PR: heat of adsorption for single and multiple components

heat of adsorption for single and multiple components
with new XeKr mixture, Bae mix-ligand CO2/methane mixture, and NU2000 p-xylene tests

Author: Zhaoli2042

Examples/Bae-Mixture/output.txt

@@ -1,6 +1,6 @@
-NumberOfInitializationCycles 100000
+NumberOfInitializationCycles 300000
 NumberOfEquilibrationCycles  0
-NumberOfProductionCycles     100000
+NumberOfProductionCycles     1000000
 
 UseChargesFromCIFFile yes
 

Examples/Bae-Mixture/simulation.input

@@ -1,5 +1,5 @@
-/home/z/Desktop/gRASPA_versions/080424-code/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined
-True path of exe is /home/z/Desktop/gRASPA_versions/080424-code/gRASPA_fork/src_clean/
+/home/z/Desktop/gRASPA_versions/082824-code/gRASPA_fork/src_clean/nvc_main.xChecking if all inputs are defined
+True path of exe is /home/z/Desktop/gRASPA_versions/082824-code/gRASPA_fork/src_clean/
 There are 1 simulations
 running only one simulation
 ------------------PARSING FORCE FIELD MIXING RULES----------------
@@ -71,6 +71,7 @@ i: 88, ii: 8, jj: 8, Name_i: C_xyl, Name_j: C_xyl, ep: 29.3001479918, sig: 3.550
 i: 89, ii: 8, jj: 9, Name_i: C_xyl, Name_j: H_xyl, ep: 19.1351272366, sig: 2.9850000000, shift: -0.0181287134
 i: 99, ii: 9, jj: 9, Name_i: H_xyl, Name_j: H_xyl, ep: 12.4966295209, sig: 2.4200000000, shift: -0.0033622375
 ----- END OF MIXED VDW PARAMETERS -----
+THERE ARE 10 PSEUDO ATOMS
 -------------PARSING PSEUDO ATOMS FILE-------------
 Name: HH, 0.00000, 1.00000, 0.00000, 0.00000
 Name: c, 0.00000, 12.00000, 0.00000, 0.00000
@@ -461,8 +462,8 @@ Component: 2, SelfAtomE: 0.00000 (0.00000 kJ/mol)
 Component: 0, Intra-Molecular ExclusionE: -32892160.48297 (-39560200.18912 kJ/mol)
 Component: 1, Intra-Molecular ExclusionE: -243671.40556 (-293069.51695 kJ/mol)
 Component: 2, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol)
-HostEwald took 0.05826 sec
-Ewald Summation (total energy) on the CPU took 0.05826 secs
+HostEwald took 0.05838 sec
+Ewald Summation (total energy) on the CPU took 0.05838 secs
 Component 0, Intra Exclusion Energy: 32892160.48297 (39560200.18912 kJ/mol)
 Component 0, Atom Self Exclusion Energy: 7123268.40575 (8567327.89803 kJ/mol)
 DEBUG: comp: 0, IntraE: 32892160.48297, SelfE: 7123268.40575
@@ -516,7 +517,7 @@ Nblock 127, blocks: 127 0 0, threads needed: 16214 0 0, Nthread: 128
 GPU VDW REAL ENERGY:
 HHVDW: 5523439918.42259, HHReal: -6257646.54087, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000
 Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000
-VDW + Real on the GPU took 0.00556 secs
+VDW + Real on the GPU took 0.00560 secs
 GPU Ewald Summary: NHostAtom: 1856, NGuestAtom: 0
 GPU Ewald Summary: Nthread: 128, Host thread: 128, Guest thread: 0
 Host NAtomPerThread: 14, Guest NAtomPerThread: 0
@@ -525,7 +526,7 @@ GPU fourier, HHFourier: 7328.67519, GGFourier: 0.00000, HGFourier: 0.00000, TOTF
 Framework Component 0 Exclusion: -40015428.88872
 Component 1, Nblock: 1, Nthread: 128
 Component 1, Exclusion (self + intra) = -1723558.02282
-Ewald Summation (total energy) on the GPU took 0.00126 secs
+Ewald Summation (total energy) on the GPU took 0.00134 secs
 Total GPU Energy: 
 HHVDW: 5523439918.42259, HHReal: -6257646.54087, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: -41731658.23635, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000
 Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000
@@ -551,8 +552,8 @@ Component: 2, SelfAtomE: 0.00000 (0.00000 kJ/mol)
 Component: 0, Intra-Molecular ExclusionE: -32892160.48297 (-39560200.18912 kJ/mol)
 Component: 1, Intra-Molecular ExclusionE: -243671.40556 (-293069.51695 kJ/mol)
 Component: 2, Intra-Molecular ExclusionE: 0.00000 (0.00000 kJ/mol)
-HostEwald took 0.05787 sec
-Ewald Summation (total energy) on the CPU took 0.05787 secs
+HostEwald took 0.05783 sec
+Ewald Summation (total energy) on the CPU took 0.05783 secs
  ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** 
 Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000
 Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000
@@ -584,7 +585,7 @@ Nblock 127, blocks: 127 0 0, threads needed: 16214 0 0, Nthread: 128
 GPU VDW REAL ENERGY:
 HHVDW: 5523439918.42259, HHReal: -6257646.54087, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: 0.00000, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000
 Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000
-VDW + Real on the GPU took 0.00048 secs
+VDW + Real on the GPU took 0.00052 secs
 GPU Ewald Summary: NHostAtom: 1856, NGuestAtom: 0
 GPU Ewald Summary: Nthread: 128, Host thread: 128, Guest thread: 0
 Host NAtomPerThread: 14, Guest NAtomPerThread: 0
@@ -593,7 +594,7 @@ GPU fourier, HHFourier: 7328.67519, GGFourier: 0.00000, HGFourier: 0.00000, TOTF
 Framework Component 0 Exclusion: -40015428.88872
 Component 1, Nblock: 1, Nthread: 128
 Component 1, Exclusion (self + intra) = -1723558.02282
-Ewald Summation (total energy) on the GPU took 0.00103 secs
+Ewald Summation (total energy) on the GPU took 0.00112 secs
 Total GPU Energy: 
 HHVDW: 5523439918.42259, HHReal: -6257646.54087, HGVDW: 0.00000, HGReal: 0.00000, GGVDW: 0.00000, GGReal: 0.00000, HHEwaldE: -41731658.23635, HGEwaldE: 0.00000, GGEwaldE: 0.00000, TailE: 0.00000, DNN_E: 0.00000
 Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000
@@ -671,13 +672,23 @@ Reinsertion Accepted:  0
 =====================IDENTITY SWAP MOVES=====================
 =============================================================
 ================================================================================================
-=====================BLOCK AVERAGES (ENERGIES)================
-BLOCK [0], Blocksize: 1000, Average: 0.00000, ErrorBar: 0.00000
-BLOCK [1], Blocksize: 1000, Average: 0.00000, ErrorBar: 0.00000
-BLOCK [2], Blocksize: 1000, Average: 0.00000, ErrorBar: 0.00000
-BLOCK [3], Blocksize: 1000, Average: 0.00000, ErrorBar: 0.00000
-BLOCK [4], Blocksize: 1000, Average: 0.00000, ErrorBar: 0.00000
-Overall: Average: 0.00000, ErrorBar: 0.00000
+============= BLOCK AVERAGES (HEAT OF ADSORPTION: kJ/mol) =========
+WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly!
+TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more!
+WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly!
+TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more!
+WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly!
+TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more!
+WARNING: Matrix Inversion, Gauss-Jordan: Singular Matrix! Qst for the current component may not get calculated correctly!
+TIP: Your molecule may have a hard time getting in/out of the system box. Consider making it better by using some moves or NVT moves to relax the system more!
