From 1c24787733e03f7bd1c264970d9b4d1213aefd3b Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Thu, 16 Jun 2016 12:59:28 -0400
Subject: [PATCH] Update benchmarks.
---
.../bilayer}/bilayer_340800.geo | 0
.../bilayer}/bilayer_56800.pdb | 0
.../data/{ => benchmarks/bilayer}/ffield-bio | 0
.../{dna.pdb => benchmarks/dna/dna_19733.pdb} | 0
.../data/{ => benchmarks/dna}/ffield-dna | 0
.../data/{ => benchmarks/silica}/ffield.water | 0
.../silica}/silica_300000.geo | 0
.../data/benchmarks/silica/silica_6000.pdb | 6001 +++++++++++++++++
.../silica}/silica_72000.geo | 0
.../data/benchmarks/water/ffield.water | 364 +
.../water}/water_327000.geo | 0
.../{ => benchmarks/water}/water_6540.pdb | 0
.../water}/water_78480.geo | 0
.../data/{ => water-systems}/water_52320.cus | 0
.../data/{ => water-systems}/water_52320.pdb | 0
.../data/{ => water-systems}/water_80000.geo | 0
16 files changed, 6365 insertions(+)
rename puremd_rc_1003/data/{ => benchmarks/bilayer}/bilayer_340800.geo (100%)
rename puremd_rc_1003/data/{ => benchmarks/bilayer}/bilayer_56800.pdb (100%)
rename puremd_rc_1003/data/{ => benchmarks/bilayer}/ffield-bio (100%)
rename puremd_rc_1003/data/{dna.pdb => benchmarks/dna/dna_19733.pdb} (100%)
rename puremd_rc_1003/data/{ => benchmarks/dna}/ffield-dna (100%)
rename puremd_rc_1003/data/{ => benchmarks/silica}/ffield.water (100%)
rename puremd_rc_1003/data/{silica-systems/silica-6 => benchmarks/silica}/silica_300000.geo (100%)
create mode 100644 puremd_rc_1003/data/benchmarks/silica/silica_6000.pdb
rename puremd_rc_1003/data/{silica-systems/silica-6 => benchmarks/silica}/silica_72000.geo (100%)
create mode 100644 puremd_rc_1003/data/benchmarks/water/ffield.water
rename puremd_rc_1003/data/{water-systems/water-6 => benchmarks/water}/water_327000.geo (100%)
rename puremd_rc_1003/data/{ => benchmarks/water}/water_6540.pdb (100%)
rename puremd_rc_1003/data/{water-systems/water-6 => benchmarks/water}/water_78480.geo (100%)
rename puremd_rc_1003/data/{ => water-systems}/water_52320.cus (100%)
rename puremd_rc_1003/data/{ => water-systems}/water_52320.pdb (100%)
rename puremd_rc_1003/data/{ => water-systems}/water_80000.geo (100%)
diff --git a/puremd_rc_1003/data/bilayer_340800.geo b/puremd_rc_1003/data/benchmarks/bilayer/bilayer_340800.geo
similarity index 100%
rename from puremd_rc_1003/data/bilayer_340800.geo
rename to puremd_rc_1003/data/benchmarks/bilayer/bilayer_340800.geo
diff --git a/puremd_rc_1003/data/bilayer_56800.pdb b/puremd_rc_1003/data/benchmarks/bilayer/bilayer_56800.pdb
similarity index 100%
rename from puremd_rc_1003/data/bilayer_56800.pdb
rename to puremd_rc_1003/data/benchmarks/bilayer/bilayer_56800.pdb
diff --git a/puremd_rc_1003/data/ffield-bio b/puremd_rc_1003/data/benchmarks/bilayer/ffield-bio
similarity index 100%
rename from puremd_rc_1003/data/ffield-bio
rename to puremd_rc_1003/data/benchmarks/bilayer/ffield-bio
diff --git a/puremd_rc_1003/data/dna.pdb b/puremd_rc_1003/data/benchmarks/dna/dna_19733.pdb
similarity index 100%
rename from puremd_rc_1003/data/dna.pdb
rename to puremd_rc_1003/data/benchmarks/dna/dna_19733.pdb
diff --git a/puremd_rc_1003/data/ffield-dna b/puremd_rc_1003/data/benchmarks/dna/ffield-dna
similarity index 100%
rename from puremd_rc_1003/data/ffield-dna
rename to puremd_rc_1003/data/benchmarks/dna/ffield-dna
diff --git a/puremd_rc_1003/data/ffield.water b/puremd_rc_1003/data/benchmarks/silica/ffield.water
similarity index 100%
rename from puremd_rc_1003/data/ffield.water
rename to puremd_rc_1003/data/benchmarks/silica/ffield.water
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/silica_300000.geo b/puremd_rc_1003/data/benchmarks/silica/silica_300000.geo
similarity index 100%
rename from puremd_rc_1003/data/silica-systems/silica-6/silica_300000.geo
rename to puremd_rc_1003/data/benchmarks/silica/silica_300000.geo
diff --git a/puremd_rc_1003/data/benchmarks/silica/silica_6000.pdb b/puremd_rc_1003/data/benchmarks/silica/silica_6000.pdb
new file mode 100644
index 00000000..e5c58216
--- /dev/null
+++ b/puremd_rc_1003/data/benchmarks/silica/silica_6000.pdb
@@ -0,0 +1,6001 @@
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+ATOM 1888 O REX 1 30.960 48.535 21.988 1.00 0.00 0 O
