0062494 + 3.925244 0.0222719 + 1.412737 0.0758263 + 0.552442 0.4156673 + 0.232711 -0.0099973 + 0.103776 -0.1827261 + 0.044888 -0.8873819 +P 8 1.0 + 55.598515 0.0008323 + 12.595726 0.0102565 + 3.925244 0.0239363 + 1.412737 0.1772710 + 0.552442 0.3098986 + 0.232711 -0.2235486 + 0.103776 -0.6317913 + 0.044888 0.6501729 +D 6 1.0 + 3.645515 0.0122038 + 1.744954 0.0373810 + 0.835235 0.2651468 + 0.399792 0.6768987 + 0.191363 0.6321608 + 0.091598 0.2652015 +D 6 1.0 + 3.645515 -0.0062663 + 1.744954 -0.0248672 + 0.835235 0.6625073 + 0.399792 0.3301854 + 0.191363 -0.5769520 + 0.091598 -0.3442825 +D 6 1.0 + 3.645515 -0.0030301 + 1.744954 0.2398938 + 0.835235 0.4638478 + 0.399792 -0.7765023 + 0.191363 0.0756739 + 0.091598 0.3443902 +F 4 1.0 + 1.756892 0.0199075 + 0.887275 0.3881118 + 0.448097 0.6792141 + 0.226300 0.6226084 +F 4 1.0 + 1.756892 0.0451652 + 0.887275 0.7283662 + 0.448097 0.0065425 + 0.226300 -0.6836666 +G 3 1.0 + 1.610409 0.0740100 + 0.733241 0.7652107 + 0.333855 0.6395116 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/C_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/C_FANO-QZ_gaussian.txt index 55cb843..68e8a58 100644 --- a/FANO-NZ/FANO-QZ/gaussian/C_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/C_FANO-QZ_gaussian.txt @@ -1,157 +1,155 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -C 0 -S 14 1.00 - 50386.7510900 0.0000934 - 8819.2373630 0.0006154 - 2086.7321560 0.0031621 - 612.8795870 0.0124403 - 209.4234020 0.0411252 - 79.3863770 0.1168228 - 32.2752830 0.2802431 - 13.7491780 0.5308248 - 6.0385850 0.6810579 - 2.7005220 0.3969034 - 1.2150470 0.0455190 - 0.5418380 -0.0125534 - 0.2344430 -0.0226724 - 0.0954250 -0.0083165 -S 14 1.00 - 50386.7510900 0.0000139 - 8819.2373630 0.0000915 - 2086.7321560 0.0004703 - 612.8795870 0.0018585 - 209.4234020 0.0062066 - 79.3863770 0.0181043 - 32.2752830 0.0459208 - 13.7491780 0.0984414 - 6.0385850 0.1698311 - 2.7005220 0.1770090 - 1.2150470 -0.0838538 - 0.5418380 -0.5308223 - 0.2344430 -0.7427827 - 0.0954250 -0.2951711 -S 14 1.00 - 50386.7510900 0.0000086 - 8819.2373630 0.0000568 - 2086.7321560 0.0002901 - 612.8795870 0.0011585 - 209.4234020 0.0038228 - 79.3863770 0.0114048 - 32.2752830 0.0285736 - 13.7491780 0.0638623 - 6.0385850 0.1078515 - 2.7005220 0.1442426 - 1.2150470 -0.2565399 - 0.5418380 -0.7290224 - 0.2344430 0.3065725 - 0.0954250 0.5208148 -S 14 1.00 - 50386.7510900 0.0000056 - 8819.2373630 0.0000375 - 2086.7321560 0.0001910 - 612.8795870 0.0007690 - 209.4234020 0.0025366 - 79.3863770 0.0077970 - 32.2752830 0.0202159 - 13.7491780 0.0468917 - 6.0385850 0.0828557 - 2.7005220 0.0908409 - 1.2150470 -0.6064234 - 0.5418380 0.1916865 - 0.2344430 0.5794554 - 0.0954250 -0.4918800 -S 14 1.00 - 50386.7510900 0.0000030 - 8819.2373630 0.0000141 - 2086.7321560 0.0001145 - 612.8795870 0.0002335 - 209.4234020 0.0018058 - 79.3863770 0.0018132 - 32.2752830 0.0187119 - 13.7491780 0.0021735 - 6.0385850 0.1134263 - 2.7005220 -0.1771451 - 1.2150470 -0.2431160 - 0.5418380 0.6903571 - 0.2344430 -0.5943428 - 0.0954250 0.2577808 -P 8 1.00 - 83.1513210 0.0021274 - 19.5924490 0.0166142 - 6.0476250 0.0734270 - 2.1892240 0.2282381 - 0.8700640 0.4839788 - 0.3648050 0.6479795 - 0.1562410 0.5172421 - 0.0654550 0.1434680 -P 8 1.00 - 83.1513210 0.0018118 - 19.5924490 0.0138614 - 6.0476250 0.0555838 - 2.1892240 0.1654087 - 0.8700640 0.6371340 - 0.3648050 0.6241665 - 0.1562410 0.1099289 - 0.0654550 -0.4021779 -P 8 1.00 - 83.1513210 0.0009433 - 19.5924490 0.0080271 - 6.0476250 0.0332357 - 2.1892240 0.1298832 - 0.8700640 0.3887214 - 0.3648050 -0.1875256 - 0.1562410 -0.5998300 - 0.0654550 -0.6602228 -P 8 1.00 - 83.1513210 0.0011754 - 19.5924490 0.0127233 - 6.0476250 0.0435256 - 2.1892240 0.2318902 - 0.8700640 0.2680426 - 0.3648050 -0.2856108 - 0.1562410 -0.5382131 - 0.0654550 0.7078669 -D 6 1.00 - 5.2360130 0.0170162 - 2.5791440 0.0514396 - 1.2704290 0.2818154 - 0.6257850 0.6665221 - 0.3082480 0.6067801 - 0.1518360 0.3243620 -D 6 1.00 - 5.2360130 0.0131308 - 2.5791440 0.0619977 - 1.2704290 0.6803413 - 0.6257850 0.2815682 - 0.3082480 -0.5274367 - 0.1518360 -0.4191055 -D 6 1.00 - 5.2360130 0.0034995 - 2.5791440 0.2947006 - 1.2704290 0.3915393 - 0.6257850 -0.7726300 - 0.3082480 0.0312748 - 0.1518360 0.4023692 -F 5 1.00 - 4.8000000 0.0110905 - 2.4000000 0.0482436 - 1.2000000 0.4945979 - 0.6000000 0.7089697 - 0.3000000 0.5002843 -F 5 1.00 - 4.8000000 -0.0204378 - 2.4000000 0.2264658 - 1.2000000 0.7098712 - 0.6000000 -0.1819649 - 0.3000000 -0.6413011 -G 4 1.00 - 2.9555240 0.0174571 - 1.5028790 0.4512965 - 0.7642110 0.7939631 - 0.3886000 0.4070004 +C 0 +S 14 1.0 + 50386.751090 0.0000934 + 8819.237363 0.0006154 + 2086.732156 0.0031621 + 612.879587 0.0124403 + 209.423402 0.0411252 + 79.386377 0.1168228 + 32.275283 0.2802431 + 13.749178 0.5308248 + 6.038585 0.6810579 + 2.700522 0.3969034 + 1.215047 0.0455190 + 0.541838 -0.0125534 + 0.234443 -0.0226724 + 0.095425 -0.0083165 +S 14 1.0 + 50386.751090 0.0000139 + 8819.237363 0.0000915 + 2086.732156 0.0004703 + 612.879587 0.0018585 + 209.423402 0.0062066 + 79.386377 0.0181043 + 32.275283 0.0459208 + 13.749178 0.0984414 + 6.038585 0.1698311 + 2.700522 0.1770090 + 1.215047 -0.0838538 + 0.541838 -0.5308223 + 0.234443 -0.7427827 + 0.095425 -0.2951711 +S 14 1.0 + 50386.751090 0.0000086 + 8819.237363 0.0000568 + 2086.732156 0.0002901 + 612.879587 0.0011585 + 209.423402 0.0038228 + 79.386377 0.0114048 + 32.275283 0.0285736 + 13.749178 0.0638623 + 6.038585 0.1078515 + 2.700522 0.1442426 + 1.215047 -0.2565399 + 0.541838 -0.7290224 + 0.234443 0.3065725 + 0.095425 0.5208148 +S 14 1.0 + 50386.751090 0.0000056 + 8819.237363 0.0000375 + 2086.732156 0.0001910 + 612.879587 0.0007690 + 209.423402 0.0025366 + 79.386377 0.0077970 + 32.275283 0.0202159 + 13.749178 0.0468917 + 6.038585 0.0828557 + 2.700522 0.0908409 + 1.215047 -0.6064234 + 0.541838 0.1916865 + 0.234443 0.5794554 + 0.095425 -0.4918800 +S 14 1.0 + 50386.751090 0.0000030 + 8819.237363 0.0000141 + 2086.732156 0.0001145 + 612.879587 0.0002335 + 209.423402 0.0018058 + 79.386377 0.0018132 + 32.275283 0.0187119 + 13.749178 0.0021735 + 6.038585 0.1134263 + 2.700522 -0.1771451 + 1.215047 -0.2431160 + 0.541838 0.6903571 + 0.234443 -0.5943428 + 0.095425 0.2577808 +P 8 1.0 + 83.151321 0.0021274 + 19.592449 0.0166142 + 6.047625 0.0734270 + 2.189224 0.2282381 + 0.870064 0.4839788 + 0.364805 0.6479795 + 0.156241 0.5172421 + 0.065455 0.1434680 +P 8 1.0 + 83.151321 0.0018118 + 19.592449 0.0138614 + 6.047625 0.0555838 + 2.189224 0.1654087 + 0.870064 0.6371340 + 0.364805 0.6241665 + 0.156241 0.1099289 + 0.065455 -0.4021779 +P 8 1.0 + 83.151321 0.0009433 + 19.592449 0.0080271 + 6.047625 0.0332357 + 2.189224 0.1298832 + 0.870064 0.3887214 + 0.364805 -0.1875256 + 0.156241 -0.5998300 + 0.065455 -0.6602228 +P 8 1.0 + 83.151321 0.0011754 + 19.592449 0.0127233 + 6.047625 0.0435256 + 2.189224 0.2318902 + 0.870064 0.2680426 + 0.364805 -0.2856108 + 0.156241 -0.5382131 + 0.065455 0.7078669 +D 6 1.0 + 5.236013 0.0170162 + 2.579144 0.0514396 + 1.270429 0.2818154 + 0.625785 0.6665221 + 0.308248 0.6067801 + 0.151836 0.3243620 +D 6 1.0 + 5.236013 0.0131308 + 2.579144 0.0619977 + 1.270429 0.6803413 + 0.625785 0.2815682 + 0.308248 -0.5274367 + 0.151836 -0.4191055 +D 6 1.0 + 5.236013 0.0034995 + 2.579144 0.2947006 + 1.270429 0.3915393 + 0.625785 -0.7726300 + 0.308248 0.0312748 + 0.151836 0.4023692 +F 5 1.0 + 4.800000 0.0110905 + 2.400000 0.0482436 + 1.200000 0.4945979 + 0.600000 0.7089697 + 0.300000 0.5002843 +F 5 1.0 + 4.800000 -0.0204378 + 2.400000 0.2264658 + 1.200000 0.7098712 + 0.600000 -0.1819649 + 0.300000 -0.6413011 +G 4 1.0 + 2.955524 0.0174571 + 1.502879 0.4512965 + 0.764211 0.7939631 + 0.388600 0.4070004 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/F_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/F_FANO-QZ_gaussian.txt index 259b72e..d3fc056 100644 --- a/FANO-NZ/FANO-QZ/gaussian/F_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/F_FANO-QZ_gaussian.txt @@ -1,171 +1,169 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -F 0 -S 14 1.00 - 121062.9455000 0.0000921 - 19158.1818200 0.0006883 - 4354.8273930 0.0036045 - 1271.9945510 0.0140176 - 439.6281120 0.0451112 - 169.5883900 0.1248795 - 70.2021160 0.2935847 - 30.4131360 0.5464534 - 13.5736060 0.6745756 - 6.1708230 0.3736873 - 2.8241810 0.0420379 - 1.2790870 -0.0150644 - 0.5577800 -0.0243646 - 0.2244360 -0.0086441 -S 14 1.00 - 121062.9455000 0.0000148 - 19158.1818200 0.0001105 - 4354.8273930 0.0005792 - 1271.9945510 0.0022640 - 439.6281120 0.0073734 - 169.5883900 0.0210451 - 70.2021160 0.0527382 - 30.4131360 0.1130121 - 13.5736060 0.1893789 - 6.1708230 0.1697355 - 2.8241810 -0.1370043 - 1.2790870 -0.5650205 - 0.5577800 -0.7156708 - 0.2244360 -0.2628052 -S 14 1.00 - 121062.9455000 0.0000089 - 19158.1818200 0.0000670 - 4354.8273930 0.0003495 - 1271.9945510 0.0013758 - 439.6281120 0.0044466 - 169.5883900 0.0128938 - 70.2021160 0.0320670 - 30.4131360 0.0710594 - 13.5736060 0.1218620 - 6.1708230 0.1347683 - 2.8241810 -0.3297330 - 1.2790870 -0.6910919 - 0.5577800 0.3843896 - 0.2244360 0.4760611 -S 14 1.00 - 121062.9455000 0.0000055 - 19158.1818200 0.0000412 - 4354.8273930 0.0002166 - 1271.9945510 0.0008467 - 439.6281120 0.0027901 - 169.5883900 0.0080918 - 70.2021160 0.0213527 - 30.4131360 0.0474612 - 13.5736060 0.0986591 - 6.1708230 0.0603676 - 2.8241810 -0.6838183 - 1.2790870 0.4014076 - 0.5577800 0.4133813 - 0.2244360 -0.4292086 -S 14 1.00 - 121062.9455000 0.0000035 - 19158.1818200 0.0000187 - 4354.8273930 0.0001532 - 1271.9945510 0.0002965 - 439.6281120 0.0023845 - 169.5883900 0.0017132 - 70.2021160 0.0230761 - 30.4131360 0.0000840 - 13.5736060 0.1671988 - 6.1708230 -0.3154962 - 2.8241810 -0.0841218 - 1.2790870 0.6150290 - 0.5577800 -0.6409483 - 0.2244360 0.2753427 -P 10 1.00 - 354.5944870 0.0008764 - 94.0585850 0.0061813 - 32.2929880 0.0274322 - 13.3804240 0.0802137 - 6.2322060 0.1847667 - 3.0524980 0.3439764 - 1.4850400 0.5135391 - 0.6880770 0.5983117 - 0.2971260 0.4515944 - 0.1200610 0.1211566 -P 10 1.00 - 354.5944870 0.0007646 - 94.0585850 0.0054083 - 32.2929880 0.0243714 - 13.3804240 0.0710079 - 6.2322060 0.1787299 - 3.0524980 0.4091166 - 1.4850400 0.4547729 - 0.6880770 -0.2073505 - 0.2971260 -0.6699464 - 0.1200610 -0.3104392 -P 10 1.00 - 354.5944870 0.0006986 - 94.0585850 0.0051621 - 32.2929880 0.0246353 - 13.3804240 0.0769198 - 6.2322060 0.2260825 - 3.0524980 0.4071483 - 1.4850400 -0.4005649 - 0.6880770 -0.6134015 - 0.2971260 0.1589883 - 0.1200610 0.4632228 -P 10 1.00 - 354.5944870 0.0007699 - 94.0585850 0.0047686 - 32.2929880 0.0285558 - 13.3804240 0.0708621 - 6.2322060 0.3080027 - 3.0524980 0.0816343 - 1.4850400 -0.4694022 - 0.6880770 0.2443834 - 0.2971260 0.6257784 - 0.1200610 -0.4700529 -D 7 1.00 - 15.9373320 0.0171498 - 8.1649290 0.0313011 - 4.1830130 0.1939332 - 2.1430190 0.5010858 - 1.0979000 0.7080913 - 0.5624700 0.4188931 - 0.2881620 0.1821107 -D 7 1.00 - 15.9373320 0.0199395 - 8.1649290 0.0553829 - 4.1830130 0.4055435 - 2.1430190 0.6296390 - 1.0979000 -0.1992590 - 0.5624700 -0.5229877 - 0.2881620 -0.3498630 -D 7 1.00 - 15.9373320 0.0222081 - 8.1649290 0.1047391 - 4.1830130 0.6052508 - 2.1430190 -0.3316672 - 1.0979000 -0.5689714 - 0.5624700 0.2442905 - 0.2881620 0.3588852 -F 6 1.00 - 15.5002220 0.0039473 - 7.8798490 0.0299023 - 4.0058790 0.2237411 - 2.0364690 0.6923604 - 1.0352800 0.6017837 - 0.5263050 0.3279080 -F 6 1.00 - 15.5002220 0.0144103 - 7.8798490 0.0678401 - 4.0058790 0.6060118 - 2.0364690 0.3786984 - 1.0352800 -0.4397694 - 0.5263050 -0.5395648 -G 5 1.00 - 10.3167310 0.0148234 - 5.2917960 0.1352926 - 2.7143380 0.6339900 - 1.3922750 0.6768477 - 0.7141440 0.3484394 +F 0 +S 14 1.0 + 121062.945500 0.0000921 + 19158.181820 0.0006883 + 4354.827393 0.0036045 + 1271.994551 0.0140176 + 439.628112 0.0451112 + 169.588390 0.1248795 + 70.202116 0.2935847 + 30.413136 0.5464534 + 13.573606 0.6745756 + 6.170823 0.3736873 + 2.824181 0.0420379 + 1.279087 -0.0150644 + 0.557780 -0.0243646 + 0.224436 -0.0086441 +S 14 1.0 + 121062.945500 0.0000148 + 19158.181820 0.0001105 + 4354.827393 0.0005792 + 1271.994551 0.0022640 + 439.628112 0.0073734 + 169.588390 0.0210451 + 70.202116 0.0527382 + 30.413136 0.1130121 + 13.573606 0.1893789 + 6.170823 0.1697355 + 2.824181 -0.1370043 + 1.279087 -0.5650205 + 0.557780 -0.7156708 + 0.224436 -0.2628052 +S 14 1.0 + 121062.945500 0.0000089 + 19158.181820 0.0000670 + 4354.827393 0.0003495 + 1271.994551 0.0013758 + 439.628112 0.0044466 + 169.588390 0.0128938 + 70.202116 0.0320670 + 30.413136 0.0710594 + 13.573606 0.1218620 + 6.170823 0.1347683 + 2.824181 -0.3297330 + 1.279087 -0.6910919 + 0.557780 0.3843896 + 0.224436 0.4760611 +S 14 1.0 + 121062.945500 0.0000055 + 19158.181820 0.0000412 + 4354.827393 0.0002166 + 1271.994551 0.0008467 + 439.628112 0.0027901 + 169.588390 0.0080918 + 70.202116 0.0213527 + 30.413136 0.0474612 + 13.573606 0.0986591 + 6.170823 0.0603676 + 2.824181 -0.6838183 + 1.279087 0.4014076 + 0.557780 0.4133813 + 0.224436 -0.4292086 +S 14 1.0 + 121062.945500 0.0000035 + 19158.181820 0.0000187 + 4354.827393 0.0001532 + 1271.994551 0.0002965 + 439.628112 0.0023845 + 169.588390 0.0017132 + 70.202116 0.0230761 + 30.413136 0.0000840 + 13.573606 0.1671988 + 6.170823 -0.3154962 + 2.824181 -0.0841218 + 1.279087 0.6150290 + 0.557780 -0.6409483 + 0.224436 0.2753427 +P 10 1.0 + 354.594487 0.0008764 + 94.058585 0.0061813 + 32.292988 0.0274322 + 13.380424 0.0802137 + 6.232206 0.1847667 + 3.052498 0.3439764 + 1.485040 0.5135391 + 0.688077 0.5983117 + 0.297126 0.4515944 + 0.120061 0.1211566 +P 10 1.0 + 354.594487 0.0007646 + 94.058585 0.0054083 + 32.292988 0.0243714 + 13.380424 0.0710079 + 6.232206 0.1787299 + 3.052498 0.4091166 + 1.485040 0.4547729 + 0.688077 -0.2073505 + 0.297126 -0.6699464 + 0.120061 -0.3104392 +P 10 1.0 + 354.594487 0.0006986 + 94.058585 0.0051621 + 32.292988 0.0246353 + 13.380424 0.0769198 + 6.232206 0.2260825 + 3.052498 0.4071483 + 1.485040 -0.4005649 + 0.688077 -0.6134015 + 0.297126 0.1589883 + 0.120061 0.4632228 +P 10 1.0 + 354.594487 0.0007699 + 94.058585 0.0047686 + 32.292988 0.0285558 + 13.380424 0.0708621 + 6.232206 0.3080027 + 3.052498 0.0816343 + 1.485040 -0.4694022 + 0.688077 0.2443834 + 0.297126 0.6257784 + 0.120061 -0.4700529 +D 7 1.0 + 15.937332 0.0171498 + 8.164929 0.0313011 + 4.183013 0.1939332 + 2.143019 0.5010858 + 1.097900 0.7080913 + 0.562470 0.4188931 + 0.288162 0.1821107 +D 7 1.0 + 15.937332 0.0199395 + 8.164929 0.0553829 + 4.183013 0.4055435 + 2.143019 0.6296390 + 1.097900 -0.1992590 + 0.562470 -0.5229877 + 0.288162 -0.3498630 +D 7 1.0 + 15.937332 0.0222081 + 8.164929 0.1047391 + 4.183013 0.6052508 + 2.143019 -0.3316672 + 1.097900 -0.5689714 + 0.562470 0.2442905 + 0.288162 0.3588852 +F 6 1.0 + 15.500222 0.0039473 + 7.879849 0.0299023 + 4.005879 0.2237411 + 2.036469 0.6923604 + 1.035280 0.6017837 + 0.526305 0.3279080 +F 6 1.0 + 15.500222 0.0144103 + 