+COMPONENT [2] (p-xylene)
+BLOCK [0], Blocksize: 1000, Average: -82.49647
+BLOCK [1], Blocksize: 1000, Average: -inf
+BLOCK [2], Blocksize: 1000, Average: -inf
+BLOCK [3], Blocksize: 1000, Average: -inf
+BLOCK [4], Blocksize: 1000, Average: -inf
+Overall: Average: -inf, ErrorBar: -nan
+-----------------------------
 ==============================================================
 =================== BLOCK AVERAGES (LOADING: # MOLECULES)=============
 COMPONENT [0] (Al-Bicyclo-AddedH-P1-fix-PBC.cif)
@@ -827,7 +838,7 @@ Printing: Component: 2 [ p-xylene ], NumMol: 3, Molsize: 12
 Component 0, Molsize: 448
 Component 1, Molsize: 22
 Component 2, Molsize: 12
-Work took 1.529762 seconds
+Work took 1.555274 seconds
 ======================================
 CHECKING FINAL ENERGY FOR SYSTEM [0]
 ======================================
@@ -851,8 +862,8 @@ Component: 2, SelfAtomE: 9891.85715 (11897.17681 kJ/mol)
 Component: 0, Intra-Molecular ExclusionE: -32892160.48297 (-39560200.18912 kJ/mol)
 Component: 1, Intra-Molecular ExclusionE: -243671.40556 (-293069.51695 kJ/mol)
 Component: 2, Intra-Molecular ExclusionE: 9115.33946 (10963.24013 kJ/mol)
-HostEwald took 0.05915 sec
-Ewald Summation (total energy) on the CPU took 0.05915 secs
+HostEwald took 0.05912 sec
+Ewald Summation (total energy) on the CPU took 0.05912 secs
  ****** CHECKING WaveVectors Stored on CPU vs. GPU ****** 
 Wave Vector 0, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000
 Wave Vector 1, CPU: 0.00000 0.00000, GPU: 0.00000 0.00000
@@ -895,7 +906,7 @@ Component 1, Nblock: 1, Nthread: 128
 Component 1, Exclusion (self + intra) = -1723558.02282
 Component 2, Nblock: 1, Nthread: 128
 Component 2, Exclusion (self + intra) = -776.51769
-Ewald Summation (total energy) on the GPU took 0.00109 secs
+Ewald Summation (total energy) on the GPU took 0.00112 secs
 Total GPU Energy: 
 HHVDW: 5523450487.06017, HHReal: -6257686.00080, HGVDW: -22522.69448, HGReal: 173.17031, GGVDW: 20.02303, GGReal: 59.87284, HHEwaldE: -41731646.37098, HGEwaldE: -575.66969, GGEwaldE: -16.86955, TailE: 0.00000, DNN_E: 0.00000
 Stored HGVDW: 0.00000, Stored HGReal: 0.00000, Stored HGEwaldE: 0.00000
@@ -1041,33 +1052,33 @@ Total Energy:               0.00009 (0.00011 [K])
 ======================== PRODUCTION PHASE AVERAGE ENERGIES (Simulation 0) =========================
  *** PRODUCTION PHASE AVERAGE ENERGY *** 
 ========================================================================
-VDW [Host-Host]:            11597.70969 (13948.84709 [K])
-VDW [Host-Guest]:           -21925.03318 (-26369.76985 [K])
-VDW [Guest-Guest]:          -48.11072 (-57.86393 [K])
-Real Coulomb [Host-Host]:   -42.84603 (-51.53196 [K])
