argument 1 = h2o.nw ============================== echo of input deck ============================== echo start h2o memory global 40 mb stack 23 mb heap 5 mb permanent_dir ./perm scratch_dir ./data geometry units au O 0 0 0 H 0 1.430 -1.107 H 0 -1.430 -1.107 end basis O library 6-31g* H library 6-31g* end scf rohf singlet end rism closure kh tol 0.1e-6 temp 298 vdw rule arithmetic parameters vdw.par solute configuration solute2.data solvent model solvent3.data rdf full.data #solvent permittivity 3.0 ngrid 4096 end task dft energy rism ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2013 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = chuev program = nwchem date = Thu Aug 6 05:59:04 2015 compiled = Thu_Aug_06_04:16:53_2015 source = /home/gena/codes/nwchem nwchem branch = Development nwchem revision = 27227 ga revision = 10568 input = h2o.nw prefix = h2o. data base = ./perm/h2o.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 655360 doubles = 5.0 Mbytes stack = 3014653 doubles = 23.0 Mbytes global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) total = 8912893 doubles = 68.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./data NWChem Input Module ------------------- C2V symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1971984402 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 0.11715984 H -0.75672347 0.00000000 -0.46863937 H 0.75672347 0.00000000 -0.46863937 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ 2 H | 1 O | 1.80841 | 1.80841 3 H | 1 O | 1.80841 | 1.80841 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 104.51 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.48467170E+03 0.001831 1 S 8.25234950E+02 0.013950 1 S 1.88046960E+02 0.068445 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 4 S 2.70005800E-01 1.000000 5 P 2.70005800E-01 1.000000 6 D 8.00000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 2 S 1.61277800E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O 6-31g* 6 15 3s2p1d H 6-31g* 2 2 2s **************************************************** * NWChem 1D-RISM Module * * * * Marat Valiev and Gennady N. Chuev 2011 * **************************************************** 1D-RISM Calculation Parameters ------------------------------ Number of grid points 4096 Closure type kh VDW combination rule arithmetic Solvent permittivity 1.000 Coulomb decay length 1.000 Convergence tolerance 0.1000E-06 Mixing parameter 0.000 Temperature 298.0 Diis iterations 9 Solvent rdf file full.data Solute configuration file solute2.data Solute configuration -------------------- name type x y z sigma eps charge N1 N1 0.000000 -0.500000 -0.610000 3.250000 0.711800 -0.178415 C1 C1 0.510000 0.190000 0.610000 3.400000 0.458000 -0.008424 H1 H1 1.080000 -0.520000 1.220000 1.960000 0.065700 0.087229 H2 H2 1.150000 1.020000 0.300000 1.960000 0.065700 0.082486 H3 H3 -0.340000 0.570000 1.170000 1.960000 0.065700 0.066340 H4 H4 -0.500000 -1.390000 -0.390000 1.069000 0.065700 0.323891 H5 H5 0.730000 -0.780000 -1.280000 1.069000 0.065700 0.309036 H6 H6 0.640000 1.200000 1.120000 1.069000 0.065700 0.317855 node 0: calling rism wrapper node 0: rism_wrapper 1 node 0: rism_wrapper 2 node 0: rism_wrapper 3 node 0: getting ready for main rism starting iterations 2 2 0.87937218440742737 3 3 0.46255611537004049 4 4 0.64133425653763820 5 5 0.79746922708072365 6 6 1.2129127426928266 7 7 1.9369824371101103 8 8 3.2577005922554294 9 9 