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+ATOM 1892 O REX 1 35.987 29.419 48.327 1.00 0.00 0 O
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+ATOM 1895 O REX 1 23.887 28.407 37.617 1.00 0.00 0 O
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+ATOM 1897 O REX 1 48.629 17.155 39.555 1.00 0.00 0 O
+ATOM 1898 O REX 1 27.661 19.712 41.812 1.00 0.00 0 O
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+ATOM 1900 O REX 1 31.592 26.928 45.359 1.00 0.00 0 O
+ATOM 1901 O REX 1 48.082 30.121 28.193 1.00 0.00 0 O
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+ATOM 1903 O REX 1 30.146 23.972 46.318 1.00 0.00 0 O
+ATOM 1904 SI REX 1 27.735 21.695 35.932 1.00 0.00 0 SI
+ATOM 1905 O REX 1 59.257 15.261 44.340 1.00 0.00 0 O
+ATOM 1906 O REX 1 54.924 16.439 2.860 1.00 0.00 0 O
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+ATOM 1913 O REX 1 42.725 22.777 2.440 1.00 0.00 0 O
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+ATOM 1916 SI REX 1 35.567 15.388 51.232 1.00 0.00 0 SI
+ATOM 1917 SI REX 1 40.631 27.891 1.786 1.00 0.00 0 SI
+ATOM 1918 O REX 1 24.181 11.761 50.697 1.00 0.00 0 O
+ATOM 1919 O REX 1 39.242 15.936 48.660 1.00 0.00 0 O
+ATOM 1920 O REX 1 58.836 16.418 48.884 1.00 0.00 0 O
+ATOM 1921 O REX 1 37.824 37.465 47.811 1.00 0.00 0 O
+ATOM 1922 O REX 1 57.096 29.576 46.082 1.00 0.00 0 O
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+ATOM 1924 O REX 1 31.406 26.959 5.639 1.00 0.00 0 O
+ATOM 1925 O REX 1 51.311 16.363 48.559 1.00 0.00 0 O
+ATOM 1926 O REX 1 32.033 24.530 44.699 1.00 0.00 0 O
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+ATOM 1928 SI REX 1 31.464 17.437 7.082 1.00 0.00 0 SI
+ATOM 1929 SI REX 1 48.708 14.030 0.871 1.00 0.00 0 SI
+ATOM 1930 O REX 1 40.826 29.586 19.436 1.00 0.00 0 O
+ATOM 1931 O REX 1 37.122 37.703 11.560 1.00 0.00 0 O
+ATOM 1932 SI REX 1 42.852 39.622 11.551 1.00 0.00 0 SI
+ATOM 1933 SI REX 1 49.175 17.634 22.101 1.00 0.00 0 SI
+ATOM 1934 SI REX 1 49.607 36.035 6.463 1.00 0.00 0 SI
+ATOM 1935 O REX 1 51.054 39.024 8.390 1.00 0.00 0 O
+ATOM 1936 O REX 1 47.532 47.146 27.834 1.00 0.00 0 O
+ATOM 1937 O REX 1 44.689 35.289 14.478 1.00 0.00 0 O
+ATOM 1938 O REX 1 33.691 40.739 21.540 1.00 0.00 0 O
+ATOM 1939 O REX 1 42.785 22.459 35.826 1.00 0.00 0 O
+ATOM 1940 O REX 1 49.263 26.910 16.563 1.00 0.00 0 O
+ATOM 1941 O REX 1 43.359 34.146 9.080 1.00 0.00 0 O
+ATOM 1942 O REX 1 44.156 33.070 21.515 1.00 0.00 0 O
+ATOM 1943 SI REX 1 42.731 35.493 19.369 1.00 0.00 0 SI
+ATOM 1944 O REX 1 38.106 28.246 12.442 1.00 0.00 0 O
+ATOM 1945 O REX 1 36.245 29.532 19.575 1.00 0.00 0 O
+ATOM 1946 SI REX 1 38.652 18.833 31.552 1.00 0.00 0 SI
+ATOM 1947 SI REX 1 35.507 21.907 19.122 1.00 0.00 0 SI
+ATOM 1948 O REX 1 29.740 27.884 25.440 1.00 0.00 0 O
+ATOM 1949 SI REX 1 43.425 28.986 30.186 1.00 0.00 0 SI
+ATOM 1950 O REX 1 45.424 22.018 31.521 1.00 0.00 0 O
+ATOM 1951 O REX 1 37.596 24.771 13.825 1.00 0.00 0 O
+ATOM 1952 O REX 1 30.218 19.211 40.901 1.00 0.00 0 O
+ATOM 1953 SI REX 1 37.767 19.842 34.305 1.00 0.00 0 SI
+ATOM 1954 O REX 1 36.550 24.603 30.342 1.00 0.00 0 O
+ATOM 1955 SI REX 1 43.513 35.382 24.748 1.00 0.00 0 SI
+ATOM 1956 O REX 1 31.567 17.261 27.474 1.00 0.00 0 O
+ATOM 1957 O REX 1 42.437 28.416 31.241 1.00 0.00 0 O
+ATOM 1958 O REX 1 40.420 31.544 11.429 1.00 0.00 0 O
+ATOM 1959 SI REX 1 43.781 22.243 36.943 1.00 0.00 0 SI
+ATOM 1960 O REX 1 35.335 22.139 36.734 1.00 0.00 0 O
+ATOM 1961 SI REX 1 38.289 26.188 42.447 1.00 0.00 0 SI
+ATOM 1962 O REX 1 33.908 27.630 40.957 1.00 0.00 0 O
+ATOM 1963 O REX 1 42.068 24.854 39.480 1.00 0.00 0 O
+ATOM 1964 O REX 1 53.180 21.233 49.087 1.00 0.00 0 O
+ATOM 1965 O REX 1 43.553 13.313 42.105 1.00 0.00 0 O
+ATOM 1966 SI REX 1 34.468 22.593 35.453 1.00 0.00 0 SI
+ATOM 1967 SI REX 1 38.585 21.338 29.719 1.00 0.00 0 SI
+ATOM 1968 O REX 1 42.661 34.335 42.539 1.00 0.00 0 O
+ATOM 1969 O REX 1 26.029 26.185 31.507 1.00 0.00 0 O
+ATOM 1970 O REX 1 26.192 23.300 26.360 1.00 0.00 0 O
+ATOM 1971 SI REX 1 35.764 38.323 34.235 1.00 0.00 0 SI
+ATOM 1972 O REX 1 38.353 28.164 32.313 1.00 0.00 0 O
+ATOM 1973 SI REX 1 45.099 27.608 40.969 1.00 0.00 0 SI