-Real Coulomb [Host-Guest]:  159.53179 (191.87275 [K])
-Real Coulomb [Guest-Guest]: 23.53715 (28.30870 [K])
-Ewald [Host-Host]:          12.62644 (15.18613 [K])
-Ewald [Host-Guest]:         -532.30799 (-640.21974 [K])
-Ewald [Guest-Guest]:        12.62644 (15.18613 [K])
+VDW [Host-Host]:            12263.74250 (14749.90093 [K])
+VDW [Host-Guest]:           -23404.97246 (-28149.72877 [K])
+VDW [Guest-Guest]:          -46.88289 (-56.38719 [K])
+Real Coulomb [Host-Host]:   -45.52184 (-54.75022 [K])
+Real Coulomb [Host-Guest]:  171.36276 (206.10216 [K])
+Real Coulomb [Guest-Guest]: 27.20859 (32.72443 [K])
+Ewald [Host-Host]:          13.36065 (16.06918 [K])
+Ewald [Host-Guest]:         -567.56469 (-682.62383 [K])
+Ewald [Guest-Guest]:        13.36065 (16.06918 [K])
 DNN Energy:                 0.00000 (0.00000 [K])
 Tail Correction Energy:     0.00000 (0.00000 [K])
-Total Energy:               -10742.26640 (-12919.98467 [K])
+Total Energy:               -11575.90672 (-13922.62412 [K])
 ========================================================================
  *** PRODUCTION PHASE AVERAGE ENERGY ERRORBAR *** 
 ========================================================================
-VDW [Host-Host]:            4055.57520 (4877.73879 [K])
-VDW [Host-Guest]:           5580.27053 (6711.52688 [K])
-VDW [Guest-Guest]:          62.98280 (75.75094 [K])
-Real Coulomb [Host-Host]:   16.73334 (20.12559 [K])
-Real Coulomb [Host-Guest]:  31.82580 (38.27767 [K])
-Real Coulomb [Guest-Guest]: 29.61152 (35.61450 [K])
-Ewald [Host-Host]:          4.30874 (5.18223 [K])
-Ewald [Host-Guest]:         135.59088 (163.07844 [K])
-Ewald [Guest-Guest]:        4.30874 (5.18223 [K])
+VDW [Host-Host]:            1620.28603 (1948.75736 [K])
+VDW [Host-Guest]:           2362.08648 (2840.93877 [K])
+VDW [Guest-Guest]:          67.82257 (81.57185 [K])
+Real Coulomb [Host-Host]:   10.69773 (12.86642 [K])
+Real Coulomb [Host-Guest]:  36.50286 (43.90288 [K])
+Real Coulomb [Guest-Guest]: 40.25629 (48.41722 [K])
+Ewald [Host-Host]:          1.71686 (2.06491 [K])
+Ewald [Host-Guest]:         22.01905 (26.48285 [K])
+Ewald [Guest-Guest]:        1.71686 (2.06491 [K])
 DNN Energy:                 0.00000 (0.00000 [K])
 Tail Correction Energy:     0.00000 (0.00000 [K])
-Total Energy:               9921.20756 (11932.47727 [K])
+Total Energy:               4163.10474 (5007.06717 [K])
 ========================================================================
 ================================================================================
 DNN Rejection Summary:

Examples/NU2000-pX-LinkerRotations/output.txt

@@ -0,0 +1,174 @@
+data_POSCAR
+  _audit_creation_date              2014-09-24
+  _audit_creation_method            'ToBaCCo'