5.9362353315125711 10 9 10.892550451423441 11 9 0.19185877264156564 12 9 0.19464852479572928 13 9 0.15395599161444823 14 9 0.12611149518491679 15 9 9.6223322864436064E-002 16 9 7.9327823759584068E-002 17 9 9.0022541635199127E-002 18 9 0.11043108461825828 19 9 4.1857340229915531E-002 20 9 2.9157316682282615E-002 21 9 2.0106716327955031E-002 22 9 1.5381182100167801E-002 23 9 1.0941392736749831E-002 24 9 9.6850885435648786E-003 25 9 8.8094326991518482E-003 26 9 7.8585588753649765E-003 27 9 7.2066716992978492E-003 28 9 6.9790452572365469E-003 29 9 6.9545081631088215E-003 30 9 6.6033560215538684E-003 31 9 6.0226640476524042E-003 32 9 4.7772334910904015E-003 33 9 3.9856778609890136E-003 34 9 2.7808354988573020E-003 35 9 2.1392908281549633E-003 36 9 1.9629264996368621E-003 37 9 1.6346034208289187E-003 38 9 1.4329173308955080E-003 39 9 1.2085935031875641E-003 40 9 1.1669602247458347E-003 41 9 1.1520114261972028E-003 42 9 1.1560052019307166E-003 43 9 1.1608722602934318E-003 44 9 1.1671674495053223E-003 45 9 1.1956583685827074E-003 46 9 1.1936663532270803E-003 47 9 1.1679458191033154E-003 48 9 1.1537501357379270E-003 49 9 1.0852999960317238E-003 50 9 9.8429258780184008E-004 51 9 8.3138673526988852E-004 52 9 6.3055409720631328E-004 53 9 4.0724086778562337E-004 54 9 2.6642521258071398E-004 55 9 2.2513311522202501E-004 56 9 2.1760185914229224E-004 57 9 2.1132528800277395E-004 58 9 2.2721349057193012E-004 59 9 2.3526092165701830E-004 60 9 2.3927146067651437E-004 61 9 2.4844557003012062E-004 62 9 2.2354755052510548E-004 63 9 2.1721265910017910E-004 64 9 2.1631949878262371E-004 65 9 2.2902813067449742E-004 66 9 2.2536953206352074E-004 67 9 2.2452978772139243E-004 68 9 2.3067905457631522E-004 69 9 2.1386280533857159E-004 70 9 2.1509460095976073E-004 71 9 2.1323448430292014E-004 72 9 2.0382030671849919E-004 73 9 2.0459560724010113E-004 74 9 2.1579200387181801E-004 75 9 2.0467497797670419E-004 76 9 1.9773541891073834E-004 77 9 1.9461512967064163E-004 78 9 1.8595142582239434E-004 79 9 1.7384137892711990E-004 80 9 1.4269702983293791E-004 81 9 1.5738568019864772E-004 82 9 1.6019337499370941E-004 83 9 1.6693267572409366E-004 84 9 1.6227996500317815E-004 85 9 1.4902683789160811E-004 86 9 1.6515365595337535E-004 87 9 1.6671691122988760E-004 88 9 1.5784644668632132E-004 89 9 1.5175867794609455E-004 90 9 1.5381624445865908E-004 91 9 1.3260822466457144E-004 92 9 1.1287890185032627E-004 93 9 1.1265876021514770E-004 94 9 1.2587179688165170E-004 95 9 1.0709323176522421E-004 96 9 1.2281469774861562E-004 97 9 1.2375236650974397E-004 98 9 1.2042448799549620E-004 99 9 1.2020829821452238E-004 100 9 1.1574355969924099E-004 101 9 1.1081703520642566E-004 102 9 1.1203177771539557E-004 103 9 1.0999537631719683E-004 104 9 1.2201020087316431E-004 105 9 1.0402170754454184E-004 106 9 1.0526506014808271E-004 107 9 1.0764625789159808E-004 108 9 1.0204077465432417E-004 109 9 1.0182907721166483E-004 110 9 1.0196016413628232E-004 111 9 1.0206828795625570E-004 112 9 1.0655380830109040E-004 113 9 1.0410584592674225E-004 114 9 9.9830204228817788E-005 115 9 1.2332692133467348E-004 116 9 1.1797242197415354E-004 117 9 1.1153351776106408E-004 118 9 1.1047262395227114E-004 119 9 1.0942013827772555E-004 120 9 1.0835186770405003E-004 121 9 1.0857045435616893E-004 122 9 1.0477441577606453E-004 123 9 1.0919681396045640E-004 124 9 9.9037285206996401E-005 125 9 1.1935366383157910E-004 126 9 1.1796031579202391E-004 127 9 1.0892637776992363E-004 