+ATOM 1974 O REX 1 30.638 28.445 39.612 1.00 0.00 0 O
+ATOM 1975 O REX 1 51.977 26.142 6.654 1.00 0.00 0 O
+ATOM 1976 O REX 1 35.895 48.715 37.467 1.00 0.00 0 O
+ATOM 1977 SI REX 1 34.286 33.886 45.559 1.00 0.00 0 SI
+ATOM 1978 SI REX 1 30.025 27.368 45.536 1.00 0.00 0 SI
+ATOM 1979 O REX 1 30.298 18.367 51.361 1.00 0.00 0 O
+ATOM 1980 O REX 1 45.082 41.620 47.662 1.00 0.00 0 O
+ATOM 1981 O REX 1 28.774 36.280 2.305 1.00 0.00 0 O
+ATOM 1982 SI REX 1 54.258 25.818 47.012 1.00 0.00 0 SI
+ATOM 1983 O REX 1 48.183 33.450 45.138 1.00 0.00 0 O
+ATOM 1984 O REX 1 39.145 45.860 46.845 1.00 0.00 0 O
+ATOM 1985 O REX 1 41.376 29.775 40.986 1.00 0.00 0 O
+ATOM 1986 SI REX 1 48.419 21.986 8.683 1.00 0.00 0 SI
+ATOM 1987 O REX 1 45.832 41.023 3.279 1.00 0.00 0 O
+ATOM 1988 O REX 1 39.431 30.006 42.802 1.00 0.00 0 O
+ATOM 1989 O REX 1 52.645 31.011 38.561 1.00 0.00 0 O
+ATOM 1990 O REX 1 40.860 34.206 2.565 1.00 0.00 0 O
+ATOM 1991 O REX 1 42.489 30.002 49.730 1.00 0.00 0 O
+ATOM 1992 O REX 1 27.755 26.638 49.767 1.00 0.00 0 O
+ATOM 1993 O REX 1 39.321 28.373 44.782 1.00 0.00 0 O
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+ATOM 1995 SI REX 1 47.584 25.586 45.398 1.00 0.00 0 SI
+ATOM 1996 O REX 1 42.307 33.820 0.639 1.00 0.00 0 O
+ATOM 1997 SI REX 1 44.940 19.120 1.973 1.00 0.00 0 SI
+ATOM 1998 O REX 1 41.365 23.924 44.113 1.00 0.00 0 O
+ATOM 1999 O REX 1 40.599 35.292 4.898 1.00 0.00 0 O
+ATOM 2000 O REX 1 55.013 17.777 19.856 1.00 0.00 0 O
+ATOM 2001 O REX 1 44.222 42.544 43.222 1.00 0.00 0 O
+ATOM 2002 SI REX 1 43.506 33.593 51.232 1.00 0.00 0 SI
+ATOM 2003 O REX 1 43.403 22.892 45.193 1.00 0.00 0 O
+ATOM 2004 SI REX 1 36.622 28.912 49.626 1.00 0.00 0 SI
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+ATOM 2012 O REX 1 42.984 26.659 32.900 1.00 0.00 0 O
+ATOM 2013 O REX 1 57.693 20.570 37.880 1.00 0.00 0 O
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+ATOM 2017 O REX 1 43.417 28.749 4.808 1.00 0.00 0 O
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+ATOM 2019 O REX 1 50.587 31.250 34.353 1.00 0.00 0 O
+ATOM 2020 O REX 1 48.251 35.425 7.209 1.00 0.00 0 O
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+ATOM 5977 SI REX 1 48.365 29.173 32.027 1.00 0.00 0 SI
+ATOM 5978 O REX 1 48.835 28.381 22.276 1.00 0.00 0 O
+ATOM 5979 O REX 1 40.481 28.447 17.137 1.00 0.00 0 O
+ATOM 5980 SI REX 1 54.632 47.961 23.573 1.00 0.00 0 SI
+ATOM 5981 O REX 1 36.995 30.517 13.177 1.00 0.00 0 O
+ATOM 5982 O REX 1 35.053 48.890 21.257 1.00 0.00 0 O
+ATOM 5983 SI REX 1 56.134 4.188 11.645 1.00 0.00 0 SI
+ATOM 5984 O REX 1 31.503 41.736 20.653 1.00 0.00 0 O
+ATOM 5985 SI REX 1 53.665 37.773 22.948 1.00 0.00 0 SI
+ATOM 5986 O REX 1 53.824 38.047 31.170 1.00 0.00 0 O
+ATOM 5987 SI REX 1 53.633 39.410 30.425 1.00 0.00 0 SI
+ATOM 5988 SI REX 1 44.064 44.885 22.796 1.00 0.00 0 SI
+ATOM 5989 O REX 1 57.789 9.873 13.108 1.00 0.00 0 O
+ATOM 5990 O REX 1 49.182 31.385 26.274 1.00 0.00 0 O
+ATOM 5991 O REX 1 46.128 5.842 32.667 1.00 0.00 0 O
+ATOM 5992 O REX 1 56.354 25.228 28.062 1.00 0.00 0 O
+ATOM 5993 SI REX 1 45.867 43.026 11.499 1.00 0.00 0 SI
+ATOM 5994 O REX 1 44.007 48.152 17.614 1.00 0.00 0 O
+ATOM 5995 O REX 1 26.690 38.264 17.268 1.00 0.00 0 O
+ATOM 5996 O REX 1 28.908 29.379 21.145 1.00 0.00 0 O
+ATOM 5997 SI REX 1 39.892 36.237 18.579 1.00 0.00 0 SI
+ATOM 5998 O REX 1 57.816 22.384 25.162 1.00 0.00 0 O
+ATOM 5999 SI REX 1 35.280 1.984 18.631 1.00 0.00 0 SI
+ATOM 6000 O REX 1 56.061 40.845 3.523 1.00 0.00 0 O
diff --git a/puremd_rc_1003/data/silica-systems/silica-6/silica_72000.geo b/puremd_rc_1003/data/benchmarks/silica/silica_72000.geo
similarity index 100%
rename from puremd_rc_1003/data/silica-systems/silica-6/silica_72000.geo
rename to puremd_rc_1003/data/benchmarks/silica/silica_72000.geo
diff --git a/puremd_rc_1003/data/benchmarks/water/ffield.water b/puremd_rc_1003/data/benchmarks/water/ffield.water
new file mode 100644
index 00000000..cb52c7f1
--- /dev/null
+++ b/puremd_rc_1003/data/benchmarks/water/ffield.water
@@ -0,0 +1,364 @@
+Reactive MD-force field: Water
+ 39 ! Number of general parameters
+ 50.0000 !Overcoordination parameter
+ 9.5469 !Overcoordination parameter