+  _symmetry_space_group_name_H-M    'P1'
+  _symmetry_Int_Tables_number       1
+  _symmetry_cell_setting            triclinic
+  loop_
+  _symmetry_equiv_pos_as_xyz
+ x,y,z
+_cell_length_a 20.9550
+_cell_length_b 21.0407
+_cell_length_c 23.4288
+_cell_angle_alpha 89.997100
+_cell_angle_beta 90.243100
+_cell_angle_gamma 120.145800
+loop_
+  _atom_site_label
+  _atom_site_type_symbol
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+O1 O 0.34875 0.55534 0.29757
+ O2 O 0.22735 0.55814 0.31441
+ C3 C 0.19442 0.59326 0.32520
+ O4 O 0.20430 0.64918 0.29726
+ O5 O 0.32888 0.77039 0.31468
+ C6 C 0.39726 0.80342 0.32571
+ O7 O 0.44349 0.79352 0.29797
+ O8 O 0.44038 0.66961 0.31505
+ C9 C 0.40505 0.60151 0.32570
+ O10 O 0.32873 0.55839 0.18384
+ O11 O 0.20412 0.55488 0.20066
+ C12 C 0.19401 0.60077 0.17264
+ O13 O 0.22708 0.66886 0.18359
+ O14 O 0.34853 0.79315 0.20104
+ C15 C 0.40485 0.80335 0.17334
+ O16 O 0.44025 0.77067 0.18427
+ O17 O 0.44338 0.64986 0.20136
+ C18 C 0.39710 0.59374 0.17328
+ Cr19 Cr 0.27929 0.56079 0.24913
+ Cr20 Cr 0.27925 0.71835 0.24915
+ Cr21 Cr 0.43775 0.71885 0.24965
+ O22 O 0.33211 0.66601 0.24931
+ O23 O 0.55891 0.33002 0.68481
+ O24 O 0.55579 0.20610 0.70187
+ C25 C 0.60200 0.19620 0.67412
+ O26 O 0.67039 0.22922 0.68515
+ O27 O 0.79498 0.35041 0.70254
+ C28 C 0.80489 0.40636 0.67463
+ O29 O 0.77200 0.44151 0.68545
+ O30 O 0.65057 0.44428 0.70223
+ C31 C 0.59425 0.39812 0.67413
+ O32 O 0.55591 0.34974 0.79850
+ O33 O 0.55904 0.22893 0.81557
+ C34 C 0.59445 0.19625 0.82649
+ O35 O 0.65078 0.20646 0.79879
+ O36 O 0.77228 0.33074 0.81621
+ C37 C 0.80525 0.39883 0.82715
+ O38 O 0.79515 0.44478 0.79922
+ O39 O 0.67054 0.44127 0.81597
+ C40 C 0.60218 0.40589 0.82655
+ Cr41 Cr 0.56154 0.28077 0.75020
+ Cr42 Cr 0.72004 0.28126 0.75067
+ Cr43 Cr 0.72001 0.43885 0.75071
+ O44 O 0.66720 0.33362 0.75054
+ C45 C 0.46795 0.04163 0.49763
+ C46 C 0.51613 0.03611 0.45008
+ C47 C 0.47470 -0.04775 0.45756
+ C48 C 0.42609 -0.04306 0.50437
+ C49 C 0.52455 0.04736 0.54227
+ C50 C 0.48312 -0.03649 0.54975
+ C51 C 0.57315 0.04267 0.49545
+ C52 C 0.53130 -0.04201 0.50220
+ C53 C 0.44697 -0.10076 0.41042
+ C54 C 0.42423 -0.14445 0.37170
+ C55 C 0.55228 0.10038 0.58941
+ C56 C 0.57503 0.14407 0.62813
+ H57 H 0.44222 0.07661 0.49628
+ H58 H 0.52938 0.06538 0.40858
+ H59 H 0.36532 -0.07890 0.50751
+ H60 H 0.46986 -0.06576 0.59125
+ H61 H 0.63393 0.07852 0.49232
+ H62 H 0.55703 -0.07699 0.50355
+ C63 C 1.03692 0.51838 0.54961
+ C64 C 1.04118 0.46785 0.50352
+ C65 C 1.04669 0.52223 0.45736
+ C66 C 1.04325 0.57315 0.50272
+ C67 C 0.95261 0.47740 0.54247
+ C68 C 0.95812 0.53178 0.49631
+ C69 C 0.95605 0.42648 0.49711
+ C70 C 0.96238 0.48125 0.45022