7.879849 0.0678401 + 4.005879 0.6060118 + 2.036469 0.3786984 + 1.035280 -0.4397694 + 0.526305 -0.5395648 +G 5 1.0 + 10.316731 0.0148234 + 5.291796 0.1352926 + 2.714338 0.6339900 + 1.392275 0.6768477 + 0.714144 0.3484394 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/HE_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/HE_FANO-QZ_gaussian.txt index d12fa34..cbdc575 100644 --- a/FANO-NZ/FANO-QZ/gaussian/HE_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/HE_FANO-QZ_gaussian.txt @@ -1,90 +1,88 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -HE 0 -S 10 1.00 - 4830.0398640 0.0001051 - 729.2429710 0.0008274 - 162.9278880 0.0043958 - 46.5002370 0.0177745 - 15.3811580 0.0604393 - 5.5578720 0.1727267 - 2.1235890 0.3838561 - 0.8430400 0.6199012 - 0.3428500 0.6227484 - 0.1396870 0.2161898 -S 10 1.00 - 4830.0398640 0.0000824 - 729.2429710 0.0006520 - 162.9278880 0.0034762 - 46.5002370 0.0146714 - 15.3811580 0.0561758 - 5.5578720 0.2230841 - 2.1235890 0.5782693 - 0.8430400 0.2023253 - 0.3428500 -0.6774590 - 0.1396870 -0.3355122 -S 10 1.00 - 4830.0398640 0.0000596 - 729.2429710 0.0005441 - 162.9278880 0.0024209 - 46.5002370 0.0144866 - 15.3811580 0.0623797 - 5.5578720 0.3977541 - 2.1235890 0.0802949 - 0.8430400 -0.8235630 - 0.3428500 0.2584255 - 0.1396870 0.2935940 -S 10 1.00 - 4830.0398640 0.0000589 - 729.2429710 0.0002074 - 162.9278880 0.0032522 - 46.5002370 0.0053563 - 15.3811580 0.1341775 - 5.5578720 0.2763735 - 2.1235890 -0.7578268 - 0.8430400 0.4856701 - 0.3428500 0.1521856 - 0.1396870 -0.2687700 -P 6 1.00 - 24.3183740 0.0056512 - 10.3354900 0.0220451 - 4.3926600 0.1359837 - 1.8669130 0.5465516 - 0.7934520 0.7619289 - 0.3372230 0.3189612 -P 6 1.00 - 24.3183740 0.0148219 - 10.3354900 0.0588850 - 4.3926600 0.4676164 - 1.8669130 0.5678715 - 0.7934520 -0.5053722 - 0.3372230 -0.4469548 -P 6 1.00 - 24.3183740 0.0184429 - 10.3354900 0.1847055 - 4.3926600 0.5239311 - 1.8669130 -0.6974934 - 0.7934520 -0.1063496 - 0.3372230 0.4395824 -D 5 1.00 - 16.1408820 0.0080042 - 7.0022480 0.0540712 - 3.0377200 0.4435463 - 1.3178260 0.8011998 - 0.5717000 0.3979420 -D 5 1.00 - 16.1408820 0.0171921 - 7.0022480 0.2636389 - 3.0377200 0.7255774 - 1.3178260 -0.2931458 - 0.5717000 -0.5637392 -F 4 1.00 - 12.7393200 0.0057181 - 5.1110290 0.2433377 - 2.0505500 0.8556312 - 0.8226830 0.4567815 +HE 0 +S 10 1.0 + 4830.039864 0.0001051 + 729.242971 0.0008274 + 162.927888 0.0043958 + 46.500237 0.0177745 + 15.381158 0.0604393 + 5.557872 0.1727267 + 2.123589 0.3838561 + 0.843040 0.6199012 + 0.342850 0.6227484 + 0.139687 0.2161898 +S 10 1.0 + 4830.039864 0.0000824 + 729.242971 0.0006520 + 162.927888 0.0034762 + 46.500237 0.0146714 + 15.381158 0.0561758 + 5.557872 0.2230841 + 2.123589 0.5782693 + 0.843040 0.2023253 + 0.342850 -0.6774590 + 0.139687 -0.3355122 +S 10 1.0 + 4830.039864 0.0000596 + 729.242971 0.0005441 + 162.927888 0.0024209 + 46.500237 0.0144866 + 15.381158 0.0623797 + 5.557872 0.3977541 + 2.123589 0.0802949 + 0.843040 -0.8235630 + 0.342850 0.2584255 + 0.139687 0.2935940 +S 10 1.0 + 4830.039864 0.0000589 + 729.242971 0.0002074 + 162.927888 0.0032522 + 46.500237 0.0053563 + 15.381158 0.1341775 + 5.557872 0.2763735 + 2.123589 -0.7578268 + 0.843040 0.4856701 + 0.342850 0.1521856 + 0.139687 -0.2687700 +P 6 1.0 + 24.318374 0.0056512 + 10.335490 0.0220451 + 4.392660 0.1359837 + 1.866913 0.5465516 + 0.793452 0.7619289 + 0.337223 0.3189612 +P 6 1.0 + 24.318374 0.0148219 + 10.335490 0.0588850 + 4.392660 0.4676164 + 1.866913 0.5678715 + 0.793452 -0.5053722 + 0.337223 -0.4469548 +P 6 1.0 + 24.318374 0.0184429 + 10.335490 0.1847055 + 4.392660 0.5239311 + 1.866913 -0.6974934 + 0.793452 -0.1063496 + 0.337223 0.4395824 +D 5 1.0 + 16.140882 0.0080042 + 7.002248 0.0540712 + 3.037720 0.4435463 + 1.317826 0.8011998 + 0.571700 0.3979420 +D 5 1.0 + 16.140882 0.0171921 + 7.002248 0.2636389 + 3.037720 0.7255774 + 1.317826 -0.2931458 + 0.571700 -0.5637392 +F 4 1.0 + 12.739320 0.0057181 + 5.111029 0.2433377 + 2.050550 0.8556312 + 0.822683 0.4567815 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/H_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/H_FANO-QZ_gaussian.txt index 303f17b..4136aa0 100644 --- a/FANO-NZ/FANO-QZ/gaussian/H_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/H_FANO-QZ_gaussian.txt @@ -1,80 +1,78 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -H 0 -S 9 1.00 - 837.3565790 0.0000942 - 123.4588050 0.0007550 - 27.6800140 0.0039564 - 7.8443510 0.0161511 - 2.5635170 0.0524165 - 0.9330970 0.1187161 - 0.3731530 0.2019413 - 0.1593170 0.1760460 - 0.0670560 0.0363439 -S 9 1.00 - 837.3565790 0.0001050 - 123.4588050 0.0008261 - 27.6800140 0.0045649 - 7.8443510 0.0192329 - 2.5635170 0.0888390 - 0.9330970 0.3472684 - 0.3731530 0.0661802 - 0.1593170 -0.4252670 - 0.0670560 -0.1033785 -S 9 1.00 - 837.3565790 0.0000941 - 123.4588050 0.0006984 - 27.6800140 0.0044199 - 7.8443510 0.0217301 - 2.5635170 0.1832408 - 0.9330970 -0.1772017 - 0.3731530 -0.6766767 - 0.1593170 0.4743323 - 0.0670560 0.1655691 -S 9 1.00 - 837.3565790 -0.0000518 - 123.4588050 0.0000389 - 27.6800140 -0.0038174 - 7.8443510 0.0105325 - 2.5635170 -0.3119156 - 0.9330970 1.2816372 - 0.3731530 -1.2109460 - 0.1593170 0.2471218 - 0.0670560 0.2423234 -P 5 1.00 - 5.3318730 0.0074645 - 2.4367010 0.0156054 - 1.1135890 0.1322438 - 0.5089170 0.2287702 - 0.2325790 0.1881628 -P 5 1.00 - 5.3318730 0.0149812 - 2.4367010 0.1100637 - 1.1135890 0.3659117 - 0.5089170 -0.0510704 - 0.2325790 -0.4114908 -P 5 1.00 - 5.3318730 0.0159255 - 2.4367010 0.3714126 - 1.1135890 -0.3364789 - 0.5089170 -0.5567565 - 0.2325790 0.6165746 -D 4 1.00 - 4.5489960 0.0011829 - 2.0571590 0.0311443 - 0.9302940 0.1131471 - 0.4207000 0.1353299 -D 4 1.00 - 4.5489960 0.0191003 - 2.0571590 0.2694641 - 0.9302940 0.2251466 - 0.4207000 -0.5116127 -F 3 1.00 - 3.3328790 0.0043026 - 1.4603800 0.0410083 - 0.6399000 0.0703727 +H 0 +S 9 1.0 + 837.356579 0.0000942 + 123.458805 0.0007550 + 27.680014 0.0039564 + 7.844351 0.0161511 + 2.563517 0.0524165 + 0.933097 0.1187161 + 0.373153 0.2019413 + 0.159317 0.1760460 + 0.067056 0.0363439 +S 9 1.0 + 837.356579 0.0001050 + 123.458805 0.0008261 + 27.680014 0.0045649 + 7.844351 0.0192329 + 2.563517 0.0888390 + 0.933097 0.3472684 + 0.373153 0.0661802 + 0.159317 -0.4252670 + 0.067056 -0.1033785 +S 9 1.0 + 837.356579 0.0000941 + 123.458805 0.0006984 + 27.680014 0.0044199 + 7.844351 0.0217301 + 2.563517 0.1832408 + 0.933097 -0.1772017 + 0.373153 -0.6766767 + 0.159317 0.4743323 + 0.067056 0.1655691 +S 9 1.0 + 837.356579 -0.0000518 + 123.458805 0.0000389 + 27.680014 -0.0038174 + 7.844351 0.0105325 + 2.563517 -0.3119156 + 0.933097 1.2816372 + 0.373153 -1.2109460 + 0.159317 0.2471218 + 0.067056 0.2423234 +P 5 1.0 + 5.331873 0.0074645 + 2.436701 0.0156054 + 1.113589 0.1322438 + 0.508917 0.2287702 + 0.232579 0.1881628 +P 5 1.0 + 5.331873 0.0149812 + 2.436701 0.1100637 + 1.113589 0.3659117 + 0.508917 -0.0510704 + 0.232579 -0.4114908 +P 5 1.0 + 5.331873 0.0159255 + 2.436701 0.3714126 + 1.113589 -0.3364789 + 0.508917 -0.5567565 + 0.232579 0.6165746 +D 4 1.0 + 4.548996 0.0011829 + 2.057159 0.0311443 + 0.930294 0.1131471 + 0.420700 0.1353299 +D 4 1.0 + 4.548996 0.0191003 + 2.057159 0.2694641 + 0.930294 0.2251466 + 0.420700 -0.5116127 +F 3 1.0 + 3.332879 0.0043026 + 1.460380 0.0410083 + 0.639900 0.0703727 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/NE_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/NE_FANO-QZ_gaussian.txt