+ 26.5405 !Valency angle conjugation parameter
+ 1.7224 !Triple bond stabilisation parameter
+ 6.8702 !Triple bond stabilisation parameter
+ 60.4850 !C2-correction
+ 1.0588 !Undercoordination parameter
+ 4.6000 !Triple bond stabilisation parameter
+ 12.1176 !Undercoordination parameter
+ 13.3056 !Undercoordination parameter
+ -70.5044 !Triple bond stabilization energy
+ 0.0000 !Lower Taper-radius
+ 10.0000 !Upper Taper-radius
+ 2.8793 !Not used
+ 33.8667 !Valency undercoordination
+ 6.0891 !Valency angle/lone pair parameter
+ 1.0563 !Valency angle
+ 2.0384 !Valency angle parameter
+ 6.1431 !Not used
+ 6.9290 !Double bond/angle parameter
+ 0.3989 !Double bond/angle parameter: overcoord
+ 3.9954 !Double bond/angle parameter: overcoord
+ -2.4837 !Not used
+ 5.7796 !Torsion/BO parameter
+ 10.0000 !Torsion overcoordination
+ 1.9487 !Torsion overcoordination
+ -1.2327 !Conjugation 0 (not used)
+ 2.1645 !Conjugation
+ 1.5591 !vdWaals shielding
+ 0.1000 !Cutoff for bond order (*100)
+ 2.1365 !Valency angle conjugation parameter
+ 0.6991 !Overcoordination parameter
+ 50.0000 !Overcoordination parameter
+ 1.8512 !Valency/lone pair parameter
+ 0.5000 !Not used
+ 20.0000 !Not used
+ 5.0000 !Molecular energy (not used)
+ 0.0000 !Molecular energy (not used)
+ 2.6962 !Valency angle conjugation parameter
+ 15 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
+ alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
+ cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
+ ov/un;val1;n.u.;val3,vval4
+ C 1.3817 4.0000 12.0000 1.8903 0.1838 0.9000 1.1341 4.0000
+ 9.7559 2.1346 4.0000 34.9350 79.5548 5.9666 7.0000 0.0000
+ 1.2114 0.0000 202.5551 8.9539 34.9289 13.5366 0.8563 0.0000
+ -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
+ H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
+ 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
+ -0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
+ -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
+ O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
+ 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
+ 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
+ -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
+ N 1.2333 3.0000 14.0000 1.9324 0.1376 0.8596 1.1748 5.0000
+ 10.0667 7.8431 4.0000 32.2482 100.0000 6.8418 6.3404 2.0000
+ 1.0433 13.7673 119.9837 2.1961 3.0696 2.7683 0.9745 0.0000
+ -4.3875 2.6192 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
+ S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
+ 9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
+ 1.4601 9.7177 71.1843 5.7487 23.2859 12.7147 0.9745 0.0000
+ -11.0000 2.7466 1.0338 6.2998 2.8793 0.0000 0.0000 0.0000
+ Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
+ 11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
+ -1.0000 0.0000 126.5182 6.4918 8.5961 0.2368 0.8563 0.0000
+ -3.8112 3.1873 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Pt 1.9907 3.0000 195.0800 1.9980 0.2452 0.8218 -1.0000 3.0000
+ 12.8669 3.2118 3.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 142.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -6.7740 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Zr 2.1000 4.0000 91.2240 2.1970 0.2542 0.8218 -1.0000 4.0000
+ 12.8545 3.5938 4.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 107.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Ni 1.8503 2.0000 58.6900 1.9219 0.1582 0.8218 -1.0000 2.0000
+ 12.1238 4.0351 2.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 95.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ Au 1.8503 1.0000 196.9665 1.9219 0.1582 0.8218 -1.0000 1.0000
+ 12.1238 4.0351 1.0000 0.0000 0.0000 1.8038 7.3852 0.0000
+ -1.0000 0.0000 72.6300 6.2293 5.2294 0.1542 0.8563 0.0000
+ -3.2224 2.9867 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000
+ V 2.2657 3.0000 50.9415 1.7992 0.3005 0.6743 0.1000 5.0000
+ 12.3879 5.2243 3.0000 0.0000 0.0000 -0.3628 6.6023 0.0000
+ -1.0000 0.0000 117.6300 23.1946 6.5795 0.0000 0.8563 0.0000
+ -3.5389 1.5012 1.0338 3.0000 3.6411 0.0000 0.0000 0.0000
+ Bi 2.1949 3.0000 208.9804 2.4429 0.1607 0.4960 0.0535 5.0000