128 9 1.0769171522971261E-004 129 9 1.1195504389400675E-004 130 9 1.0906948457675999E-004 131 9 1.0550713357794136E-004 132 9 1.0863927616061151E-004 133 9 1.0684877950004155E-004 134 9 9.3607583932528606E-005 135 9 1.0100367396427765E-004 136 9 9.9998381647745024E-005 137 9 9.9793173932660428E-005 138 9 9.6832015305012910E-005 139 9 9.6343843581256182E-005 140 9 9.6815106917158965E-005 141 9 9.1441976497558494E-005 142 9 9.3048208905761323E-005 143 9 9.6048748582703379E-005 144 9 8.5426744474882070E-005 145 9 1.0018352294218509E-004 146 9 9.8740737960045319E-005 147 9 1.0043592548695550E-004 148 9 1.0176889817903921E-004 149 9 1.0325850717615800E-004 150 9 9.9924753200602597E-005 151 9 9.9781073848350855E-005 152 9 9.0129669767490361E-005 153 9 8.8420625406970742E-005 154 9 8.1771344628662508E-005 155 9 8.6845599781947713E-005 156 9 8.1643702919983427E-005 157 9 7.8335491365439617E-005 158 9 7.3334626870572744E-005 159 9 7.0494145853217422E-005 160 9 7.1453023030013303E-005 161 9 7.9433662721138746E-005 162 9 8.0152559576876048E-005 163 9 8.0626763180328379E-005 164 9 7.8543715033994752E-005 165 9 7.6196839062624096E-005 166 9 7.5745721830238662E-005 167 9 7.0842397160982769E-005 168 9 6.8289340816589749E-005 169 9 7.1735386584133130E-005 170 9 7.0746870544763680E-005 171 9 6.7147012397578636E-005 172 9 6.6253308632652439E-005 173 9 6.7421819578877980E-005 174 9 6.5418840354325965E-005 175 9 5.4979648693630255E-005 176 9 5.0494620581627585E-005 177 9 4.5010399316730619E-005 178 9 3.0016530487248586E-005 179 9 2.5166857782601882E-005 180 9 2.1005978369499368E-005 181 9 2.0317481000785133E-005 182 9 1.9261310627541332E-005 183 9 1.9845800511963500E-005 184 9 2.0676063883985775E-005 185 9 2.1389234172930976E-005 186 9 2.1086520610418895E-005 187 9 1.9554821100037480E-005 188 9 2.1803836434740878E-005 189 9 1.9993372725111774E-005 190 9 1.5826915137394901E-005 191 9 1.3629308404532516E-005 192 9 1.3064899355249629E-005 193 9 1.2487584403711378E-005 194 9 1.1131337826393347E-005 195 9 1.0084983366545049E-005 196 9 6.3668631079070885E-006 197 9 6.1617956905086309E-006 198 9 4.6344506860426755E-006 199 9 4.4160649530699431E-006 200 9 3.9708569961049870E-006 201 9 3.4088240706879370E-006 202 9 3.6337391169283753E-006 203 9 3.0830206615464970E-006 204 9 2.7941758228446956E-006 205 9 2.7268818461163121E-006 206 9 1.8165414002151781E-006 207 9 1.4226859745254998E-006 208 9 1.1106893280637206E-006 209 9 9.4454551465138544E-007 210 9 7.5515134633598345E-007 211 9 6.6002076827487001E-007 212 9 5.4708962000748847E-007 213 9 5.2420997967808924E-007 214 9 5.1173752395155614E-007 215 9 5.1118779682233120E-007 216 9 5.0717151142025242E-007 217 9 5.0638511344951925E-007 218 9 4.9528587779654720E-007 219 9 4.6605263710869127E-007 220 9 4.2900736275272124E-007 221 9 3.6273874909676562E-007 222 9 3.5998765287256913E-007 223 9 3.0819376466328964E-007 224 9 1.9889275131670808E-007 225 9 1.5410258585595677E-007 226 9 1.2490343747265051E-007 227 9 1.0209575415168645E-007 228 9 9.3833666629449398E-008 Chemical potential(hnc approximation) -55.2934 Chemical potential(gaussian approximation) -56.8300 node 0: completed task rism Task times cpu: 52.0s wall: 32.0s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 42 6 current total bytes 0 0 maximum total bytes 2169128 3016 maximum total K-bytes 2170 4 maximum total M-bytes 3 1 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 52.1s wall: 32.1s