index 4dc267a..10f22a1 100644 --- a/FANO-NZ/FANO-QZ/gaussian/NE_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/NE_FANO-QZ_gaussian.txt @@ -1,177 +1,175 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -NE 0 -S 15 1.00 - 312544.6873000 0.0000106 - 50787.7069200 0.0000778 - 11399.4429700 0.0004237 - 3219.2939940 0.0017529 - 1067.0663660 0.0060636 - 395.0140650 0.0181540 - 157.9071280 0.0468455 - 66.7089680 0.0974566 - 29.3859170 0.1384550 - 13.3753880 0.0740060 - 6.2357970 -0.0030151 - 2.9415450 0.2580262 - 1.3766260 0.6259235 - 0.6196670 0.6779816 - 0.2561770 0.2127571 -S 15 1.00 - 312544.6873000 0.0000295 - 50787.7069200 0.0002163 - 11399.4429700 0.0011790 - 3219.2939940 0.0048850 - 1067.0663660 0.0169807 - 395.0140650 0.0514340 - 157.9071280 0.1366386 - 66.7089680 0.3041176 - 29.3859170 0.5197335 - 13.3753880 0.5553849 - 6.2357970 0.2401261 - 2.9415450 -0.1121701 - 1.3766260 -0.3201745 - 0.6196670 -0.3500175 - 0.2561770 -0.1097327 -S 15 1.00 - 312544.6873000 0.0000036 - 50787.7069200 0.0000266 - 11399.4429700 0.0001453 - 3219.2939940 0.0006037 - 1067.0663660 0.0021116 - 395.0140650 0.0065082 - 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FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -N 0 -S 14 1.00 - 73027.0995300 0.0000861 - 13006.9357000 0.0005565 - 3085.0052020 0.0028746 - 902.4964980 0.0114056 - 306.8769050 0.0380392 - 115.9661650 0.1089295 - 47.1153690 0.2648738 - 20.0894380 0.5127249 - 8.8297390 0.6836002 - 3.9426890 0.4263029 - 1.7639150 0.0562035 - 0.7781490 -0.0178354 - 0.3315040 -0.0292326 - 0.1325480 -0.0113544 -S 14 1.00 - 73027.0995300 0.0000127 - 13006.9357000 0.0000824 - 3085.0052020 0.0004259 - 902.4964980 0.0016970 - 306.8769050 0.0057192 - 115.9661650 0.0168171 - 47.1153690 0.0432958 - 20.0894380 0.0949091 - 8.8297390 0.1687003 - 3.9426890 0.1808815 - 1.7639150 -0.0795995 - 0.7781490 -0.5388887 - 0.3315040 -0.7343445 - 0.1325480 -0.3026917 -S 14 1.00 - 73027.0995300 0.0000081 - 13006.9357000 0.0000530 - 3085.0052020 0.0002717 - 902.4964980 0.0010962 - 306.8769050 0.0036387 - 115.9661650 0.0109600 - 47.1153690 0.0276608 - 20.0894380 0.0633387 - 8.8297390 0.1091879 - 3.9426890 0.1477906 - 1.7639150 -0.2401707 - 0.7781490 -0.7222937 - 0.3315040 0.2466300 - 0.1325480 0.5666638 -S 14 1.00 - 73027.0995300 0.0000051 - 13006.9357000 0.0000337 - 3085.0052020 0.0001709 - 902.4964980 0.0007019 - 306.8769050 0.0022954 - 115.9661650 0.0072233 - 47.1153690 0.0183569 - 20.0894380 0.0453765 - 8.8297390 0.0799524 - 3.9426890 0.0987852 - 1.7639150 -0.5748554 - 0.7781490 0.1241837 - 0.3315040 0.6272211 - 0.1325480 -0.4920451 -S 14 1.00 - 73027.0995300 0.0000031 - 13006.9357000 0.0000146 - 3085.0052020 0.0001143 - 902.4964980 0.0002531 - 306.8769050 0.0017933 - 115.9661650 0.0019871 - 47.1153690 0.0180222 - 20.0894380 0.0055392 - 8.8297390 0.1150489 - 3.9426890 -0.1482905 - 1.7639150 -0.2742488 - 0.7781490 0.6801476 - 0.3315040 -0.6062603 - 0.1325480 0.2429943 -P 9 1.00 - 151.4935990 0.0014016 - 40.9598840 0.0089248 - 14.4370110 0.0361072 - 5.8532440 0.1088272 - 2.5531790 0.2647524 - 1.1595980 0.4758313 - 0.5359910 0.6036089 - 0.2429480 0.5381675 - 0.1001280 0.1905101 -P 9 1.00 - 151.4935990 0.0010787 - 40.9598840 0.0070709 - 14.4370110 0.0274723 - 5.8532440 0.0804627 - 2.5531790 0.2320473 - 1.1595980 0.5961968 - 0.5359910 0.1862449 - 0.2429480 -0.3231860 - 0.1001280 -0.6665486 -P 9 1.00 - 151.4935990 0.0006781 - 40.9598840 0.0036050 - 14.4370110 0.0218935 - 5.8532440 0.0556637 - 2.5531790 0.2238837 - 1.1595980 -0.0135173 - 0.5359910 -0.3119810 - 0.2429480 -0.7460498 - 0.1001280 0.5405365 -P 9 1.00 - 151.4935990 0.0011617 - 40.9598840 0.0073493 - 14.4370110 0.0338701 - 5.8532440 0.0897781 - 2.5531790 0.3741703 - 1.1595980 0.1699795 - 0.5359910 -0.6690228 - 0.2429480 0.5955207 - 0.1001280 0.1400157 -D 6 1.00 - 11.6127850 0.0072799 - 5.3516530 0.0277046 - 2.4662640 0.1646585 - 1.1365570 0.5873112 - 0.5237720 0.6803181 - 0.2413760 0.4053391 -D 6 1.00 - 11.6127850 0.0140505 - 5.3516530 0.0110294 - 2.4662640 0.4341829 - 1.1365570 0.5919039 - 0.5237720 -0.4076281 - 0.2413760 -0.5428216 -D 6 1.00 - 11.6127850 0.0075519 - 5.3516530 0.0717550 - 2.4662640 0.5930834 - 1.1365570 -0.5061133 - 0.5237720 -0.3374673 - 0.2413760 0.5225050 -F 5 1.00 - 5.4197990 0.0200737 - 2.7459560 0.1336946 - 1.3912460 0.6280859 - 0.7048790 0.6760417 - 0.3571290 0.3608303 -F 5 1.00 - 5.4197990 0.0032494 - 2.7459560 0.4559172 - 1.3912460 0.5806804 - 0.7048790 -0.4430828 - 0.3571290 -0.5085438 -G 4 1.00 - 5.6984460 -0.0023213 - 2.7341990 0.2402588 - 1.3119100 0.7746242 - 0.6294740 0.5850023 +N 0 +S 14 1.0 + 73027.099530 0.0000861 + 13006.935700 0.0005565 + 3085.005202 0.0028746 + 902.496498 0.0114056 + 306.876905 0.0380392 + 115.966165 0.1089295 + 47.115369 0.2648738 + 20.089438 0.5127249 + 8.829739 0.6836002 + 3.942689 0.4263029 + 1.763915 0.0562035 + 0.778149 -0.0178354 + 0.331504 -0.0292326 + 0.132548 -0.0113544 +S 14 1.0 + 73027.099530 0.0000127 + 13006.935700 0.0000824 + 3085.005202 0.0004259 + 902.496498 0.0016970 + 306.876905 0.0057192 + 115.966165 0.0168171 + 47.115369 0.0432958 + 20.089438 0.0949091 + 8.829739 0.1687003 + 3.942689 0.1808815 + 1.763915 -0.0795995 + 0.778149 -0.5388887 + 0.331504 -0.7343445 + 0.132548 -0.3026917 +S 14 1.0 + 73027.099530 0.0000081 + 13006.935700 0.0000530 + 3085.005202 0.0002717 + 902.496498 0.0010962 + 306.876905 0.0036387 + 115.966165 0.0109600 + 47.115369 0.0276608 + 20.089438 0.0633387 + 8.829739 0.1091879 + 3.942689 0.1477906 + 1.763915 -0.2401707 + 0.778149 -0.7222937 + 0.331504 0.2466300 + 0.132548 0.5666638 +S 14 1.0 + 73027.099530 0.0000051 + 13006.935700 0.0000337 + 3085.005202 0.0001709 + 902.496498 0.0007019 + 306.876905 0.0022954 + 115.966165 0.0072233 + 47.115369 0.0183569 + 20.089438 0.0453765 + 8.829739 0.0799524 + 3.942689 0.0987852 + 1.763915 -0.5748554 + 0.778149 0.1241837 + 0.331504 0.6272211 + 0.132548 -0.4920451 +S 14 1.0 + 73027.099530 0.0000031 + 13006.935700 0.0000146 + 3085.005202 0.0001143 + 902.496498 0.0002531 + 306.876905 0.0017933 + 115.966165 0.0019871 + 47.115369 0.0180222 + 20.089438 0.0055392 + 8.829739 0.1150489 + 3.942689 -0.1482905 + 1.763915 -0.2742488 + 0.778149 0.6801476 + 0.331504 -0.6062603 + 0.132548 0.2429943 +P 9 1.0 + 151.493599 0.0014016 + 40.959884 0.0089248 + 14.437011 0.0361072 + 5.853244 0.1088272 + 2.553179 0.2647524 + 1.159598 0.4758313 + 0.535991 0.6036089 + 0.242948 0.5381675 + 0.100128 0.1905101 +P 9 1.0 + 151.493599 0.0010787 + 40.959884 0.0070709 + 14.437011 0.0274723 + 5.853244 0.0804627 + 2.553179 0.2320473 + 1.159598 0.5961968 + 0.535991 0.1862449 + 0.242948 -0.3231860 + 0.100128 -0.6665486 +P 9 1.0 + 151.493599 0.0006781 + 40.959884 0.0036050 + 14.437011 0.0218935 + 5.853244 0.0556637 + 2.553179 0.2238837 + 1.159598 -0.0135173 + 0.535991 -0.3119810 + 0.242948 -0.7460498 + 0.100128 0.5405365 +P 9 1.0 + 151.493599 0.0011617 + 40.959884 0.0073493 + 14.437011 0.0338701 + 5.853244 0.0897781 + 2.553179 0.3741703 + 1.159598 0.1699795 + 0.535991 -0.6690228 + 0.242948 0.5955207 + 0.100128 0.1400157 +D 6 1.0 + 11.612785 0.0072799 + 5.351653 0.0277046 + 2.466264 0.1646585 + 1.136557 0.5873112 + 0.523772 0.6803181 + 0.241376 0.4053391 +D 6 1.0 + 11.612785 0.0140505 + 5.351653 0.0110294 + 2.466264 0.4341829 + 1.136557 0.5919039 + 0.523772 -0.4076281 + 0.241376 -0.5428216 +D 6 1.0 + 11.612785 0.0075519 + 5.351653 0.0717550 + 2.466264 0.5930834 + 1.136557 -0.5061133 + 0.523772 -0.3374673 + 0.241376 0.5225050 +F 5 1.0 + 5.419799 0.0200737 + 2.745956 0.1336946 + 1.391246 0.6280859 + 0.704879 0.6760417 + 0.357129 0.3608303 +F 5 1.0 + 5.419799 0.0032494 + 2.745956 0.4559172 + 1.391246 0.5806804 + 0.704879 -0.4430828 + 0.357129 -0.5085438 +G 4 1.0 + 5.698446 -0.0023213 + 2.734199 0.2402588 + 1.311910 0.7746242 + 0.629474 0.5850023 **** diff --git a/FANO-NZ/FANO-QZ/gaussian/O_FANO-QZ_gaussian.txt b/FANO-NZ/FANO-QZ/gaussian/O_FANO-QZ_gaussian.txt index 674a1e8..99b4054 100644 --- a/FANO-NZ/FANO-QZ/gaussian/O_FANO-QZ_gaussian.txt +++ b/FANO-NZ/FANO-QZ/gaussian/O_FANO-QZ_gaussian.txt @@ -1,164 +1,162 @@ ! FANO-QZ - Frozen Atomic Natural Orbital- Quadruple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -O 0 -S 14 1.00 - 104579.4181000 0.0000774 - 18684.8305100 0.0005020 - 4378.1467270 0.0026527 - 1261.9243590 0.0107314 - 424.7376670 0.0361369 - 160.1031240 0.1034337 - 65.3713900 0.2512464 - 28.1512460 0.4901427 - 12.5101940 0.6786310 - 5.6307800 0.4655847 - 2.5226990 0.0785387 - 1.1051140 -0.0153977 - 0.4639490 -0.0261916 - 0.1822140 -0.0103902 -S 14 1.00 - 104579.4181000 0.0000119 - 18684.8305100 0.0000770 - 4378.1467270 0.0004068 - 1261.9243590 0.0016539 - 424.7376670 0.0056181 - 160.1031240 0.0165218 - 65.3713900 0.0422938 - 28.1512460 0.0930722 - 12.5101940 0.1669202 - 5.6307800 0.1896226 - 2.5226990 -0.0556710 - 1.1051140 -0.5241530 - 0.4639490 -0.7471932 - 0.1822140 -0.2988124 -S 14 1.00 - 104579.4181000 0.0000073 - 18684.8305100 0.0000475 - 4378.1467270 0.0002495 - 1261.9243590 0.0010244 - 424.7376670 0.0034386 - 160.1031240 0.0103203 - 65.3713900 0.0260125 - 28.1512460 0.0596369 - 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FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -B 0 -S 14 1.00 - 33713.2090900 0.0000969 - 5944.1469550 0.0006365 - 1398.4465480 0.0033100 - 408.4840030 0.0130585 - 139.7224310 0.0427378 - 53.4151770 0.1186584 - 22.0062560 0.2776099 - 9.5014400 0.5176670 - 4.2096900 0.6781401 - 1.8837970 0.4191816 - 0.8409510 0.0534040 - 0.3705840 -0.0088276 - 0.1595430 -0.0174374 - 0.0663110 -0.0066536 -S 14 1.00 - 33713.2090900 0.0000139 - 5944.1469550 0.0000911 - 1398.4465480 0.0004742 - 408.4840030 0.0018794 - 139.7224310 0.0062080 - 53.4151770 0.0176819 - 22.0062560 0.0434925 - 9.5014400 0.0907642 - 4.2096900 0.1565133 - 1.8837970 0.1792387 - 0.8409510 -0.0423788 - 0.3705840 -0.5007890 - 0.1595430 -0.7622621 - 0.0663110 -0.3150608 -S 14 1.00 - 33713.2090900 0.0000083 - 5944.1469550 0.0000551 - 1398.4465480 0.0002838 - 408.4840030 0.0011410 - 139.7224310 0.0037074 - 53.4151770 0.0108965 - 22.0062560 0.0262823 - 9.5014400 0.0581135 - 4.2096900 0.0942056 - 1.8837970 0.1469322 - 0.8409510 -0.1951643 - 0.3705840 -0.7628532 - 0.1595430 0.2901479 - 0.0663110 0.5109936 -S 14 1.00 - 33713.2090900 0.0000056 - 5944.1469550 0.0000378 - 1398.4465480 0.0001899 - 408.4840030 0.0007926 - 139.7224310 0.0024784 - 53.4151770 0.0079301 - 22.0062560 0.0186310 - 9.5014400 0.0460571 - 4.2096900 0.0640337 - 1.8837970 0.1236577 - 0.8409510 -0.5732022 - 0.3705840 0.1117650 - 0.1595430 0.6182322 - 0.0663110 -0.5047843 -P 8 1.00 - 55.5985150 0.0020086 - 12.5957260 0.0156263 - 3.9252440 0.0646204 - 1.4127370 0.2075692 - 0.5524420 0.4700048 - 0.2327110 0.6433904 - 0.1037760 0.5388558 - 0.0448880 0.1651352 -P 8 1.00 - 55.5985150 0.0017813 - 12.5957260 0.0137498 - 3.9252440 0.0506776 - 1.4127370 0.1544731 - 0.5524420 0.6015101 - 0.2327110 0.7335476 - 0.1037760 0.2341586 - 0.0448880 -0.1365318 -P 8 1.00 - 55.5985150 0.0007913 - 12.5957260 0.0062494 - 3.9252440 0.0222719 - 1.4127370 0.0758263 - 0.5524420 0.4156673 - 0.2327110 -0.0099973 - 0.1037760 -0.1827261 - 0.0448880 -0.8873819 -D 6 1.00 - 3.6455150 0.0122038 - 1.7449540 0.0373810 - 0.8352350 0.2651468 - 0.3997920 0.6768987 - 0.1913630 0.6321608 - 0.0915980 0.2652015 -D 6 1.00 - 3.6455150 -0.0062663 - 1.7449540 -0.0248672 - 0.8352350 0.6625073 - 0.3997920 0.3301854 - 0.1913630 -0.5769520 - 0.0915980 -0.3442825 -F 4 1.00 - 1.7568920 0.0199075 - 0.8872750 0.3881118 - 0.4480970 0.6792141 - 0.2263000 0.6226084 +B 0 +S 14 1.0 + 33713.209090 0.0000969 + 5944.146955 0.0006365 + 1398.446548 0.0033100 + 408.484003 0.0130585 + 139.722431 0.0427378 + 53.415177 0.1186584 + 22.006256 0.2776099 + 9.501440 0.5176670 + 4.209690 0.6781401 + 1.883797 0.4191816 + 0.840951 0.0534040 + 0.370584 -0.0088276 + 0.159543 -0.0174374 + 0.066311 -0.0066536 +S 14 1.0 + 33713.209090 0.0000139 + 5944.146955 0.0000911 + 1398.446548 0.0004742 + 408.484003 0.0018794 + 139.722431 0.0062080 + 53.415177 0.0176819 + 22.006256 0.0434925 + 9.501440 0.0907642 + 4.209690 0.1565133 + 1.883797 0.1792387 + 0.840951 -0.0423788 + 0.370584 -0.5007890 + 0.159543 -0.7622621 + 0.066311 -0.3150608 +S 14 1.0 + 33713.209090 0.0000083 + 5944.146955 0.0000551 + 1398.446548 0.0002838 + 408.484003 0.0011410 + 139.722431 0.0037074 + 53.415177 0.0108965 + 22.006256 0.0262823 + 9.501440 0.0581135 + 4.209690 0.0942056 + 1.883797 0.1469322 + 0.840951 -0.1951643 + 0.370584 -0.7628532 + 0.159543 0.2901479 + 0.066311 0.5109936 +S 14 1.0 + 33713.209090 0.0000056 + 5944.146955 0.0000378 + 1398.446548 0.0001899 + 408.484003 0.0007926 + 139.722431 0.0024784 + 53.415177 0.0079301 + 22.006256 0.0186310 + 9.501440 0.0460571 + 4.209690 0.0640337 + 1.883797 0.1236577 + 0.840951 -0.5732022 + 0.370584 0.1117650 + 0.159543 0.6182322 + 0.066311 -0.5047843 +P 8 1.0 + 55.598515 0.0020086 + 12.595726 0.0156263 + 3.925244 0.0646204 + 1.412737 0.2075692 + 0.552442 0.4700048 + 0.232711 0.6433904 + 0.103776 0.5388558 + 0.044888 0.1651352 +P 8 1.0 + 55.598515 0.0017813 + 12.595726 0.0137498 + 3.925244 0.0506776 + 1.412737 0.1544731 + 0.552442 0.6015101 + 0.232711 0.7335476 + 0.103776 0.2341586 + 0.044888 -0.1365318 +P 8 1.0 + 55.598515 0.0007913 + 12.595726 0.0062494 + 3.925244 0.0222719 + 1.412737 0.0758263 + 0.552442 0.4156673 + 0.232711 -0.0099973 + 0.103776 -0.1827261 + 0.044888 -0.8873819 +D 6 1.0 + 3.645515 0.0122038 + 1.744954 0.0373810 + 0.835235 0.2651468 + 0.399792 0.6768987 + 0.191363 0.6321608 + 0.091598 0.2652015 +D 6 1.0 + 3.645515 -0.0062663 + 1.744954 -0.0248672 + 0.835235 0.6625073 + 0.399792 0.3301854 + 0.191363 -0.5769520 + 0.091598 -0.3442825 +F 4 1.0 + 1.756892 0.0199075 + 0.887275 0.3881118 + 0.448097 0.6792141 + 0.226300 0.6226084 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/C_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/C_FANO-TZ_gaussian.txt index 1d4e4f2..3d62ea2 100644 --- a/FANO-NZ/FANO-TZ/gaussian/C_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/C_FANO-TZ_gaussian.txt @@ -1,115 +1,113 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -C 0 -S 14 1.00 - 50386.7510900 0.0000934 - 8819.2373630 0.0006154 - 2086.7321560 0.0031621 - 612.8795870 0.0124403 - 209.4234020 0.0411252 - 79.3863770 0.1168228 - 32.2752830 0.2802431 - 13.7491780 0.5308248 - 6.0385850 0.6810579 - 2.7005220 0.3969034 - 1.2150470 0.0455190 - 0.5418380 -0.0125534 - 0.2344430 -0.0226724 - 0.0954250 -0.0083165 -S 14 1.00 - 50386.7510900 0.0000139 - 8819.2373630 0.0000915 - 2086.7321560 0.0004703 - 612.8795870 0.0018585 - 209.4234020 0.0062066 - 79.3863770 0.0181043 - 32.2752830 0.0459208 - 13.7491780 0.0984414 - 6.0385850 0.1698311 - 2.7005220 0.1770090 - 1.2150470 -0.0838538 - 0.5418380 -0.5308223 - 0.2344430 -0.7427827 - 0.0954250 -0.2951711 -S 14 1.00 - 50386.7510900 0.0000086 - 8819.2373630 0.0000568 - 2086.7321560 