+ 12.9571 35.5167 3.0000 0.0000 0.0000 -0.1926 6.4153 0.0000
+ -1.0000 0.5785 52.6300 3.8978 0.9856 0.0314 0.8563 0.0000
+ -2.5000 5.0597 1.0338 6.0000 2.5791 0.0000 0.0000 0.0000
+ Ti 0.1000 4.0000 47.8800 2.0000 0.1659 0.6037 0.1000 4.0000
+ 13.2535 4.0063 4.0000 -5.0000 0.0000 -0.1864 5.9304 0.0000
+ -1.0000 0.0000 129.6300 22.8461 1.8515 0.0064 0.8563 0.0000
+ -3.4122 3.2711 1.0338 6.2998 2.2632 0.0000 0.0000 0.0000
+ Mo 2.4710 5.6504 95.9400 1.8000 0.3285 1.0000 0.1000 6.0000
+ 13.0000 45.0000 4.0000 0.0000 0.0000 0.6062 6.1484 0.0000
+ 0.1000 0.0000 152.6300 3.7659 0.0689 2.9902 0.8563 0.0000
+ -16.7660 3.1072 1.0338 8.0000 3.4590 0.0000 0.0000 0.0000
+ X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000
+ 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000
+ -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
+ -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
+ 40 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
+ pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
+ 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147
+ 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000
+ 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652
+ 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000
+ 2 2 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
+ 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
+ 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000
+ 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000
+ 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
+ 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
+ 1 4 134.1215 140.2179 79.9745 0.0163 -0.1428 1.0000 27.0617 0.2000
+ 0.1387 -0.3681 7.1611 1.0000 -0.1000 5.0825 1.0000 0.0000
+ 3 4 130.8596 169.4551 40.0000 0.3837 -0.1639 1.0000 35.0000 0.2000
+ 1.0000 -0.3579 7.0004 1.0000 -0.1193 6.8773 1.0000 0.0000
+ 4 4 157.9384 82.5526 152.5336 0.4010 -0.1034 1.0000 12.4261 0.5828
+ 0.1578 -0.1509 11.9186 1.0000 -0.0861 5.4271 1.0000 0.0000
+ 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
+ 1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
+ 2 4 231.8173 0.0000 0.0000 -0.3364 0.0000 1.0000 6.0000 0.4402
+ 8.8910 1.0000 0.0000 1.0000 -0.0327 6.5754 0.0000 0.0000
+ 1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
+ 0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
+ 2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
+ 9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
+ 3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
+ 0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
+ 4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
+ 0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
+ 5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
+ 0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
+ 6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
+ 0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
+ 2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
+ 17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
+ 3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
+ 1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
+ 4 6 185.4488 39.2832 43.3991 -0.1922 -0.3000 1.0000 36.0000 0.8217
+ 0.8538 -0.3887 4.4334 1.0000 -0.5241 4.4529 1.0000 0.0000
+ 7 7 90.1462 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3484
+ 1.0000 -0.2000 15.0000 1.0000 -0.1014 5.7631 0.0000 0.0000
+ 8 8 85.2900 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.5438
+ 1.0000 -0.2000 15.0000 1.0000 -0.1001 5.5699 0.0000 0.0000
+ 9 9 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 10 10 73.6182 0.0000 0.0000 0.0004 -0.2000 0.0000 16.0000 0.3418
+ 1.0000 -0.2000 15.0000 1.0000 -0.1015 5.7850 0.0000 0.0000
+ 11 11 36.2751 0.0000 0.0000 0.8059 -0.3000 0.0000 16.0000 0.1826
+ 0.3414 -0.3000 16.0000 1.0000 -0.0717 7.9108 0.0000 0.0000
+ 3 11 106.8008 67.5543 0.0000 0.0323 -0.3000 1.0000 36.0000 0.1000
+ 0.2670 -0.3402 16.0000 1.0000 -0.1761 4.6698 1.0000 0.0000
+ 2 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 11 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 12 12 66.0677 0.0000 0.0000 -0.9557 -0.2000 0.0000 16.0000 0.2865
