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/dports/science/gromacs/gromacs-2021.4/share/top/gromos43a1.ff/
H A Dmethanol216.gro5 1MeOH H3 3 1.905 1.460 1.030 -0.5020 -0.9564 0.0997
8 2MeOH H3 6 2.060 0.100 0.284 -0.7967 -0.7548 -0.6455
11 3MeOH H3 9 2.170 0.506 0.486 -0.6959 -1.9809 1.8452
14 4MeOH H3 12 1.921 1.951 1.093 -1.3847 0.5959 1.7174
17 5MeOH H3 15 0.636 0.338 1.021 -0.3333 -0.0374 -1.4028
20 6MeOH H3 18 1.984 1.411 0.617 -0.6677 0.2026 0.0120
23 7MeOH H3 21 2.430 0.399 2.228 -1.0658 1.2308 0.8565
26 8MeOH H3 24 2.338 0.192 2.162 -1.4250 0.4733 2.1386
29 9MeOH H3 27 0.090 2.058 0.745 1.4539 1.5971 -1.9769
32 10MeOH H3 30 1.384 1.560 0.794 1.7860 -1.1433 2.3779
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-smac/
H A Dforgareth.xyz2406 H3 39.719997 57.950001 20.459999
2412 H3 35.350002 53.769997 58.460003
2418 H3 55.120003 12.500000 4.550000
2424 H3 37.570000 51.110001 17.430000
2430 H3 46.049999 56.469997 59.990002
2436 H3 41.690002 21.680000 51.959999
2442 H3 31.300001 7.970000 15.180000
2448 H3 61.209999 32.540001 46.079998
2454 H3 58.180000 59.230000 61.970001
2460 H3 20.559999 63.639999 19.410000
[all …]
/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-splane/
H A Dforgareth.xyz2406 H3 39.719997 57.950001 20.459999
2412 H3 35.350002 53.769997 58.460003
2418 H3 55.120003 12.500000 4.550000
2424 H3 37.570000 51.110001 17.430000
2430 H3 46.049999 56.469997 59.990002
2436 H3 41.690002 21.680000 51.959999
2442 H3 31.300001 7.970000 15.180000
2448 H3 61.209999 32.540001 46.079998
2454 H3 58.180000 59.230000 61.970001
2460 H3 20.559999 63.639999 19.410000
[all …]
/dports/lang/erlang-runtime22/otp-OTP-22.3.4.24/lib/hipe/test/basic_SUITE_data/
H A Dbasic_random.erl121 merge3_1(_nil, M, H2, T2, H3, T3) when H2 =< H3 ->
131 merge3_2(T1, H1, M, _nil, H3, T3) when H1 =< H3 ->
137 merge3_12(T1, H1, H2, T2, H3, T3, M) when H3 < H1 ->
143 merge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H1 ->
151 merge3_21(T1, H1, H2, T2, H3, T3, M) when H3 < H2 ->
157 merge3_21_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H2 ->
169 rmerge3_1(_nil, M, H2, T2, H3, T3) when H2 > H3 ->
179 rmerge3_2(T1, H1, M, _nil, H3, T3) when H1 > H3 ->
185 rmerge3_12(T1, H1, H2, T2, H3, T3, M) when H3 >= H1 ->
191 rmerge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 >= H1 ->
[all …]
/dports/lang/erlang-runtime23/otp-OTP-23.3.4.10/lib/hipe/test/basic_SUITE_data/
H A Dbasic_random.erl121 merge3_1(_nil, M, H2, T2, H3, T3) when H2 =< H3 ->
131 merge3_2(T1, H1, M, _nil, H3, T3) when H1 =< H3 ->
137 merge3_12(T1, H1, H2, T2, H3, T3, M) when H3 < H1 ->
143 merge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H1 ->
151 merge3_21(T1, H1, H2, T2, H3, T3, M) when H3 < H2 ->
157 merge3_21_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H2 ->
169 rmerge3_1(_nil, M, H2, T2, H3, T3) when H2 > H3 ->
179 rmerge3_2(T1, H1, M, _nil, H3, T3) when H1 > H3 ->
185 rmerge3_12(T1, H1, H2, T2, H3, T3, M) when H3 >= H1 ->
191 rmerge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 >= H1 ->
[all …]
/dports/lang/erlang-runtime21/otp-OTP-21.3.8.24/lib/hipe/test/basic_SUITE_data/
H A Dbasic_random.erl121 merge3_1(_nil, M, H2, T2, H3, T3) when H2 =< H3 ->
131 merge3_2(T1, H1, M, _nil, H3, T3) when H1 =< H3 ->
137 merge3_12(T1, H1, H2, T2, H3, T3, M) when H3 < H1 ->
143 merge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H1 ->
151 merge3_21(T1, H1, H2, T2, H3, T3, M) when H3 < H2 ->