0.0002901 - 612.8795870 0.0011585 - 209.4234020 0.0038228 - 79.3863770 0.0114048 - 32.2752830 0.0285736 - 13.7491780 0.0638623 - 6.0385850 0.1078515 - 2.7005220 0.1442426 - 1.2150470 -0.2565399 - 0.5418380 -0.7290224 - 0.2344430 0.3065725 - 0.0954250 0.5208148 -S 14 1.00 - 50386.7510900 0.0000056 - 8819.2373630 0.0000375 - 2086.7321560 0.0001910 - 612.8795870 0.0007690 - 209.4234020 0.0025366 - 79.3863770 0.0077970 - 32.2752830 0.0202159 - 13.7491780 0.0468917 - 6.0385850 0.0828557 - 2.7005220 0.0908409 - 1.2150470 -0.6064234 - 0.5418380 0.1916865 - 0.2344430 0.5794554 - 0.0954250 -0.4918800 -P 8 1.00 - 83.1513210 0.0021274 - 19.5924490 0.0166142 - 6.0476250 0.0734270 - 2.1892240 0.2282381 - 0.8700640 0.4839788 - 0.3648050 0.6479795 - 0.1562410 0.5172421 - 0.0654550 0.1434680 -P 8 1.00 - 83.1513210 0.0018118 - 19.5924490 0.0138614 - 6.0476250 0.0555838 - 2.1892240 0.1654087 - 0.8700640 0.6371340 - 0.3648050 0.6241665 - 0.1562410 0.1099289 - 0.0654550 -0.4021779 -P 8 1.00 - 83.1513210 0.0009433 - 19.5924490 0.0080271 - 6.0476250 0.0332357 - 2.1892240 0.1298832 - 0.8700640 0.3887214 - 0.3648050 -0.1875256 - 0.1562410 -0.5998300 - 0.0654550 -0.6602228 -D 6 1.00 - 5.2360130 0.0170162 - 2.5791440 0.0514396 - 1.2704290 0.2818154 - 0.6257850 0.6665221 - 0.3082480 0.6067801 - 0.1518360 0.3243620 -D 6 1.00 - 5.2360130 0.0131308 - 2.5791440 0.0619977 - 1.2704290 0.6803413 - 0.6257850 0.2815682 - 0.3082480 -0.5274367 - 0.1518360 -0.4191055 -F 5 1.00 - 4.8000000 0.0110905 - 2.4000000 0.0482436 - 1.2000000 0.4945979 - 0.6000000 0.7089697 - 0.3000000 0.5002843 +C 0 +S 14 1.0 + 50386.751090 0.0000934 + 8819.237363 0.0006154 + 2086.732156 0.0031621 + 612.879587 0.0124403 + 209.423402 0.0411252 + 79.386377 0.1168228 + 32.275283 0.2802431 + 13.749178 0.5308248 + 6.038585 0.6810579 + 2.700522 0.3969034 + 1.215047 0.0455190 + 0.541838 -0.0125534 + 0.234443 -0.0226724 + 0.095425 -0.0083165 +S 14 1.0 + 50386.751090 0.0000139 + 8819.237363 0.0000915 + 2086.732156 0.0004703 + 612.879587 0.0018585 + 209.423402 0.0062066 + 79.386377 0.0181043 + 32.275283 0.0459208 + 13.749178 0.0984414 + 6.038585 0.1698311 + 2.700522 0.1770090 + 1.215047 -0.0838538 + 0.541838 -0.5308223 + 0.234443 -0.7427827 + 0.095425 -0.2951711 +S 14 1.0 + 50386.751090 0.0000086 + 8819.237363 0.0000568 + 2086.732156 0.0002901 + 612.879587 0.0011585 + 209.423402 0.0038228 + 79.386377 0.0114048 + 32.275283 0.0285736 + 13.749178 0.0638623 + 6.038585 0.1078515 + 2.700522 0.1442426 + 1.215047 -0.2565399 + 0.541838 -0.7290224 + 0.234443 0.3065725 + 0.095425 0.5208148 +S 14 1.0 + 50386.751090 0.0000056 + 8819.237363 0.0000375 + 2086.732156 0.0001910 + 612.879587 0.0007690 + 209.423402 0.0025366 + 79.386377 0.0077970 + 32.275283 0.0202159 + 13.749178 0.0468917 + 6.038585 0.0828557 + 2.700522 0.0908409 + 1.215047 -0.6064234 + 0.541838 0.1916865 + 0.234443 0.5794554 + 0.095425 -0.4918800 +P 8 1.0 + 83.151321 0.0021274 + 19.592449 0.0166142 + 6.047625 0.0734270 + 2.189224 0.2282381 + 0.870064 0.4839788 + 0.364805 0.6479795 + 0.156241 0.5172421 + 0.065455 0.1434680 +P 8 1.0 + 83.151321 0.0018118 + 19.592449 0.0138614 + 6.047625 0.0555838 + 2.189224 0.1654087 + 0.870064 0.6371340 + 0.364805 0.6241665 + 0.156241 0.1099289 + 0.065455 -0.4021779 +P 8 1.0 + 83.151321 0.0009433 + 19.592449 0.0080271 + 6.047625 0.0332357 + 2.189224 0.1298832 + 0.870064 0.3887214 + 0.364805 -0.1875256 + 0.156241 -0.5998300 + 0.065455 -0.6602228 +D 6 1.0 + 5.236013 0.0170162 + 2.579144 0.0514396 + 1.270429 0.2818154 + 0.625785 0.6665221 + 0.308248 0.6067801 + 0.151836 0.3243620 +D 6 1.0 + 5.236013 0.0131308 + 2.579144 0.0619977 + 1.270429 0.6803413 + 0.625785 0.2815682 + 0.308248 -0.5274367 + 0.151836 -0.4191055 +F 5 1.0 + 4.800000 0.0110905 + 2.400000 0.0482436 + 1.200000 0.4945979 + 0.600000 0.7089697 + 0.300000 0.5002843 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/F_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/F_FANO-TZ_gaussian.txt index 34a08a3..1b2d1b4 100644 --- a/FANO-NZ/FANO-TZ/gaussian/F_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/F_FANO-TZ_gaussian.txt @@ -1,124 +1,122 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -F 0 -S 14 1.00 - 121062.9455000 0.0000921 - 19158.1818200 0.0006883 - 4354.8273930 0.0036045 - 1271.9945510 0.0140176 - 439.6281120 0.0451112 - 169.5883900 0.1248795 - 70.2021160 0.2935847 - 30.4131360 0.5464534 - 13.5736060 0.6745756 - 6.1708230 0.3736873 - 2.8241810 0.0420379 - 1.2790870 -0.0150644 - 0.5577800 -0.0243646 - 0.2244360 -0.0086441 -S 14 1.00 - 121062.9455000 0.0000148 - 19158.1818200 0.0001105 - 4354.8273930 0.0005792 - 1271.9945510 0.0022640 - 439.6281120 0.0073734 - 169.5883900 0.0210451 - 70.2021160 0.0527382 - 30.4131360 0.1130121 - 13.5736060 0.1893789 - 6.1708230 0.1697355 - 2.8241810 -0.1370043 - 1.2790870 -0.5650205 - 0.5577800 -0.7156708 - 0.2244360 -0.2628052 -S 14 1.00 - 121062.9455000 0.0000089 - 19158.1818200 0.0000670 - 4354.8273930 0.0003495 - 1271.9945510 0.0013758 - 439.6281120 0.0044466 - 169.5883900 0.0128938 - 70.2021160 0.0320670 - 30.4131360 0.0710594 - 13.5736060 0.1218620 - 6.1708230 0.1347683 - 2.8241810 -0.3297330 - 1.2790870 -0.6910919 - 0.5577800 0.3843896 - 0.2244360 0.4760611 -S 14 1.00 - 121062.9455000 0.0000055 - 19158.1818200 0.0000412 - 4354.8273930 0.0002166 - 1271.9945510 0.0008467 - 439.6281120 0.0027901 - 169.5883900 0.0080918 - 70.2021160 0.0213527 - 30.4131360 0.0474612 - 13.5736060 0.0986591 - 6.1708230 0.0603676 - 2.8241810 -0.6838183 - 1.2790870 0.4014076 - 0.5577800 0.4133813 - 0.2244360 -0.4292086 -P 10 1.00 - 354.5944870 0.0008764 - 94.0585850 0.0061813 - 32.2929880 0.0274322 - 13.3804240 0.0802137 - 6.2322060 0.1847667 - 3.0524980 0.3439764 - 1.4850400 0.5135391 - 0.6880770 0.5983117 - 0.2971260 0.4515944 - 0.1200610 0.1211566 -P 10 1.00 - 354.5944870 0.0007646 - 94.0585850 0.0054083 - 32.2929880 0.0243714 - 13.3804240 0.0710079 - 6.2322060 0.1787299 - 3.0524980 0.4091166 - 1.4850400 0.4547729 - 0.6880770 -0.2073505 - 0.2971260 -0.6699464 - 0.1200610 -0.3104392 -P 10 1.00 - 354.5944870 0.0006986 - 94.0585850 0.0051621 - 32.2929880 0.0246353 - 13.3804240 0.0769198 - 6.2322060 0.2260825 - 3.0524980 0.4071483 - 1.4850400 -0.4005649 - 0.6880770 -0.6134015 - 0.2971260 0.1589883 - 0.1200610 0.4632228 -D 7 1.00 - 15.9373320 0.0171498 - 8.1649290 0.0313011 - 4.1830130 0.1939332 - 2.1430190 0.5010858 - 1.0979000 0.7080913 - 0.5624700 0.4188931 - 0.2881620 0.1821107 -D 7 1.00 - 15.9373320 0.0199395 - 8.1649290 0.0553829 - 4.1830130 0.4055435 - 2.1430190 0.6296390 - 1.0979000 -0.1992590 - 0.5624700 -0.5229877 - 0.2881620 -0.3498630 -F 6 1.00 - 15.5002220 0.0039473 - 7.8798490 0.0299023 - 4.0058790 0.2237411 - 2.0364690 0.6923604 - 1.0352800 0.6017837 - 0.5263050 0.3279080 +F 0 +S 14 1.0 + 121062.945500 0.0000921 + 19158.181820 0.0006883 + 4354.827393 0.0036045 + 1271.994551 0.0140176 + 439.628112 0.0451112 + 169.588390 0.1248795 + 70.202116 0.2935847 + 30.413136 0.5464534 + 13.573606 0.6745756 + 6.170823 0.3736873 + 2.824181 0.0420379 + 1.279087 -0.0150644 + 0.557780 -0.0243646 + 0.224436 -0.0086441 +S 14 1.0 + 121062.945500 0.0000148 + 19158.181820 0.0001105 + 4354.827393 0.0005792 + 1271.994551 0.0022640 + 439.628112 0.0073734 + 169.588390 0.0210451 + 70.202116 0.0527382 + 30.413136 0.1130121 + 13.573606 0.1893789 + 6.170823 0.1697355 + 2.824181 -0.1370043 + 1.279087 -0.5650205 + 0.557780 -0.7156708 + 0.224436 -0.2628052 +S 14 