+ 0.5847 -0.2000 15.0000 1.0000 -0.0856 5.2857 0.0000 0.0000
+ 3 12 152.2407 57.6204 0.0000 -0.8033 -0.3000 1.0000 36.0000 0.0498
+ 1.8097 -0.3800 16.0000 1.0000 -0.2379 8.0000 1.0000 0.0000
+ 2 12 95.9209 0.0000 0.0000 -0.0153 -0.3000 1.0000 36.0000 0.0100
+ 1.0000 -0.2062 8.6647 1.0000 -0.1911 4.0000 1.0000 0.0000
+ 1 12 78.9091 40.6322 0.0000 0.0040 -0.3000 1.0000 36.0000 0.0384
+ 0.0904 -0.1209 12.3682 1.0000 -0.1613 4.3849 1.0000 0.0000
+ 13 13 71.3016 10.0000 0.0000 -0.1571 -0.2000 0.0000 16.0000 0.3311
+ 0.1822 -0.2000 15.0000 1.0000 -0.1860 6.5172 0.0000 0.0000
+ 3 13 112.7130 29.8084 0.0000 -0.9010 -0.3000 1.0000 36.0000 0.5508
+ 0.1006 -0.2492 16.9476 1.0000 -0.1919 5.4797 1.0000 0.0000
+ 1 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 2 13 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 1.0000 0.0000
+ 1 14 0.5356 0.9614 0.0000 0.3817 -0.3000 1.0000 36.0000 0.2142
+ 0.6116 -0.2579 6.1366 1.0000 -0.0913 6.6008 1.0000 0.0000
+ 2 14 0.0000 0.0000 0.0000 -0.2872 -0.3000 1.0000 36.0000 0.0082
+ 1.7973 -0.3027 4.6243 1.0000 -0.4578 3.5219 1.0000 0.0000
+ 3 14 112.7070 10.0000 135.5011 0.9277 -0.2354 1.0000 19.1731 1.2334
+ 0.9822 -0.1837 7.2216 1.0000 -0.1264 6.1257 1.0000 0.0000
+ 14 14 44.6382 0.0000 0.0000 1.0000 -0.3000 0.0000 16.0000 0.2890
+ 0.3384 -0.3000 16.0000 1.0000 -0.1862 7.4588 0.0000 0.0000
+ 12 14 50.0000 0.0000 0.0000 0.1000 -0.3000 0.0000 16.0000 0.3000
+ 1.0000 -0.3000 16.0000 1.0000 -0.2000 8.0000 0.0000 0.0000
+ 20 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
+ 1 2 0.1239 1.4004 9.8467 1.1210 -1.0000 -1.0000
+ 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
+ 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000
+ 1 3 0.1156 1.8520 9.8317 1.2854 1.1352 1.0706
+ 1 4 0.1447 1.8766 9.7990 1.3436 1.1885 1.1363
+ 3 4 0.1048 2.0003 10.1220 1.3173 1.1096 1.0206
+ 2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
+ 3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
+ 1 11 0.1995 2.2133 13.0000 0.0102 1.4868 -1.0000
+ 2 11 0.1319 1.5855 12.5457 0.0099 1.5065 -1.0000
+ 3 11 0.0813 1.8649 10.8791 1.6498 1.6445 -1.0000
+ 1 12 0.4235 1.7716 11.3664 1.8000 1.7212 -1.0000
+ 2 12 0.0754 1.6033 12.4204 1.6896 -1.5000 -1.0000
+ 3 12 0.1648 2.1260 11.2425 2.0692 1.6939 -1.0000
+ 2 13 0.1340 1.8546 11.5784 1.0000 -1.0000 -1.0000
+ 3 13 0.1280 1.8000 10.5743 1.7358 1.5296 -1.0000
+ 1 13 0.1301 1.9382 11.1255 0.0100 -1.0000 -1.0000
+ 1 14 0.1495 2.0794 12.2376 0.0100 1.4060 -1.0000
+ 2 14 0.0795 1.6794 11.2376 0.0100 1.2060 -1.0000
+ 3 14 0.2101 2.0342 10.4729 1.6019 1.4781 1.6548
+ 97 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
+ 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244
+ 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255
+ 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500
+ 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
+ 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
+ 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463
+ 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503
+ 1 1 4 66.1305 12.4661 7.0000 0.0000 3.0000 50.0000 1.1880
+ 3 1 4 73.9544 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 4 1 4 64.1581 12.4661 7.0000 0.0000 3.0000 0.0000 1.1880
+ 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900
+ 2 1 4 74.2929 31.0883 2.6184 0.0000 0.0755 0.0000 1.0500
+ 1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
+ 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684
+ 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000
+ 1 3 4 82.4890 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
+ 3 3 4 84.3637 31.4554 0.9953 0.0000 1.6310 0.0000 1.0783
+ 4 3 4 89.7071 31.4554 0.9953 0.0000 1.6310 0.0000 1.1519
+ 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924
+ 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
+ 2 3 4 75.6201 18.7919 0.9833 0.0000 0.1218 0.0000 1.0500
+ 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
+ 1 4 1 66.0330 22.0295 1.4442 0.0000 1.6777 0.0000 1.0500
+ 1 4 3 103.3204 33.0381 0.5787 0.0000 1.6777 0.0000 1.0500
+ 1 4 4 104.1335 8.6043 1.6495 0.0000 1.6777 0.0000 1.0500
+ 3 4 3 74.1978 42.1786 1.7845 -18.0069 1.6777 0.0000 1.0500