+ C71 C 1.09918 0.54731 0.41003
+ C72 C 1.14254 0.56814 0.37120
+ C73 C 0.90012 0.45232 0.58980
+ C74 C 0.85677 0.43149 0.62863
+ H75 H 1.06699 0.53338 0.59101
+ H76 H 1.07591 0.44184 0.50595
+ H77 H 1.07969 0.63375 0.50449
+ H78 H 0.92339 0.55780 0.49387
+ H79 H 0.91961 0.36588 0.49534
+ H80 H 0.93231 0.46625 0.40882
+ C81 C 0.48179 0.51824 0.54976
+ C82 C 0.53223 0.57328 0.50375
+ C83 C 0.47693 0.52461 0.45756
+ C84 C 0.42610 0.46999 0.50283
+ C85 C 0.52237 0.47499 0.54226
+ C86 C 0.46707 0.42632 0.49607
+ C87 C 0.57320 0.52961 0.49699
+ C88 C 0.51751 0.48136 0.45006
+ C89 C 0.45153 0.55219 0.41041
+ C90 C 0.43045 0.57478 0.37169
+ C91 C 0.54777 0.44741 0.58941
+ C92 C 0.56886 0.42483 0.62814
+ H93 H 0.46737 0.53308 0.59127
+ H94 H 0.55874 0.63402 0.50637
+ H95 H 0.36532 0.44578 0.50470
+ H96 H 0.44056 0.36558 0.49344
+ H97 H 0.63398 0.55382 0.49511
+ H98 H 0.53193 0.46652 0.40854
+ C99 C 0.48308 -0.03641 0.94991
+ C100 C 0.53323 -0.04021 0.99696
+ C101 C 0.47682 -0.04779 1.04206
+ C102 C 0.42628 -0.04481 0.99574
+ C103 C 0.52248 0.04738 0.95776
+ C104 C 0.46607 0.03981 1.00286
+ C105 C 0.57302 0.04440 1.00408
+ C106 C 0.51622 0.03600 1.04991
+ C107 C 0.45133 -0.10083 1.08898
+ C108 C 0.43021 -0.14453 1.12754
+ C109 C 0.54798 0.10042 0.91084
+ C110 C 0.56909 0.14413 0.87229
+ H111 H 0.46973 -0.06559 0.90827
+ H112 H 0.56056 -0.07371 0.99506
+ H113 H 0.36565 -0.08209 0.99284
+ H114 H 0.43874 0.07330 1.00476
+ H115 H 0.63365 0.08168 1.00698
+ H116 H 0.52957 0.06518 1.09155
+ C117 C 1.03860 0.52070 0.95230
+ C118 C 1.04255 0.57464 0.99907
+ C119 C 1.04964 0.52591 1.04455
+ C120 C 1.04652 0.47240 0.99851
+ C121 C 0.95442 0.47616 0.95948
+ C122 C 0.96151 0.42743 1.00496
+ C123 C 0.95754 0.52967 1.00551
+ C124 C 0.96546 0.48137 1.05173
+ C125 C 1.10273 0.55358 1.09188
+ C126 C 1.14653 0.57630 1.13075
+ C127 C 0.90133 0.44848 0.91214
+ C128 C 0.85755 0.42577 0.87328
+ H129 H 1.06809 0.53656 0.91089
+ H130 H 1.07646 0.63548 0.99718
+ H131 H 1.08370 0.44916 0.99617
+ H132 H 0.92761 0.36658 1.00685
+ H133 H 0.92036 0.55291 1.00786
+ H134 H 0.93598 0.46551 1.09314
+ C135 C 0.48216 0.51858 0.94990
+ C136 C 0.42596 0.46818 0.99533
+ C137 C 0.47460 0.52240 1.04203
+ C138 C 0.53037 0.57320 0.99733
+ C139 C 0.52466 0.47724 0.95778
+ C140 C 0.57330 0.53146 1.00448
+ C141 C 0.46889 0.42644 1.00249
+ C142 C 0.51710 0.48106 1.04991
+ C143 C 0.44679 0.54763 1.08893
+ C144 C 0.42402 0.56856 1.12748
+ C145 C 0.55247 0.45201 0.91089
+ C146 C 0.57525 0.43108 0.87235
+ H147 H 0.46811 0.53374 0.90825
+ H148 H 0.36507 0.44243 0.99210
+ H149 H 0.55533 0.63383 0.99574
+ H150 H 0.63419 0.55721 1.00772
+ H151 H 0.44393 0.36581 1.00408
+ H152 H 0.53115 0.46590 1.09156
+