157 merge3_21_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 < H2 ->
169 rmerge3_1(_nil, M, H2, T2, H3, T3) when H2 > H3 ->
179 rmerge3_2(T1, H1, M, _nil, H3, T3) when H1 > H3 ->
185 rmerge3_12(T1, H1, H2, T2, H3, T3, M) when H3 >= H1 ->
191 rmerge3_12_3(T1, H1, H2, T2, M, [H3 | T3]) when H3 >= H1 ->
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/test_data/
H A Dpubchem-hard-set.inchi412 S'InChI=1S/C7H9N3O2.2C6H5.Sb/c1-5(9-10-7(8)11)6-3-2-4-12-6;2*1-2-4-6-5-3-1;/h2-4H,1H3,(H3,8,10,11);…
484 S'InChI=1S/C5H5.C4H6N2S.C3H9P.Co/c1-2-4-5-3-1;1-5-3-6(2)4-7;1-4(2)3;/h1-5H;1-2H3;1-3H3;/q-1;-2;;/p+…
1272 S'InChI=1S/C6H15NO3S.C5H11NO2/c1-7(2,3)5-4-6-11(8,9)10;1-6(2,3)4-5(7)8/h4-6H2,1-3H3;4H2,1-3H3/p+1'
1448 S'InChI=1S/C10H11O.3C4H9.Sn/c1-3-4-9-5-7-10(11-2)8-6-9;3*1-3-4-2;/h3-8H,1H2,2H3;3*1,3-4H2,2H3;/b4-3…
1660 S'InChI=1S/C9H15.3C4H9.Sn/c1-7(2)6-9(5)8(3)4;3*1-3-4-2;/h3,6-7H,1-2,4-5H3;3*1,3-4H2,2H3;/b8-3?,9-6+…
1996 …NO2.3C4H9.Sn/c1-7-8-11(6)15-12(14)13(9(2)3)10(4)5;3*1-3-4-2;/h7-10H,1-6H3;3*1,3-4H2,2H3;/b8-7-;;;;'
3092 S'InChI=1S/C5H12N2O.C3H8/c1-5(8)6-7(2,3)4;1-3-2/h1-4H3;3H2,1-2H3/p+1'
3116 S'InChI=1S/C9H10.6CH3.2Sn/c1-7-4-8(2)6-9(3)5-7;;;;;;;;/h4H,1-3H3;6*1H3;;'
3508 …0H11N2.C10H15.Fe/c1-12(2)10-6-7-11-9-5-3-4-8(9)10;1-6-7(2)9(4)10(5)8(6)3;/h3-7H,1-2H3;1-5H3;/q;;+2'
4192 S'InChI=1S/C5H11N2.C5H5.C3H9P.Co/c1-4-7(3)5(2)6;1-2-4-5-3-1;1-4(2)3;/h5-7H,1H2,2-3H3;1-5H;1-3H3;/q2…
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/QS/sample_psf/
H A Dsio2.psf149 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
150 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
151 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
152 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
153 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
154 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
155 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
156 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
157 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
158 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/sample_psf/
H A Dsio2.psf149 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
150 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
151 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
152 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
153 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
154 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
155 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
156 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
157 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
158 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0
[all …]
/dports/misc/teseq/teseq-1.1.1/tests/timing/
H A Dinput4 …H3,1 All[?25h[?25lT3,2 All[?25h[?25lh[51;63…
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/trueresult/
H A Dcholes_ccsdpt_energy.ref359 6 H3 y 11
360 7 H3 z 12
368 12 H3 x 10
491 54 H3 1s 93
492 55 H3 1s 94
493 56 H3 1s 95
494 57 H3 1s 96
495 58 H3 2py 98
496 59 H3 2pz 99
497 60 H3 2py 101
[all …]
/dports/net/openldap24-server/openldap-2.4.59/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/net/openldap25-client/openldap-2.5.9/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/net/openldap24-client/openldap-2.4.59/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/net/openldap26-client/openldap-2.6.0/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/net/openldap25-server/openldap-2.5.9/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/net/openldap26-server/openldap-2.6.0/doc/guide/admin/