+ 3 4 4 74.8600 43.7354 1.1572 -0.9193 1.6777 0.0000 1.0500
+ 4 4 4 75.0538 14.8267 5.2794 0.0000 1.6777 0.0000 1.0500
+ 1 4 2 69.1106 25.5067 1.1003 0.0000 0.0222 0.0000 1.0369
+ 2 4 3 81.3686 40.0712 2.2396 0.0000 0.0222 0.0000 1.0369
+ 2 4 4 83.0104 43.4766 1.5328 0.0000 0.0222 0.0000 1.0500
+ 2 4 2 70.8687 12.0168 5.0132 0.0000 0.0222 0.0000 1.1243
+ 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400
+ 1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
+ 3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
+ 2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
+ 1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
+ 1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
+ 2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
+ 6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
+ 2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
+ 2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
+ 3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
+ 2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
+ 3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
+ 6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
+ 2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
+ 3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
+ 2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
+ 6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
+ 3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
+ 2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
+ 3 11 3 62.4906 31.5023 1.3328 0.0000 2.8731 0.0000 1.0794
+ 11 3 11 31.0790 19.3435 0.4919 0.0000 2.9625 0.0000 3.0000
+ 3 3 11 100.0000 14.7642 7.0000 0.0000 1.0585 0.0000 1.1599
+ 1 3 11 60.7895 13.6681 0.7546 0.0000 2.1747 0.0000 2.9508
+ 2 3 11 100.0000 5.0000 1.4335 0.0000 1.2363 0.0000 5.0000
+ 3 12 12 23.8296 8.9089 7.0000 0.0000 1.0000 0.0000 2.8891
+ 3 12 3 87.0764 19.4489 2.5080 0.0000 2.6056 0.0000 3.0000
+ 12 3 12 72.7369 13.7522 5.0243 0.0000 2.9700 0.0000 1.5506
+ 3 3 12 68.8771 10.5000 2.5500 0.0000 2.5729 0.0000 1.5892
+ 2 3 12 99.5836 5.4142 2.2105 0.0000 1.0513 0.0000 1.1000
+ 1 3 12 90.0000 12.1772 2.2055 0.0000 1.9064 0.0000 2.6056
+ 1 1 12 71.1708 32.6379 0.4516 0.0000 2.1609 0.0000 1.1000
+ 1 12 3 90.0000 45.0000 0.9335 0.0000 0.2140 0.0000 1.4846
+ 1 12 1 87.6204 45.0000 1.2740 0.0000 1.1519 0.0000 1.1000
+ 3 1 12 54.7020 3.2967 7.0000 0.0000 2.0408 0.0000 2.4032
+ 2 12 3 90.0000 28.2099 1.8036 0.0000 1.5461 0.0000 1.2304
+ 2 12 2 90.0000 36.3001 0.6409 0.0000 3.0000 0.0000 1.7755
+ 1 12 2 89.5835 45.0000 0.8465 0.0000 1.2118 0.0000 2.2282
+ 2 1 12 68.7714 22.9669 0.4631 0.0000 2.4269 0.0000 1.4680
+ 2 2 12 0.0000 30.2898 3.9181 0.0000 0.9914 0.0000 1.3121
+ 3 2 12 0.0000 1.0000 4.1706 0.0000 1.0100 0.0000 1.1000
+ 1 2 12 0.0000 1.0000 3.9722 0.0000 1.0075 0.0000 1.2984
+ 3 13 3 73.6321 10.6453 2.7693 0.0000 0.0500 0.0000 1.9906
+ 13 3 13 100.0000 5.0270 5.0000 0.0000 1.2768 0.0000 2.0630
+ 3 3 13 52.3127 40.0000 1.1362 0.0000 1.5100 0.0000 1.1000
+ 3 13 13 66.6695 0.0036 3.2646 0.0000 0.0581 0.0000 1.3741
+ 2 3 13 100.0000 3.8927 8.0000 0.0000 2.0000 0.0000 1.1000
+ 1 3 13 96.6040 9.4537 8.0000 0.0000 0.3285 0.0000 4.0000
+ 3 14 3 79.6765 50.0000 1.0502 -0.0016 0.1000 0.0000 1.4583
+ 14 3 14 20.2100 37.6165 0.6059 0.0000 0.1531 0.0000 2.0586
+ 3 3 14 38.5570 11.9307 0.9911 0.0000 0.8422 0.0000 1.0500
+ 3 14 14 5.8342 0.0724 0.1000 0.0000 0.5490 0.0000 1.7839
+ 2 3 14 81.8943 7.2820 2.1490 0.0000 0.6873 0.0000 3.2184
+ 1 3 14 75.5634 8.3289 1.0236 0.0000 2.0875 0.0000 1.0500
+ 12 3 14 30.0000 5.0000 0.5000 0.0000 0.5000 0.0000 1.2500
+ 47 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
+ 1 1 1 1 -0.2500 34.7453 0.0288 -6.3507 -1.6000 0.0000 0.0000
+ 1 1 1 2 -0.2500 29.2131 0.2945 -4.9581 -2.1802 0.0000 0.0000
+ 2 1 1 2 -0.2500 31.2081 0.4539 -4.8923 -2.2677 0.0000 0.0000
+ 1 1 1 3 -0.3495 22.2142 -0.2959 -2.5000 -1.9066 0.0000 0.0000
+ 2 1 1 3 0.0646 24.3195 0.6259 -3.9603 -1.0000 0.0000 0.0000
+ 3 1 1 3 -0.5456 5.5756 0.8433 -5.1924 -1.0180 0.0000 0.0000
+ 1 1 3 1 1.7555 27.9267 0.0072 -2.6533 -1.0000 0.0000 0.0000
+ 1 1 3 2 -1.4358 36.7830 -1.0000 -8.1821 -1.0000 0.0000 0.0000