1.0 + 121062.945500 0.0000089 + 19158.181820 0.0000670 + 4354.827393 0.0003495 + 1271.994551 0.0013758 + 439.628112 0.0044466 + 169.588390 0.0128938 + 70.202116 0.0320670 + 30.413136 0.0710594 + 13.573606 0.1218620 + 6.170823 0.1347683 + 2.824181 -0.3297330 + 1.279087 -0.6910919 + 0.557780 0.3843896 + 0.224436 0.4760611 +S 14 1.0 + 121062.945500 0.0000055 + 19158.181820 0.0000412 + 4354.827393 0.0002166 + 1271.994551 0.0008467 + 439.628112 0.0027901 + 169.588390 0.0080918 + 70.202116 0.0213527 + 30.413136 0.0474612 + 13.573606 0.0986591 + 6.170823 0.0603676 + 2.824181 -0.6838183 + 1.279087 0.4014076 + 0.557780 0.4133813 + 0.224436 -0.4292086 +P 10 1.0 + 354.594487 0.0008764 + 94.058585 0.0061813 + 32.292988 0.0274322 + 13.380424 0.0802137 + 6.232206 0.1847667 + 3.052498 0.3439764 + 1.485040 0.5135391 + 0.688077 0.5983117 + 0.297126 0.4515944 + 0.120061 0.1211566 +P 10 1.0 + 354.594487 0.0007646 + 94.058585 0.0054083 + 32.292988 0.0243714 + 13.380424 0.0710079 + 6.232206 0.1787299 + 3.052498 0.4091166 + 1.485040 0.4547729 + 0.688077 -0.2073505 + 0.297126 -0.6699464 + 0.120061 -0.3104392 +P 10 1.0 + 354.594487 0.0006986 + 94.058585 0.0051621 + 32.292988 0.0246353 + 13.380424 0.0769198 + 6.232206 0.2260825 + 3.052498 0.4071483 + 1.485040 -0.4005649 + 0.688077 -0.6134015 + 0.297126 0.1589883 + 0.120061 0.4632228 +D 7 1.0 + 15.937332 0.0171498 + 8.164929 0.0313011 + 4.183013 0.1939332 + 2.143019 0.5010858 + 1.097900 0.7080913 + 0.562470 0.4188931 + 0.288162 0.1821107 +D 7 1.0 + 15.937332 0.0199395 + 8.164929 0.0553829 + 4.183013 0.4055435 + 2.143019 0.6296390 + 1.097900 -0.1992590 + 0.562470 -0.5229877 + 0.288162 -0.3498630 +F 6 1.0 + 15.500222 0.0039473 + 7.879849 0.0299023 + 4.005879 0.2237411 + 2.036469 0.6923604 + 1.035280 0.6017837 + 0.526305 0.3279080 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/HE_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/HE_FANO-TZ_gaussian.txt index 89824ca..7433c2b 100644 --- a/FANO-NZ/FANO-TZ/gaussian/HE_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/HE_FANO-TZ_gaussian.txt @@ -1,61 +1,59 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -HE 0 -S 10 1.00 - 4830.0398640 0.0001051 - 729.2429710 0.0008274 - 162.9278880 0.0043958 - 46.5002370 0.0177745 - 15.3811580 0.0604393 - 5.5578720 0.1727267 - 2.1235890 0.3838561 - 0.8430400 0.6199012 - 0.3428500 0.6227484 - 0.1396870 0.2161898 -S 10 1.00 - 4830.0398640 0.0000824 - 729.2429710 0.0006520 - 162.9278880 0.0034762 - 46.5002370 0.0146714 - 15.3811580 0.0561758 - 5.5578720 0.2230841 - 2.1235890 0.5782693 - 0.8430400 0.2023253 - 0.3428500 -0.6774590 - 0.1396870 -0.3355122 -S 10 1.00 - 4830.0398640 0.0000596 - 729.2429710 0.0005441 - 162.9278880 0.0024209 - 46.5002370 0.0144866 - 15.3811580 0.0623797 - 5.5578720 0.3977541 - 2.1235890 0.0802949 - 0.8430400 -0.8235630 - 0.3428500 0.2584255 - 0.1396870 0.2935940 -P 6 1.00 - 24.3183740 0.0056512 - 10.3354900 0.0220451 - 4.3926600 0.1359837 - 1.8669130 0.5465516 - 0.7934520 0.7619289 - 0.3372230 0.3189612 -P 6 1.00 - 24.3183740 0.0148219 - 10.3354900 0.0588850 - 4.3926600 0.4676164 - 1.8669130 0.5678715 - 0.7934520 -0.5053722 - 0.3372230 -0.4469548 -D 5 1.00 - 16.1408820 0.0080042 - 7.0022480 0.0540712 - 3.0377200 0.4435463 - 1.3178260 0.8011998 - 0.5717000 0.3979420 +HE 0 +S 10 1.0 + 4830.039864 0.0001051 + 729.242971 0.0008274 + 162.927888 0.0043958 + 46.500237 0.0177745 + 15.381158 0.0604393 + 5.557872 0.1727267 + 2.123589 0.3838561 + 0.843040 0.6199012 + 0.342850 0.6227484 + 0.139687 0.2161898 +S 10 1.0 + 4830.039864 0.0000824 + 729.242971 0.0006520 + 162.927888 0.0034762 + 46.500237 0.0146714 + 15.381158 0.0561758 + 5.557872 0.2230841 + 2.123589 0.5782693 + 0.843040 0.2023253 + 0.342850 -0.6774590 + 0.139687 -0.3355122 +S 10 1.0 + 4830.039864 0.0000596 + 729.242971 0.0005441 + 162.927888 0.0024209 + 46.500237 0.0144866 + 15.381158 0.0623797 + 5.557872 0.3977541 + 2.123589 0.0802949 + 0.843040 -0.8235630 + 0.342850 0.2584255 + 0.139687 0.2935940 +P 6 1.0 + 24.318374 0.0056512 + 10.335490 0.0220451 + 4.392660 0.1359837 + 1.866913 0.5465516 + 0.793452 0.7619289 + 0.337223 0.3189612 +P 6 1.0 + 24.318374 0.0148219 + 10.335490 0.0588850 + 4.392660 0.4676164 + 1.866913 0.5678715 + 0.793452 -0.5053722 + 0.337223 -0.4469548 +D 5 1.0 + 16.140882 0.0080042 + 7.002248 0.0540712 + 3.037720 0.4435463 + 1.317826 0.8011998 + 0.571700 0.3979420 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/H_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/H_FANO-TZ_gaussian.txt index 20e388a..bcdbb74 100644 --- a/FANO-NZ/FANO-TZ/gaussian/H_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/H_FANO-TZ_gaussian.txt @@ -1,55 +1,53 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -H 0 -S 9 1.00 - 837.3565790 0.0000942 - 123.4588050 0.0007550 - 27.6800140 0.0039564 - 7.8443510 0.0161511 - 2.5635170 0.0524165 - 0.9330970 0.1187161 - 0.3731530 0.2019413 - 0.1593170 0.1760460 - 0.0670560 0.0363439 -S 9 1.00 - 837.3565790 0.0001050 - 123.4588050 0.0008261 - 27.6800140 0.0045649 - 7.8443510 0.0192329 - 2.5635170 0.0888390 - 0.9330970 0.3472684 - 0.3731530 0.0661802 - 0.1593170 -0.4252670 - 0.0670560 -0.1033785 -S 9 1.00 - 837.3565790 0.0000941 - 123.4588050 0.0006984 - 27.6800140 0.0044199 - 7.8443510 0.0217301 - 2.5635170 0.1832408 - 0.9330970 -0.1772017 - 0.3731530 -0.6766767 - 0.1593170 0.4743323 - 0.0670560 0.1655691 -P 5 1.00 - 5.3318730 0.0074645 - 2.4367010 0.0156054 - 1.1135890 0.1322438 - 0.5089170 0.2287702 - 0.2325790 0.1881628 -P 5 1.00 - 5.3318730 0.0149812 - 2.4367010 0.1100637 - 1.1135890 0.3659117 - 0.5089170 -0.0510704 - 0.2325790 -0.4114908 -D 4 1.00 - 4.5489960 0.0011829 - 2.0571590 0.0311443 - 0.9302940 0.1131471 - 0.4207000 0.1353299 +H 0 +S 9 1.0 + 837.356579 0.0000942 + 123.458805 0.0007550 + 27.680014 0.0039564 + 7.844351 0.0161511 + 2.563517 0.0524165 + 0.933097 0.1187161 + 0.373153 0.2019413 + 0.159317 0.1760460 + 0.067056 0.0363439 +S 9 1.0 + 837.356579 0.0001050 + 123.458805 0.0008261 + 27.680014 0.0045649 + 7.844351 0.0192329 + 2.563517 0.0888390 + 0.933097 0.3472684 + 0.373153 0.0661802 + 0.159317 -0.4252670 + 0.067056 -0.1033785 +S 9 1.0 + 837.356579 0.0000941 + 123.458805 0.0006984 + 27.680014 0.0044199 + 7.844351 0.0217301 + 2.563517 0.1832408 + 0.933097 -0.1772017 + 0.373153 -0.6766767 + 0.159317 0.4743323 + 0.067056 0.1655691 +P 5 1.0 + 5.331873 0.0074645 + 2.436701 0.0156054 + 1.113589 0.1322438 + 0.508917 0.2287702 + 0.232579 0.1881628 +P 5 1.0 + 5.331873 0.0149812 + 2.436701 0.1100637 + 1.113589 0.3659117 + 0.508917 -0.0510704 + 0.232579 -0.4114908 +D 4 1.0 + 4.548996 0.0011829 + 2.057159 0.0311443 + 0.930294 0.1131471 + 0.420700 0.1353299 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/NE_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/NE_FANO-TZ_gaussian.txt index af85a98..ef32321 100644 --- a/FANO-NZ/FANO-TZ/gaussian/NE_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/NE_FANO-TZ_gaussian.txt @@ -1,128 +1,126 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -NE 0 -S 15 1.00 - 312544.6873000 0.0000106 - 50787.7069200 0.0000778 - 11399.4429700 0.0004237 - 3219.2939940 0.0017529 - 1067.0663660 0.0060636 - 395.0140650 0.0181540 - 157.9071280 0.0468455 - 66.7089680 0.0974566 - 29.3859170 0.1384550 - 13.3753880 0.0740060 - 6.2357970 -0.0030151 - 2.9415450 0.2580262 - 1.3766260 0.6259235 - 0.6196670 0.6779816 - 0.2561770 0.2127571 -S 15 1.00 - 312544.6873000 0.0000295 - 50787.7069200 0.0002163 - 11399.4429700 0.0011790 - 3219.2939940 0.0048850 - 1067.0663660 0.0169807 - 395.0140650 0.0514340 - 157.9071280 0.1366386 - 66.7089680 0.3041176 - 29.3859170 0.5197335 - 13.3753880 0.5553849 - 6.2357970 0.2401261 - 2.9415450 -0.1121701 - 1.3766260 -0.3201745 - 0.6196670 -0.3500175 - 0.2561770 -0.1097327 -S 15 1.00 - 312544.6873000 0.0000036 - 50787.7069200 0.0000266 - 11399.4429700 0.0001453 - 3219.2939940 0.0006037 - 1067.0663660 0.0021116 - 395.0140650 0.0065082 - 157.9071280 0.0179719 - 66.7089680 0.0435219 - 29.3859170 0.0884961 - 13.3753880 0.1421050 - 6.2357970 0.0729318 - 2.9415450 -0.5022446 - 1.3766260 -0.5471105 - 0.6196670 0.5171166 - 0.2561770 0.3813162 -S 15 1.00 - 312544.6873000 0.0000021 - 50787.7069200 0.0000156 - 11399.4429700 0.0000812 - 3219.2939940 0.0003605 - 1067.0663660 0.0011597 - 395.0140650 0.0040244 - 157.9071280 0.0098871 - 66.7089680 0.0294918 - 29.3859170 0.0495980 - 13.3753880 0.1358980 - 6.2357970 -0.1230270 - 2.9415450 -0.6214028 - 1.3766260 0.6656364 - 0.6196670 0.1355016 - 0.2561770 -0.3396719 -P 10 1.00 - 559.2593190 0.0006302 - 135.6639700 0.0054278 - 42.9895110 0.0278549 - 16.7591690 0.0891202 - 7.5268760 0.2067340 - 3.6452530 0.3649067 - 1.7903200 0.5124487 - 0.8470070 0.5778962 - 0.3722610 0.4493234 - 0.1495940 0.1299875 -P 10 1.00 - 559.2593190 0.0005594 - 135.6639700 0.0048435 - 42.9895110 0.0252494 - 16.7591690 0.0818580 - 7.5268760 0.2098889 - 3.6452530 0.4372718 - 1.7903200 0.3932896 - 0.8470070 -0.2421432 - 0.3722610 -0.6810939 - 0.1495940 -0.2831590 -P 10 1.00 - 559.2593190 0.0005311 - 135.6639700 0.0045566 - 42.9895110 0.0261575 - 16.7591690 0.0841888 - 7.5268760 0.2764635 - 3.6452530 0.3939736 - 1.7903200 -0.4657472 - 0.8470070 -0.5566839 - 0.3722610 0.3547612 - 0.1495940 0.3284612 -D 7 1.00 - 24.3527310 0.0120698 - 12.1763050 0.0249500 - 6.0881220 0.1501837 - 3.0440460 0.4542005 - 1.5220150 0.7208542 - 0.7610040 0.4573332 - 0.3805000 0.2039464 -D 7 1.00 - 24.3527310 0.0140497 - 12.1763050 0.0390179 - 6.0881220 0.3117748 - 3.0440460 0.6697242 - 1.5220150 -0.0639989 - 0.7610040 -0.5378839 - 0.3805000 -0.3989125 -F 6 1.00 - 17.4142900 0.0044945 - 9.0364810 0.0372098 - 4.6891370 0.2714300 - 2.4332490 0.7209350 - 1.2626420 0.5758230 - 0.6552000 0.2712961 +NE 0 +S 15 1.0 + 312544.687300 0.0000106 + 50787.706920 0.0000778 + 11399.442970 0.0004237 + 3219.293994 0.0017529 + 1067.066366 0.0060636 + 395.014065 0.0181540 + 157.907128 0.0468455 + 66.708968 0.0974566 + 29.385917 0.1384550 + 13.375388 0.0740060 + 6.235797 -0.0030151 + 2.941545 0.2580262 + 1.376626 0.6259235 + 0.619667 0.6779816 + 0.256177 0.2127571 +S 15 1.0 + 312544.687300 0.0000295 + 50787.706920 0.0002163 + 11399.442970 0.0011790 + 3219.293994 0.0048850 + 1067.066366 0.0169807 + 395.014065 0.0514340 + 157.907128 0.1366386 + 66.708968 0.3041176 + 29.385917 0.5197335 + 13.375388 0.5553849 + 6.235797 0.2401261 + 2.941545 -0.1121701 + 1.376626 -0.3201745 + 0.619667 -0.3500175 + 0.256177 -0.1097327 +S 15 1.0 + 312544.687300 0.0000036 + 50787.706920 0.0000266 + 11399.442970 0.0001453 + 3219.293994 0.0006037 + 1067.066366 0.0021116 + 395.014065 0.0065082 + 157.907128 0.0179719 + 66.708968 0.0435219 + 29.385917 0.0884961 + 13.375388 0.1421050 + 6.235797 0.0729318 + 2.941545 -0.5022446 + 1.376626 -0.5471105 + 0.619667 0.5171166 + 0.256177 0.3813162 +S 15 1.0 + 312544.687300 0.0000021 + 50787.706920 0.0000156 + 11399.442970 0.0000812 + 3219.293994 0.0003605 + 1067.066366 0.0011597 + 395.014065 0.0040244 + 157.907128 0.0098871 + 66.708968 0.0294918 + 29.385917 0.0495980 + 13.375388 0.1358980 + 6.235797 -0.1230270 + 2.941545 -0.6214028 + 1.376626 0.6656364 + 0.619667 0.1355016 + 0.256177 -0.3396719 +P 10 1.0 + 559.259319 0.0006302 + 135.663970 0.0054278 + 42.989511 0.0278549 + 16.759169 0.0891202 + 7.526876 0.2067340 + 3.645253 0.3649067 + 1.790320 0.5124487 + 0.847007 0.5778962 + 0.372261 0.4493234 + 0.149594 0.1299875 +P 10 1.0 + 559.259319 0.0005594 + 135.663970 0.0048435 + 42.989511 0.0252494 + 16.759169 0.0818580 + 7.526876 0.2098889 + 3.645253 0.4372718 + 1.790320 0.3932896 + 0.847007 -0.2421432 + 0.372261 -0.6810939 + 0.149594 -0.2831590 +P 10 1.0 + 559.259319 0.0005311 + 135.663970 0.0045566 + 42.989511 0.0261575 + 16.759169 0.0841888 + 7.526876 0.2764635 + 3.645253 0.3939736 + 1.790320 -0.4657472 + 0.847007 -0.5566839 + 0.372261 0.3547612 + 0.149594 0.3284612 +D 7 1.0 + 24.352731 0.0120698 + 12.176305 0.0249500 + 6.088122 0.1501837 + 3.044046 0.4542005 + 1.522015 0.7208542 + 0.761004 0.4573332 + 0.380500 0.2039464 +D 7 1.0 + 24.352731 0.0140497 + 12.176305 0.0390179 + 6.088122 0.3117748 + 3.044046 0.6697242 + 1.522015 -0.0639989 + 0.761004 -0.5378839 + 0.380500 -0.3989125 +F 6 1.0 + 17.414290 0.0044945 + 9.036481 0.0372098 + 4.689137 0.2714300 + 2.433249 0.7209350 + 1.262642 0.5758230 + 0.655200 0.2712961 **** diff --git a/FANO-NZ/FANO-TZ/gaussian/N_FANO-TZ_gaussian.txt b/FANO-NZ/FANO-TZ/gaussian/N_FANO-TZ_gaussian.txt index b4e9ba3..5e23b72 100644 --- a/FANO-NZ/FANO-TZ/gaussian/N_FANO-TZ_gaussian.txt +++ b/FANO-NZ/FANO-TZ/gaussian/N_FANO-TZ_gaussian.txt @@ -1,118 +1,116 @@ ! FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. Bartlett The Journal of Chemical Physics 149, 064105 (2018); https://doi.org/10.1063/1.5039741 -! -**** -N 0 -S 14 1.00 - 73027.0995300 0.0000861 - 13006.9357000 0.0005565 - 3085.0052020 0.0028746 - 902.4964980 0.0114056 - 306.8769050 0.0380392 - 115.9661650 0.1089295 - 47.1153690 0.2648738 - 20.0894380 0.5127249 - 8.8297390 0.6836002 - 3.9426890 0.4263029 - 1.7639150 0.0562035 - 0.7781490 -0.0178354 - 0.3315040 -0.0292326 - 0.1325480 -0.0113544 -S 14 1.00 - 73027.0995300 0.0000127 - 13006.9357000 0.0000824 - 3085.0052020 0.0004259 - 902.4964980 0.0016970 - 306.8769050 0.0057192 - 115.9661650 0.0168171 - 47.1153690 0.0432958 - 20.0894380 0.0949091 - 8.8297390 0.1687003 - 3.9426890 0.1808815 - 1.7639150 -0.0795995 - 0.7781490 -0.5388887 - 0.3315040 -0.7343445 - 0.1325480 -0.3026917 -S 14 1.00 - 73027.0995300 0.0000081 - 13006.9357000 0.0000530 - 3085.0052020 0.0002717 - 902.4964980 0.0010962 - 306.8769050 0.0036387 - 115.9661650 0.0109600 - 47.1153690 0.0276608 - 20.0894380 0.0633387 - 8.8297390 0.1091879 - 3.9426890 0.1477906 - 1.7639150 -0.2401707 - 0.7781490 -0.7222937 - 0.3315040 0.2466300 - 0.1325480 0.5666638 -S 14 1.00 - 73027.0995300 0.0000051 - 13006.9357000 0.0000337 - 3085.0052020 0.0001709 - 902.4964980 0.0007019 - 306.8769050 0.0022954 - 115.9661650 0.0072233 - 47.1153690 0.0183569 - 20.0894380 0.0453765 - 8.8297390 0.0799524 - 3.9426890 0.0987852 - 1.7639150 -0.5748554 - 0.7781490 0.1241837 - 0.3315040 0.6272211 - 0.1325480 -0.4920451 -P 9 1.00 - 151.4935990 0.0014016 - 40.9598840 0.0089248 - 14.4370110 0.0361072 - 5.8532440 0.1088272 - 2.5531790 0.2647524 - 1.1595980 0.4758313 - 0.5359910 0.6036089 - 0.2429480 0.5381675 - 0.1001280 0.1905101 -P 9 1.00 - 151.4935990 0.0010787 - 40.9598840 0.0070709 - 14.4370110 0.0274723 - 5.8532440 0.0804627 - 2.5531790 0.2320473 - 1.1595980 0.5961968 - 0.5359910 0.1862449 - 0.2429480 -0.3231860 - 0.1001280 -0.6665486 -P 9 1.00 - 151.4935990 0.0006781 - 40.9598840 0.0036050 - 14.4370110 0.0218935 - 5.8532440 0.0556637 - 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FANO-TZ - Frozen Atomic Natural Orbital- Triple Zeta basis sets -! +! ! Please cite ! Daniel Claudino and Rodney J. 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