H A Dappendix-contrib.sdf14 H3: ldapc++
18 H3: ldaptcl
24 H3: acl
35 H3: allop
51 H3: denyop
61 H3: lastmod
66 H3: nops
71 H3: nssov
76 H3: passwd
92 H3: trace
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/QS/regtest-3/
H A Dsio2-qmmm-gauss-1.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
374 H3 4.8574347259 1.8203758987 4.0816266452
375 H3 2.8363789342 1.6749279241 9.0175520022
376 H3 4.9630079008 6.5152856767 -1.1519251086
377 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
H A Dsio2-qmmm-gauss-3.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
374 H3 4.8574347259 1.8203758987 4.0816266452
375 H3 2.8363789342 1.6749279241 9.0175520022
376 H3 4.9630079008 6.5152856767 -1.1519251086
377 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
H A Dsio2-qmmm-gauss-2.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
385 H3 4.8574347259 1.8203758987 4.0816266452
386 H3 2.8363789342 1.6749279241 9.0175520022
387 H3 4.9630079008 6.5152856767 -1.1519251086
388 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/regtest-3/
H A Dsio2-qmmm-gauss-1.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
374 H3 4.8574347259 1.8203758987 4.0816266452
375 H3 2.8363789342 1.6749279241 9.0175520022
376 H3 4.9630079008 6.5152856767 -1.1519251086
377 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
H A Dsio2-qmmm-gauss-3.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
374 H3 4.8574347259 1.8203758987 4.0816266452
375 H3 2.8363789342 1.6749279241 9.0175520022
376 H3 4.9630079008 6.5152856767 -1.1519251086
377 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
H A Dsio2-qmmm-gauss-2.inp97 atoms SI H3
118 atoms OZ H3
139 atoms O H3
160 atoms H3 H3
174 atoms H2 H3
181 atoms H1 H3
385 H3 4.8574347259 1.8203758987 4.0816266452
386 H3 2.8363789342 1.6749279241 9.0175520022
387 H3 4.9630079008 6.5152856767 -1.1519251086
388 H3 3.3555421275 8.0404830069 -0.4412984612
[all …]
/dports/science/aircraft-datcom/aircraft-datcom-ed877bb/src/
H A Dinterm.f16 1 4H(0P ,4H1X ,4H,1X,,4HF5. ,4H1,1X,4H,1X ,4H,1X,,4HF6. ,4H3,1X,
17 2 4H,1X ,4H,1X,,4HF6. ,4H3,1X,4H,1X ,4H,1X,,4HF7. ,4H4,1X,4H ,
18 3 4H,1X,,4HF6. ,4H3,1X,4H,1X ,4H,1X,,4HF6. ,4H3,1X,4H,1X ,4H,1X,,
19 4 4HF6. ,4H3,1X,4H,2X ,4H,1P ,4HE10.,4H3 ,4H,3X ,4H,1P ,4HE10.,
20 5 4H3 ,4H,3X ,4H,1P ,4HE10.,4H3 ,4H,3X ,4H,1P ,4HE10.,4H3 ,
21 6 4H,3X ,4H,1P ,4HE10.,4H3 ,4H) /
24 2 4H,1X ,4H,1X,,4HF7. ,4H3,1X,4H,4X ,4H,2X,,4HF6. ,4H3,2X,4H) /
27 2 4H,3X ,4H,1P ,4HE10.,4H3 ,4H,4X ,4H,1P ,4HE10.,4H3 ,4H,3X ,
28 3 4H,1P ,4HE10.,4H3 ,4H,3X ,4H,1P ,4HE10.,4H3 ,4H,3X ,4H,1P ,
29 4 4HE10.,4H3 ,4H,3X ,4H,1P ,4HE10.,4H3 ,4H,3X ,4H,1P ,4HE10.,
[all …]
/dports/lang/erlang-runtime23/otp-OTP-23.3.4.10/lib/stdlib/src/
H A Dlists.erl1581 merge3_1([], M, H2, T2, H3, T3) when H2 =< H3 ->
1591 merge3_2(T1, H1, M, [], H3, T3) when H1 =< H3 ->
1597 merge3_12(T1, H1, H2, T2, H3, T3, M) when H1 =< H3 ->
1611 merge3_21(T1, H1, H2, T2, H3, T3, M) when H2 =< H3 ->
1631 rmerge3_1([], M, H2, T2, H3, T3) when H2 =< H3 ->
1641 rmerge3_2(T1, H1, M, [], H3, T3) when H1 =< H3 ->
1647 rmerge3_12(T1, H1, H2, T2, H3, T3, M) when H2 =< H3 ->
1661 rmerge3_21(T1, H1, H2, T2, H3, T3, M) when H1 =< H3 ->
1884 rumerge3_1([], T2, H2, M, T3, H3) when H2 =< H3 ->
2307 element(I, H3), H3, T3),
[all …]

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