+ 2 1 3 1 -1.3959 34.5053 0.7200 -2.5714 -2.1641 0.0000 0.0000
+ 2 1 3 2 -2.5000 70.0597 1.0000 -3.5539 -2.9929 0.0000 0.0000
+ 1 1 3 3 0.6852 11.2819 -0.4784 -2.5000 -2.1085 0.0000 0.0000
+ 2 1 3 3 0.1933 80.0000 1.0000 -4.0590 -3.0000 0.0000 0.0000
+ 3 1 3 1 -1.9889 76.4820 -0.1796 -3.8301 -3.0000 0.0000 0.0000
+ 3 1 3 2 0.2160 72.7707 -0.7087 -4.2100 -3.0000 0.0000 0.0000
+ 3 1 3 3 -2.5000 71.0772 0.2542 -3.1631 -3.0000 0.0000 0.0000
+ 1 3 3 1 2.5000 -0.6002 1.0000 -3.4297 -2.8858 0.0000 0.0000
+ 1 3 3 2 -2.5000 -3.3822 0.7004 -5.4467 -2.9586 0.0000 0.0000
+ 2 3 3 2 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
+ 1 3 3 3 1.2329 -4.0000 1.0000 -2.5000 -1.7479 0.0000 0.0000
+ 2 3 3 3 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
+ 3 3 3 3 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
+ 0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
+ 0 3 3 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
+ 0 1 4 0 -2.4242 128.1636 0.3739 -6.6098 -2.0000 0.0000 0.0000
+ 0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
+ 0 3 4 0 1.4816 55.6641 0.0004 -7.0465 -2.7203 0.0000 0.0000
+ 0 4 4 0 -0.3244 27.7086 0.0039 -2.8272 -2.0000 0.0000 0.0000
+ 4 1 4 4 -5.5181 8.9706 0.0004 -6.1782 -2.0000 0.0000 0.0000
+ 0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
+ 0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
+ 0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
+ 0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
+ 0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
+ 0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
+ 2 1 3 14 1.6297 56.8132 0.3398 -2.6912 -2.1000 0.0000 0.0000
+ 1 1 3 14 -0.0427 13.4096 0.9351 -6.5245 -2.1000 0.0000 0.0000
+ 2 3 14 3 2.5000 11.6208 1.0000 -9.0000 -1.0000 0.0000 0.0000
+ 2 1 3 12 -0.2500 45.7639 0.3000 -3.5745 -2.1565 0.0000 0.0000
+ 1 1 3 12 -0.2500 69.1094 0.3000 -3.0983 -2.1565 0.0000 0.0000
+ 2 3 12 3 -0.4306 7.5000 -0.5000 -6.9948 -1.0000 0.0000 0.0000
+ 2 3 11 3 1.8627 9.7180 -1.0000 -7.2224 -1.0000 0.0000 0.0000
+ 1 3 11 3 2.5000 23.9443 1.0000 -3.2267 -1.0000 0.0000 0.0000
+ 1 1 3 11 0.9114 62.5039 -0.2389 -3.2976 -1.0000 0.0000 0.0000
+ 2 1 3 11 0.5000 35.0000 0.5000 -4.0000 -1.0000 0.0000 0.0000
+ 9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
+ 3 2 3 2.1200 -3.5800 1.4500 19.5000
+ 3 2 4 2.0000 -6.0000 1.7976 3.0000
+ 4 2 3 1.2000 -2.0000 1.7976 3.0000
+ 4 2 4 1.2979 -6.0000 1.7976 3.0000
+ 3 2 5 1.5000 -2.0000 1.7976 3.0000
+ 4 2 5 1.5000 -2.0000 1.7976 3.0000
+ 5 2 3 1.5000 -2.0000 1.7976 3.0000
+ 5 2 4 1.5000 -2.0000 1.7976 3.0000
+ 5 2 5 1.5000 -2.0000 1.7976 3.0000
diff --git a/puremd_rc_1003/data/water-systems/water-6/water_327000.geo b/puremd_rc_1003/data/benchmarks/water/water_327000.geo
similarity index 100%
rename from puremd_rc_1003/data/water-systems/water-6/water_327000.geo
rename to puremd_rc_1003/data/benchmarks/water/water_327000.geo
diff --git a/puremd_rc_1003/data/water_6540.pdb b/puremd_rc_1003/data/benchmarks/water/water_6540.pdb
similarity index 100%
rename from puremd_rc_1003/data/water_6540.pdb
rename to puremd_rc_1003/data/benchmarks/water/water_6540.pdb
diff --git a/puremd_rc_1003/data/water-systems/water-6/water_78480.geo b/puremd_rc_1003/data/benchmarks/water/water_78480.geo
similarity index 100%
rename from puremd_rc_1003/data/water-systems/water-6/water_78480.geo
rename to puremd_rc_1003/data/benchmarks/water/water_78480.geo
diff --git a/puremd_rc_1003/data/water_52320.cus b/puremd_rc_1003/data/water-systems/water_52320.cus
similarity index 100%
rename from puremd_rc_1003/data/water_52320.cus
rename to puremd_rc_1003/data/water-systems/water_52320.cus
diff --git a/puremd_rc_1003/data/water_52320.pdb b/puremd_rc_1003/data/water-systems/water_52320.pdb
similarity index 100%
rename from puremd_rc_1003/data/water_52320.pdb
rename to puremd_rc_1003/data/water-systems/water_52320.pdb
diff --git a/puremd_rc_1003/data/water_80000.geo b/puremd_rc_1003/data/water-systems/water_80000.geo
similarity index 100%
rename from puremd_rc_1003/data/water_80000.geo
rename to puremd_rc_1003/data/water-systems/water_80000.geo
--
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